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 3h6k_1_D DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYS 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.681 176.600 0.135 0.000 1.382 26 E CA 0.000 56.458 56.400 0.096 0.000 0.976 26 E CB 0.000 29.739 29.700 0.066 0.000 0.812 27 F N 3.434 123.388 119.950 0.007 0.000 2.538 27 F HA 0.284 4.809 4.527 -0.003 0.000 0.371 27 F C 0.068 175.873 175.800 0.009 0.000 1.087 27 F CA 0.488 58.492 58.000 0.006 0.000 1.250 27 F CB 0.367 39.369 39.000 0.004 0.000 1.110 27 F HN 0.263 nan 8.300 nan 0.000 0.570 28 R N 6.661 126.682 120.500 -0.798 0.000 2.514 28 R HA 0.252 4.591 4.340 -0.002 0.000 0.296 28 R C -2.293 173.476 176.300 -0.884 0.000 1.012 28 R CA -1.679 54.015 56.100 -0.677 0.000 0.897 28 R CB 1.516 31.644 30.300 -0.286 0.000 1.184 28 R HN 0.298 nan 8.270 nan 0.000 0.440 29 P HA -0.109 nan 4.420 nan 0.000 0.236 29 P C -0.059 177.129 177.300 -0.188 0.000 1.172 29 P CA 0.966 63.832 63.100 -0.389 0.000 0.759 29 P CB 0.380 31.976 31.700 -0.173 0.000 0.843 30 E N -1.883 118.205 120.200 -0.188 0.000 2.447 30 E HA 0.109 4.458 4.350 -0.002 0.000 0.195 30 E C 1.690 178.250 176.600 -0.066 0.000 1.028 30 E CA 0.329 56.672 56.400 -0.096 0.000 0.876 30 E CB -0.626 29.025 29.700 -0.081 0.000 0.885 30 E HN 0.229 nan 8.360 nan 0.000 0.500 31 M N 0.125 119.670 119.600 -0.092 0.000 2.149 31 M HA -0.119 4.360 4.480 -0.002 0.000 0.261 31 M C 0.725 177.046 176.300 0.034 0.000 1.064 31 M CA 1.049 56.340 55.300 -0.016 0.000 1.102 31 M CB 0.076 32.687 32.600 0.018 0.000 1.369 31 M HN 0.100 nan 8.290 nan 0.000 0.408 32 L N -0.033 121.218 121.223 0.047 0.000 2.629 32 L HA 0.171 4.509 4.340 -0.002 0.000 0.230 32 L C 0.565 177.460 176.870 0.042 0.000 1.151 32 L CA 0.518 55.401 54.840 0.072 0.000 0.924 32 L CB -1.147 40.981 42.059 0.116 0.000 1.137 32 L HN 0.327 nan 8.230 nan 0.000 0.457 33 Q N 0.073 119.883 119.800 0.016 0.000 2.307 33 Q HA 0.360 4.699 4.340 -0.002 0.000 0.261 33 Q C 1.179 177.188 176.000 0.016 0.000 1.051 33 Q CA 0.675 56.478 55.803 -0.001 0.000 0.911 33 Q CB 0.440 29.169 28.738 -0.015 0.000 1.227 33 Q HN 0.489 nan 8.270 nan 0.000 0.418 34 G N 3.300 112.100 108.800 -0.000 0.000 2.155 34 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.257 34 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.257 34 G C -0.294 174.720 174.900 0.190 0.000 0.983 34 G CA -0.061 45.082 45.100 0.071 0.000 0.676 34 G HN 0.479 nan 8.290 nan 0.000 0.528 35 K N 0.525 121.000 120.400 0.125 0.000 2.339 35 K HA 0.362 4.681 4.320 -0.002 0.000 0.286 35 K C 0.404 177.100 176.600 0.160 0.000 1.050 35 K CA -0.276 56.083 56.287 0.120 0.000 0.956 35 K CB 1.035 33.584 32.500 0.082 0.000 0.990 35 K HN 0.142 nan 8.250 nan 0.000 0.475 36 K N 1.579 122.057 120.400 0.130 0.000 2.349 36 K HA 0.236 4.555 4.320 -0.002 0.000 0.288 36 K C -0.399 176.247 176.600 0.077 0.000 1.058 36 K CA -0.186 56.164 56.287 0.106 0.000 0.953 36 K CB 0.739 33.241 32.500 0.003 0.000 0.997 36 K HN 0.199 nan 8.250 nan 0.000 0.477 37 V N 4.849 124.821 119.914 0.097 0.000 2.686 37 V HA 0.439 4.558 4.120 -0.002 0.000 0.306 37 V C -0.150 175.998 176.094 0.090 0.000 1.065 37 V CA -0.920 61.428 62.300 0.080 0.000 0.894 37 V CB 1.773 33.647 31.823 0.085 0.000 1.004 37 V HN 0.598 nan 8.190 nan 0.000 0.424 38 I N 3.615 124.234 120.570 0.082 0.000 2.499 38 I HA 0.548 4.717 4.170 -0.002 0.000 0.296 38 I C -0.658 175.528 176.117 0.115 0.000 0.992 38 I CA -0.665 60.716 61.300 0.135 0.000 1.297 38 I CB 1.906 40.004 38.000 0.164 0.000 1.410 38 I HN 0.302 nan 8.210 nan 0.000 0.507 39 V N 4.127 124.124 119.914 0.138 0.000 2.498 39 V HA 0.199 4.318 4.120 -0.002 0.000 0.283 39 V C 0.130 176.264 176.094 0.066 0.000 1.015 39 V CA -0.683 61.662 62.300 0.076 0.000 0.867 39 V CB 1.602 33.462 31.823 0.061 0.000 1.025 39 V HN 0.897 nan 8.190 nan 0.000 0.441 40 T N 0.595 115.172 114.554 0.038 0.000 2.849 40 T HA 0.553 4.902 4.350 -0.002 0.000 0.284 40 T C 1.099 175.841 174.700 0.069 0.000 1.004 40 T CA 0.367 62.489 62.100 0.035 0.000 1.021 40 T CB 1.457 70.404 68.868 0.132 0.000 1.013 40 T HN 1.998 nan 8.240 nan 0.000 0.527 41 G N 0.254 109.101 108.800 0.079 0.000 2.366 41 G HA2 0.011 3.970 3.960 -0.002 0.000 0.299 41 G HA3 0.011 3.970 3.960 -0.002 0.000 0.299 41 G C 0.548 175.468 174.900 0.034 0.000 1.020 41 G CA 0.072 45.225 45.100 0.089 0.000 1.026 41 G HN 1.556 nan 8.290 nan 0.000 0.512 42 A N -0.229 122.596 122.820 0.009 0.000 2.460 42 A HA 0.621 4.940 4.320 -0.002 0.000 0.258 42 A C 1.968 179.523 177.584 -0.048 0.000 1.300 42 A CA 1.246 53.269 52.037 -0.022 0.000 0.913 42 A CB 0.013 19.013 19.000 0.000 0.000 1.031 42 A HN 1.543 nan 8.150 nan 0.000 0.512 43 S N -0.073 115.608 115.700 -0.032 0.000 2.556 43 S HA 0.297 4.765 4.470 -0.002 0.000 0.216 43 S C 0.439 175.013 174.600 -0.044 0.000 0.970 43 S CA 0.205 58.381 58.200 -0.040 0.000 0.912 43 S CB -0.326 62.856 63.200 -0.030 0.000 0.790 43 S HN 0.681 nan 8.310 nan 0.000 0.504 44 K N -1.751 118.623 120.400 -0.044 0.000 2.886 44 K HA 0.548 4.867 4.320 -0.002 0.000 0.291 44 K C 0.508 177.090 176.600 -0.031 0.000 1.057 44 K CA -0.764 55.499 56.287 -0.040 0.000 0.797 44 K CB -0.488 32.003 32.500 -0.016 0.000 1.490 44 K HN 0.374 nan 8.250 nan 0.000 0.365 45 G N 0.822 109.612 108.800 -0.017 0.000 2.564 45 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.309 45 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.309 45 G C 0.868 175.757 174.900 -0.018 0.000 1.320 45 G CA 0.752 45.849 45.100 -0.005 0.000 0.941 45 G HN 0.701 nan 8.290 nan 0.000 0.543 46 I N 1.341 121.908 120.570 -0.006 0.000 2.315 46 I HA -0.173 3.996 4.170 -0.002 0.000 0.251 46 I C 3.017 179.112 176.117 -0.036 0.000 1.125 46 I CA 1.918 63.206 61.300 -0.020 0.000 1.392 46 I CB -0.724 37.267 38.000 -0.014 0.000 1.065 46 I HN 0.635 nan 8.210 nan 0.000 0.424 47 G N 0.453 109.237 108.800 -0.027 0.000 2.418 47 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 47 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 47 G C 1.791 176.639 174.900 -0.088 0.000 1.158 47 G CA 0.571 45.650 45.100 -0.034 0.000 0.771 47 G HN 0.282 nan 8.290 nan 0.000 0.545 48 R N 0.180 120.599 120.500 -0.135 0.000 2.070 48 R HA -0.097 4.242 4.340 -0.002 0.000 0.233 48 R C 2.514 178.560 176.300 -0.425 0.000 1.137 48 R CA 1.556 57.474 56.100 -0.304 0.000 0.945 48 R CB -0.188 29.937 30.300 -0.292 0.000 0.845 48 R HN 0.211 nan 8.270 nan 0.000 0.430 49 E N 0.670 120.750 120.200 -0.200 0.000 2.049 49 E HA -0.250 4.099 4.350 -0.002 0.000 0.198 49 E C 2.041 178.709 176.600 0.112 0.000 1.007 49 E CA 1.667 58.059 56.400 -0.013 0.000 0.809 49 E CB -0.412 29.342 29.700 0.091 0.000 0.749 49 E HN 0.451 nan 8.360 nan 0.000 0.450 50 M N 0.195 119.814 119.600 0.032 0.000 2.144 50 M HA -0.206 4.273 4.480 -0.002 0.000 0.260 50 M C 2.330 178.687 176.300 0.094 0.000 1.067 50 M CA 1.768 57.096 55.300 0.047 0.000 1.095 50 M CB -0.437 32.151 32.600 -0.021 0.000 1.365 50 M HN 0.094 nan 8.290 nan 0.000 0.406 51 A N -0.410 122.418 122.820 0.014 0.000 1.930 51 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 51 A C 1.794 179.494 177.584 0.193 0.000 1.175 51 A CA 1.312 53.380 52.037 0.052 0.000 0.627 51 A CB -0.805 18.176 19.000 -0.032 0.000 0.815 51 A HN 0.415 nan 8.150 nan 0.000 0.443 52 Y N -0.272 120.094 120.300 0.109 0.000 2.163 52 Y HA -0.157 4.392 4.550 -0.002 0.000 0.288 52 Y C 2.422 178.344 175.900 0.038 0.000 1.136 52 Y CA 1.195 59.341 58.100 0.076 0.000 1.147 52 Y CB -1.478 37.016 38.460 0.057 0.000 0.987 52 Y HN 0.522 nan 8.280 nan 0.000 0.509 53 H N -0.580 118.616 119.070 0.210 0.000 2.390 53 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 53 H C 2.259 177.653 175.328 0.110 0.000 1.106 53 H CA 1.892 58.018 56.048 0.131 0.000 1.297 53 H CB -0.454 29.361 29.762 0.088 0.000 1.375 53 H HN 0.209 nan 8.280 nan 0.000 0.509 54 L N -0.611 120.747 121.223 0.224 0.000 2.217 54 L HA -0.088 4.250 4.340 -0.002 0.000 0.211 54 L C 2.586 179.520 176.870 0.106 0.000 1.107 54 L CA 0.646 55.576 54.840 0.150 0.000 0.783 54 L CB -0.281 41.853 42.059 0.126 0.000 0.919 54 L HN 0.349 nan 8.230 nan 0.000 0.442 55 A N 0.118 123.008 122.820 0.118 0.000 1.930 55 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 55 A C 2.279 179.874 177.584 0.018 0.000 1.175 55 A CA 1.309 53.385 52.037 0.065 0.000 0.627 55 A CB -0.204 18.851 19.000 0.092 0.000 0.815 55 A HN 0.299 nan 8.150 nan 0.000 0.443 56 K N -0.521 119.896 120.400 0.027 0.000 2.057 56 K HA -0.014 4.305 4.320 -0.002 0.000 0.206 56 K C 1.451 178.055 176.600 0.006 0.000 1.050 56 K CA 1.538 57.824 56.287 -0.003 0.000 0.935 56 K CB -0.273 32.221 32.500 -0.010 0.000 0.715 56 K HN 0.505 nan 8.250 nan 0.000 0.439 57 M N 0.435 120.058 119.600 0.037 0.000 2.691 57 M HA 0.105 4.584 4.480 -0.002 0.000 0.227 57 M C 0.520 176.818 176.300 -0.003 0.000 1.120 57 M CA 0.397 55.712 55.300 0.025 0.000 1.034 57 M CB 0.092 32.731 32.600 0.064 0.000 1.675 57 M HN 0.334 nan 8.290 nan 0.000 0.514 58 G N 1.487 110.274 108.800 -0.021 0.000 2.305 58 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.287 58 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.287 58 G C 0.122 174.960 174.900 -0.103 0.000 1.036 58 G CA 0.213 45.275 45.100 -0.064 0.000 0.887 58 G HN 0.721 nan 8.290 nan 0.000 0.505 59 A N -0.081 122.705 122.820 -0.058 0.000 2.257 59 A HA 0.710 5.029 4.320 -0.002 0.000 0.289 59 A C 0.409 177.929 177.584 -0.106 0.000 1.095 59 A CA -0.610 51.396 52.037 -0.052 0.000 0.836 59 A CB 0.470 19.497 19.000 0.045 0.000 1.111 59 A HN 0.491 nan 8.150 nan 0.000 0.497 60 H N 0.578 119.681 119.070 0.055 0.000 2.723 60 H HA 0.361 4.916 4.556 -0.002 0.000 0.294 60 H C 0.055 175.433 175.328 0.082 0.000 1.079 60 H CA 0.048 56.137 56.048 0.069 0.000 1.411 60 H CB 0.646 30.447 29.762 0.066 0.000 1.439 60 H HN 0.526 nan 8.280 nan 0.000 0.474 61 V N 1.455 121.485 119.914 0.194 0.000 2.713 61 V HA 0.542 4.661 4.120 -0.002 0.000 0.307 61 V C 0.175 176.394 176.094 0.209 0.000 1.052 61 V CA -0.832 61.573 62.300 0.174 0.000 0.967 61 V CB 2.017 33.927 31.823 0.146 0.000 1.019 61 V HN 0.390 nan 8.190 nan 0.000 0.459 62 V N 4.447 124.479 119.914 0.196 0.000 2.439 62 V HA 0.373 4.491 4.120 -0.002 0.000 0.277 62 V C 0.012 176.282 176.094 0.293 0.000 1.008 62 V CA -0.176 62.264 62.300 0.234 0.000 0.846 62 V CB 1.447 33.351 31.823 0.135 0.000 1.031 62 V HN 1.057 nan 8.190 nan 0.000 0.441 63 V N 2.143 122.226 119.914 0.281 0.000 2.904 63 V HA 0.925 5.044 4.120 -0.002 0.000 0.305 63 V C 0.029 176.281 176.094 0.264 0.000 1.067 63 V CA 0.033 62.472 62.300 0.231 0.000 1.044 63 V CB 1.694 33.617 31.823 0.166 0.000 1.050 63 V HN 0.785 nan 8.190 nan 0.000 0.475 64 T N 1.329 115.944 114.554 0.102 0.000 2.889 64 T HA 0.825 5.174 4.350 -0.002 0.000 0.315 64 T C -0.768 173.901 174.700 -0.051 0.000 1.291 64 T CA 0.328 62.411 62.100 -0.028 0.000 1.028 64 T CB 1.482 70.016 68.868 -0.557 0.000 1.235 64 T HN 2.408 nan 8.240 nan 0.000 0.491 65 A N 2.408 125.204 122.820 -0.039 0.000 2.481 65 A HA 0.510 4.829 4.320 -0.002 0.000 0.295 65 A C 0.373 177.919 177.584 -0.064 0.000 0.986 65 A CA -0.521 51.485 52.037 -0.052 0.000 0.617 65 A CB 0.386 19.371 19.000 -0.025 0.000 1.364 65 A HN 0.819 nan 8.150 nan 0.000 0.452 66 R N 0.285 120.733 120.500 -0.087 0.000 2.148 66 R HA 0.032 4.370 4.340 -0.002 0.000 0.227 66 R C 0.138 176.393 176.300 -0.075 0.000 1.103 66 R CA 1.532 57.564 56.100 -0.114 0.000 0.983 66 R CB -0.107 30.133 30.300 -0.100 0.000 0.874 66 R HN 0.537 nan 8.270 nan 0.000 0.451 67 S N 1.293 116.960 115.700 -0.056 0.000 2.404 67 S HA 0.205 4.673 4.470 -0.002 0.000 0.309 67 S C 0.442 174.988 174.600 -0.092 0.000 1.076 67 S CA -0.538 57.626 58.200 -0.059 0.000 1.095 67 S CB 1.623 64.790 63.200 -0.053 0.000 0.972 67 S HN 0.151 nan 8.310 nan 0.000 0.484 68 K N 1.900 122.247 120.400 -0.087 0.000 2.152 68 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 68 K C 1.437 177.867 176.600 -0.282 0.000 1.048 68 K CA 1.009 57.178 56.287 -0.196 0.000 0.933 68 K CB 0.031 32.512 32.500 -0.033 0.000 0.721 68 K HN 0.482 nan 8.250 nan 0.000 0.447 69 E N 0.423 120.534 120.200 -0.148 0.000 1.997 69 E HA -0.155 4.194 4.350 -0.002 0.000 0.201 69 E C 2.283 178.805 176.600 -0.129 0.000 1.011 69 E CA 2.102 58.431 56.400 -0.117 0.000 0.847 69 E CB -0.908 28.753 29.700 -0.065 0.000 0.787 69 E HN 0.393 nan 8.360 nan 0.000 0.472 70 T N 1.250 115.747 114.554 -0.096 0.000 2.833 70 T HA -0.085 4.263 4.350 -0.002 0.000 0.269 70 T C 2.227 176.874 174.700 -0.088 0.000 1.054 70 T CA 0.806 62.863 62.100 -0.072 0.000 1.135 70 T CB -0.432 68.407 68.868 -0.048 0.000 0.869 70 T HN 0.011 nan 8.240 nan 0.000 0.466 71 L N 0.271 121.407 121.223 -0.146 0.000 2.013 71 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 71 L C 3.268 180.016 176.870 -0.204 0.000 1.073 71 L CA 1.506 56.247 54.840 -0.165 0.000 0.753 71 L CB -0.570 41.342 42.059 -0.245 0.000 0.890 71 L HN 0.267 nan 8.230 nan 0.000 0.432 72 Q N 0.203 119.792 119.800 -0.351 0.000 2.002 72 Q HA -0.279 4.060 4.340 -0.002 0.000 0.204 72 Q C 2.121 178.100 176.000 -0.036 0.000 0.988 72 Q CA 1.848 57.526 55.803 -0.209 0.000 0.843 72 Q CB -0.363 28.252 28.738 -0.206 0.000 0.908 72 Q HN 0.415 nan 8.270 nan 0.000 0.420 73 K N -0.032 120.350 120.400 -0.031 0.000 2.173 73 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 73 K C 1.884 178.545 176.600 0.102 0.000 1.046 73 K CA 1.511 57.813 56.287 0.026 0.000 0.929 73 K CB 0.028 32.532 32.500 0.007 0.000 0.720 73 K HN 0.040 nan 8.250 nan 0.000 0.453 74 V N 0.083 120.063 119.914 0.109 0.000 2.599 74 V HA -0.136 3.983 4.120 -0.002 0.000 0.245 74 V C 2.164 178.415 176.094 0.261 0.000 1.046 74 V CA 0.965 63.404 62.300 0.232 0.000 1.065 74 V CB 0.498 32.381 31.823 0.099 0.000 0.703 74 V HN 0.173 nan 8.190 nan 0.000 0.464 75 V N 1.037 121.050 119.914 0.165 0.000 2.295 75 V HA -0.242 3.876 4.120 -0.002 0.000 0.246 75 V C 2.727 178.894 176.094 0.123 0.000 1.049 75 V CA 2.356 64.751 62.300 0.158 0.000 1.024 75 V CB -0.971 30.962 31.823 0.183 0.000 0.648 75 V HN 0.758 nan 8.190 nan 0.000 0.447 76 S N -0.365 115.401 115.700 0.111 0.000 2.353 76 S HA -0.347 4.122 4.470 -0.002 0.000 0.222 76 S C 2.051 176.692 174.600 0.068 0.000 1.035 76 S CA 1.914 60.159 58.200 0.075 0.000 1.025 76 S CB -0.943 62.299 63.200 0.070 0.000 0.902 76 S HN 0.726 nan 8.310 nan 0.000 0.440 77 H N 0.370 119.448 119.070 0.013 0.000 2.518 77 H HA -0.002 4.552 4.556 -0.002 0.000 0.289 77 H C 1.868 177.150 175.328 -0.078 0.000 1.051 77 H CA 1.282 57.287 56.048 -0.073 0.000 1.280 77 H CB -0.340 29.333 29.762 -0.148 0.000 1.380 77 H HN 0.516 nan 8.280 nan 0.000 0.566 78 C N 0.184 119.551 119.300 0.112 0.000 2.466 78 C HA -0.070 4.389 4.460 -0.002 0.000 0.278 78 C C 2.980 177.954 174.990 -0.026 0.000 1.288 78 C CA 0.297 59.369 59.018 0.090 0.000 1.722 78 C CB -0.904 26.927 27.740 0.152 0.000 2.017 78 C HN 0.486 nan 8.230 nan 0.000 0.488 79 L N 0.691 121.893 121.223 -0.035 0.000 2.083 79 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 79 L C 2.318 179.125 176.870 -0.106 0.000 1.083 79 L CA 1.518 56.322 54.840 -0.061 0.000 0.752 79 L CB -0.783 41.249 42.059 -0.045 0.000 0.899 79 L HN 0.466 nan 8.230 nan 0.000 0.433 80 E N -0.005 120.093 120.200 -0.170 0.000 2.516 80 E HA -0.083 4.266 4.350 -0.002 0.000 0.199 80 E C 1.815 178.258 176.600 -0.262 0.000 1.069 80 E CA 0.480 56.743 56.400 -0.228 0.000 0.876 80 E CB 0.126 29.628 29.700 -0.329 0.000 0.843 80 E HN 0.537 nan 8.360 nan 0.000 0.530 81 L N -1.120 119.963 121.223 -0.233 0.000 2.701 81 L HA 0.266 4.604 4.340 -0.002 0.000 0.238 81 L C 1.311 178.116 176.870 -0.108 0.000 1.106 81 L CA 0.364 55.089 54.840 -0.191 0.000 0.898 81 L CB 0.789 42.731 42.059 -0.195 0.000 1.188 81 L HN 0.303 nan 8.230 nan 0.000 0.508 82 G N -0.124 108.621 108.800 -0.091 0.000 2.227 82 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.168 82 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.168 82 G C 0.400 175.259 174.900 -0.069 0.000 1.006 82 G CA -0.231 44.826 45.100 -0.071 0.000 0.684 82 G HN 0.323 nan 8.290 nan 0.000 0.489 83 A N 0.527 123.311 122.820 -0.060 0.000 2.565 83 A HA 0.658 4.977 4.320 -0.002 0.000 0.237 83 A C 1.819 179.337 177.584 -0.111 0.000 1.053 83 A CA 1.273 53.270 52.037 -0.068 0.000 0.755 83 A CB 0.266 19.252 19.000 -0.024 0.000 0.980 83 A HN 1.820 nan 8.150 nan 0.000 0.506 84 A N 2.984 125.671 122.820 -0.223 0.000 1.828 84 A HA 0.120 4.439 4.320 -0.002 0.000 0.215 84 A C 1.836 179.363 177.584 -0.095 0.000 1.203 84 A CA 2.082 53.941 52.037 -0.297 0.000 0.614 84 A CB -0.787 17.685 19.000 -0.880 0.000 0.844 84 A HN 0.775 nan 8.150 nan 0.000 0.445 85 S N -2.420 113.292 115.700 0.020 0.000 2.521 85 S HA 0.709 5.178 4.470 -0.002 0.000 0.278 85 S C -0.328 174.267 174.600 -0.008 0.000 1.140 85 S CA 0.176 58.480 58.200 0.175 0.000 1.028 85 S CB 1.265 64.764 63.200 0.498 0.000 1.203 85 S HN 1.680 nan 8.310 nan 0.000 0.491 86 A N 0.984 123.694 122.820 -0.183 0.000 1.652 86 A HA 0.513 4.832 4.320 -0.002 0.000 0.247 86 A C -1.468 175.819 177.584 -0.494 0.000 0.963 86 A CA -0.636 51.299 52.037 -0.170 0.000 0.787 86 A CB -0.576 18.372 19.000 -0.087 0.000 0.749 86 A HN 0.802 nan 8.150 nan 0.000 0.327 87 H N -0.270 118.885 119.070 0.143 0.000 2.966 87 H HA 0.832 5.387 4.556 -0.002 0.000 0.330 87 H C -0.648 174.818 175.328 0.230 0.000 1.292 87 H CA -0.223 55.904 56.048 0.132 0.000 1.127 87 H CB 1.463 31.247 29.762 0.036 0.000 1.863 87 H HN 1.101 nan 8.280 nan 0.000 0.543 88 Y N -1.131 119.323 120.300 0.258 0.000 2.638 88 Y HA 0.814 5.363 4.550 -0.002 0.000 0.339 88 Y C -1.692 174.362 175.900 0.256 0.000 1.084 88 Y CA -1.445 56.792 58.100 0.228 0.000 1.068 88 Y CB 1.535 40.088 38.460 0.155 0.000 1.294 88 Y HN 0.481 nan 8.280 nan 0.000 0.480 89 I N 2.022 122.838 120.570 0.411 0.000 2.622 89 I HA 0.553 4.722 4.170 -0.002 0.000 0.283 89 I C -0.700 175.695 176.117 0.463 0.000 1.202 89 I CA -1.092 60.434 61.300 0.376 0.000 1.075 89 I CB 1.569 39.897 38.000 0.546 0.000 1.274 89 I HN 0.960 nan 8.210 nan 0.000 0.450 90 A N 4.187 127.249 122.820 0.402 0.000 2.322 90 A HA 0.961 5.279 4.320 -0.002 0.000 0.269 90 A C 0.400 177.920 177.584 -0.106 0.000 1.094 90 A CA 0.264 52.406 52.037 0.176 0.000 0.807 90 A CB 0.943 20.022 19.000 0.133 0.000 1.047 90 A HN 1.041 nan 8.150 nan 0.000 0.487 91 G N -1.192 107.334 108.800 -0.458 0.000 2.328 91 G HA2 0.494 4.452 3.960 -0.002 0.000 0.295 91 G HA3 0.494 4.452 3.960 -0.002 0.000 0.295 91 G C -0.804 173.613 174.900 -0.805 0.000 1.413 91 G CA 0.184 44.530 45.100 -1.258 0.000 0.817 91 G HN 1.186 nan 8.290 nan 0.000 0.546 92 T N 0.419 114.553 114.554 -0.700 0.000 2.794 92 T HA 0.460 4.809 4.350 -0.002 0.000 0.280 92 T C 1.356 175.983 174.700 -0.123 0.000 0.987 92 T CA -0.621 61.304 62.100 -0.292 0.000 0.993 92 T CB 0.782 69.553 68.868 -0.162 0.000 0.939 92 T HN 0.359 nan 8.240 nan 0.000 0.449 93 M N 3.306 122.870 119.600 -0.061 0.000 2.682 93 M HA 0.103 4.581 4.480 -0.002 0.000 0.235 93 M C 1.502 177.842 176.300 0.067 0.000 1.114 93 M CA 0.643 55.953 55.300 0.016 0.000 1.053 93 M CB -0.708 31.738 32.600 -0.256 0.000 1.599 93 M HN 0.764 nan 8.290 nan 0.000 0.520 94 E N 0.363 120.588 120.200 0.041 0.000 2.204 94 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 94 E C 0.432 177.066 176.600 0.058 0.000 0.989 94 E CA 0.537 56.966 56.400 0.049 0.000 0.824 94 E CB 0.131 29.849 29.700 0.031 0.000 0.756 94 E HN 0.303 nan 8.360 nan 0.000 0.477 95 D N 0.225 120.669 120.400 0.074 0.000 2.411 95 D HA 0.020 4.659 4.640 -0.002 0.000 0.225 95 D C 0.925 177.321 176.300 0.159 0.000 1.156 95 D CA -0.083 53.979 54.000 0.105 0.000 0.874 95 D CB 0.680 41.538 40.800 0.096 0.000 1.034 95 D HN -0.107 nan 8.370 nan 0.000 0.502 96 M N 1.966 121.626 119.600 0.099 0.000 2.175 96 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 96 M C 1.834 178.179 176.300 0.076 0.000 1.063 96 M CA 0.928 56.273 55.300 0.077 0.000 1.119 96 M CB -1.130 31.492 32.600 0.038 0.000 1.377 96 M HN 0.303 nan 8.290 nan 0.000 0.415 97 T N 1.197 115.803 114.554 0.088 0.000 2.622 97 T HA -0.182 4.167 4.350 -0.002 0.000 0.266 97 T C 1.531 176.295 174.700 0.105 0.000 1.047 97 T CA 1.736 63.884 62.100 0.080 0.000 1.159 97 T CB -0.494 68.423 68.868 0.082 0.000 0.863 97 T HN 0.378 nan 8.240 nan 0.000 0.422 98 F N 2.294 122.262 119.950 0.030 0.000 2.065 98 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 98 F C 2.421 178.269 175.800 0.079 0.000 1.112 98 F CA 1.379 59.407 58.000 0.047 0.000 1.212 98 F CB -0.892 38.121 39.000 0.023 0.000 0.975 98 F HN 0.153 nan 8.300 nan 0.000 0.476 99 A N 0.184 122.943 122.820 -0.101 0.000 1.917 99 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 99 A C 2.304 179.807 177.584 -0.134 0.000 1.182 99 A CA 2.058 53.976 52.037 -0.197 0.000 0.633 99 A CB -1.171 17.841 19.000 0.021 0.000 0.819 99 A HN 0.704 nan 8.150 nan 0.000 0.448 100 E N -0.591 119.568 120.200 -0.069 0.000 2.216 100 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 100 E C 1.936 178.491 176.600 -0.075 0.000 0.988 100 E CA 1.015 57.389 56.400 -0.044 0.000 0.834 100 E CB -0.202 29.487 29.700 -0.017 0.000 0.772 100 E HN 0.773 nan 8.360 nan 0.000 0.479 101 Q N -0.384 119.354 119.800 -0.102 0.000 2.187 101 Q HA -0.065 4.274 4.340 -0.002 0.000 0.199 101 Q C 1.883 177.780 176.000 -0.171 0.000 0.957 101 Q CA 0.974 56.713 55.803 -0.105 0.000 0.857 101 Q CB -0.138 28.570 28.738 -0.049 0.000 0.929 101 Q HN 0.349 nan 8.270 nan 0.000 0.453 102 F N 0.227 119.904 119.950 -0.456 0.000 2.333 102 F HA -0.156 4.370 4.527 -0.002 0.000 0.300 102 F C 1.558 177.207 175.800 -0.252 0.000 1.083 102 F CA 0.800 58.519 58.000 -0.470 0.000 1.395 102 F CB 0.138 38.627 39.000 -0.852 0.000 1.056 102 F HN -0.203 nan 8.300 nan 0.000 0.529 103 V N 0.301 119.999 119.914 -0.360 0.000 2.535 103 V HA -0.082 4.037 4.120 -0.002 0.000 0.246 103 V C 2.754 178.660 176.094 -0.313 0.000 1.045 103 V CA 1.247 63.323 62.300 -0.373 0.000 1.058 103 V CB -1.034 30.722 31.823 -0.111 0.000 0.689 103 V HN 0.448 nan 8.190 nan 0.000 0.461 104 A N 1.085 123.774 122.820 -0.219 0.000 1.873 104 A HA -0.325 3.994 4.320 -0.002 0.000 0.218 104 A C 2.224 179.681 177.584 -0.211 0.000 1.193 104 A CA 2.371 54.306 52.037 -0.171 0.000 0.629 104 A CB -0.594 18.334 19.000 -0.120 0.000 0.826 104 A HN 0.741 nan 8.150 nan 0.000 0.447 105 Q N -1.127 118.522 119.800 -0.252 0.000 2.245 105 Q HA 0.169 4.508 4.340 -0.002 0.000 0.201 105 Q C 2.006 177.814 176.000 -0.321 0.000 0.955 105 Q CA 1.150 56.808 55.803 -0.242 0.000 0.870 105 Q CB -0.397 28.230 28.738 -0.185 0.000 0.945 105 Q HN 0.515 nan 8.270 nan 0.000 0.461 106 A N 1.936 124.461 122.820 -0.491 0.000 1.873 106 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 106 A C 2.343 179.747 177.584 -0.300 0.000 1.186 106 A CA 1.344 53.092 52.037 -0.482 0.000 0.616 106 A CB -1.115 17.423 19.000 -0.770 0.000 0.823 106 A HN 0.539 nan 8.150 nan 0.000 0.442 107 G N -0.984 107.657 108.800 -0.265 0.000 2.679 107 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.212 107 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.212 107 G C 1.445 176.249 174.900 -0.160 0.000 1.137 107 G CA 0.960 45.952 45.100 -0.180 0.000 0.787 107 G HN 0.541 nan 8.290 nan 0.000 0.534 108 K N -0.367 119.927 120.400 -0.177 0.000 2.202 108 K HA 0.136 4.455 4.320 -0.002 0.000 0.201 108 K C 2.085 178.583 176.600 -0.171 0.000 1.051 108 K CA -0.076 56.119 56.287 -0.152 0.000 0.977 108 K CB -0.071 32.345 32.500 -0.140 0.000 0.792 108 K HN 0.134 nan 8.250 nan 0.000 0.469 109 L N 1.119 122.210 121.223 -0.221 0.000 2.187 109 L HA -0.067 4.272 4.340 -0.002 0.000 0.213 109 L C 2.064 178.792 176.870 -0.236 0.000 1.100 109 L CA 1.629 56.296 54.840 -0.289 0.000 0.765 109 L CB -0.230 41.566 42.059 -0.438 0.000 0.904 109 L HN 0.276 nan 8.230 nan 0.000 0.437 110 M N -2.748 116.736 119.600 -0.194 0.000 2.379 110 M HA 0.296 4.775 4.480 -0.002 0.000 0.265 110 M C 1.305 177.486 176.300 -0.198 0.000 1.095 110 M CA 0.686 55.866 55.300 -0.200 0.000 1.075 110 M CB 0.660 33.158 32.600 -0.170 0.000 1.443 110 M HN 0.257 nan 8.290 nan 0.000 0.519 111 G N 1.521 110.230 108.800 -0.151 0.000 2.147 111 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.244 111 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.244 111 G C 0.224 175.061 174.900 -0.105 0.000 1.005 111 G CA 0.035 45.063 45.100 -0.120 0.000 0.713 111 G HN 0.806 nan 8.290 nan 0.000 0.515 112 G N -1.863 106.873 108.800 -0.107 0.000 2.324 112 G HA2 0.595 4.553 3.960 -0.002 0.000 0.293 112 G HA3 0.595 4.553 3.960 -0.002 0.000 0.293 112 G C -1.969 172.887 174.900 -0.073 0.000 1.297 112 G CA 0.014 45.065 45.100 -0.081 0.000 0.853 112 G HN 1.559 nan 8.290 nan 0.000 0.535 113 L N 0.029 121.223 121.223 -0.047 0.000 2.543 113 L HA 0.691 5.030 4.340 -0.002 0.000 0.265 113 L C -0.512 176.353 176.870 -0.008 0.000 0.945 113 L CA -0.515 54.308 54.840 -0.029 0.000 0.869 113 L CB 2.071 44.109 42.059 -0.036 0.000 1.294 113 L HN 0.609 nan 8.230 nan 0.000 0.405 114 D N 3.679 124.085 120.400 0.010 0.000 2.470 114 D HA 0.215 4.854 4.640 -0.002 0.000 0.238 114 D C -0.046 176.269 176.300 0.025 0.000 1.054 114 D CA 0.610 54.622 54.000 0.020 0.000 0.896 114 D CB 0.920 41.739 40.800 0.033 0.000 1.118 114 D HN 0.445 nan 8.370 nan 0.000 0.497 115 M N 1.311 120.928 119.600 0.029 0.000 2.378 115 M HA 0.329 4.808 4.480 -0.002 0.000 0.289 115 M C -2.189 174.124 176.300 0.022 0.000 1.136 115 M CA -0.866 54.450 55.300 0.026 0.000 0.917 115 M CB 2.736 35.354 32.600 0.031 0.000 1.669 115 M HN -0.177 nan 8.290 nan 0.000 0.461 116 L N 6.968 128.198 121.223 0.011 0.000 2.318 116 L HA 0.604 4.943 4.340 -0.002 0.000 0.277 116 L C -1.742 175.107 176.870 -0.034 0.000 1.008 116 L CA -0.129 54.714 54.840 0.005 0.000 0.846 116 L CB 1.084 43.150 42.059 0.013 0.000 1.220 116 L HN 0.690 nan 8.230 nan 0.000 0.423 117 I N 6.750 127.301 120.570 -0.031 0.000 2.337 117 I HA 0.240 4.409 4.170 -0.002 0.000 0.285 117 I C -0.533 175.509 176.117 -0.125 0.000 1.041 117 I CA -0.445 60.813 61.300 -0.069 0.000 1.199 117 I CB 0.898 38.876 38.000 -0.037 0.000 1.370 117 I HN 0.479 nan 8.210 nan 0.000 0.470 118 L N 6.381 127.458 121.223 -0.242 0.000 2.312 118 L HA 0.255 4.593 4.340 -0.002 0.000 0.287 118 L C 0.682 177.326 176.870 -0.377 0.000 1.091 118 L CA 0.100 54.621 54.840 -0.533 0.000 0.846 118 L CB 0.191 41.701 42.059 -0.915 0.000 1.219 118 L HN 0.609 nan 8.230 nan 0.000 0.439 119 N N 0.895 119.459 118.700 -0.226 0.000 2.266 119 N HA -0.045 4.694 4.740 -0.002 0.000 0.217 119 N C 0.603 176.173 175.510 0.102 0.000 1.211 119 N CA -0.383 52.667 53.050 -0.000 0.000 0.881 119 N CB 0.499 38.990 38.487 0.006 0.000 1.153 119 N HN 0.626 nan 8.380 nan 0.000 0.489 120 H N 1.174 120.322 119.070 0.130 0.000 2.871 120 H HA 0.223 4.778 4.556 -0.002 0.000 0.355 120 H C 0.134 175.627 175.328 0.275 0.000 1.092 120 H CA 0.228 56.380 56.048 0.173 0.000 1.420 120 H CB 0.488 30.317 29.762 0.113 0.000 1.400 120 H HN 0.280 nan 8.280 nan 0.000 0.604 121 I N -0.616 120.133 120.570 0.300 0.000 2.769 121 I HA 0.338 4.506 4.170 -0.002 0.000 0.298 121 I C -0.068 176.194 176.117 0.242 0.000 1.128 121 I CA -1.143 60.304 61.300 0.246 0.000 1.031 121 I CB 2.458 40.596 38.000 0.230 0.000 1.235 121 I HN 0.531 nan 8.210 nan 0.000 0.423 122 T N 2.618 117.309 114.554 0.227 0.000 2.898 122 T HA 0.124 4.473 4.350 -0.002 0.000 0.301 122 T C 0.236 175.053 174.700 0.195 0.000 1.049 122 T CA -0.024 62.193 62.100 0.195 0.000 1.095 122 T CB 0.213 69.194 68.868 0.188 0.000 0.976 122 T HN 0.868 nan 8.240 nan 0.000 0.539 123 N N 2.388 121.174 118.700 0.142 0.000 2.357 123 N HA 0.101 4.840 4.740 -0.002 0.000 0.257 123 N C -0.481 175.097 175.510 0.114 0.000 1.250 123 N CA 0.572 53.685 53.050 0.104 0.000 0.862 123 N CB 0.495 39.015 38.487 0.055 0.000 1.066 123 N HN 0.640 nan 8.380 nan 0.000 0.468 124 T N 0.738 115.351 114.554 0.097 0.000 2.868 124 T HA 0.640 4.989 4.350 -0.002 0.000 0.306 124 T C -1.053 173.655 174.700 0.013 0.000 1.224 124 T CA -0.373 61.771 62.100 0.073 0.000 1.012 124 T CB 0.546 69.600 68.868 0.311 0.000 1.221 124 T HN 0.839 nan 8.240 nan 0.000 0.499 125 S N 2.325 118.022 115.700 -0.005 0.000 2.697 125 S HA 0.757 5.226 4.470 -0.002 0.000 0.289 125 S C -0.944 173.670 174.600 0.022 0.000 1.149 125 S CA -1.026 57.172 58.200 -0.005 0.000 0.850 125 S CB 0.841 64.031 63.200 -0.016 0.000 1.151 125 S HN 0.816 nan 8.310 nan 0.000 0.491 126 L N 2.136 123.371 121.223 0.020 0.000 2.380 126 L HA 0.562 4.900 4.340 -0.002 0.000 0.273 126 L C 0.047 176.938 176.870 0.035 0.000 1.138 126 L CA -0.303 54.558 54.840 0.036 0.000 0.832 126 L CB 0.128 42.211 42.059 0.040 0.000 1.124 126 L HN 0.704 nan 8.230 nan 0.000 0.454 127 N N 2.049 120.775 118.700 0.042 0.000 3.217 127 N HA 0.274 5.013 4.740 -0.002 0.000 0.236 127 N C -1.119 174.411 175.510 0.034 0.000 1.136 127 N CA -0.580 52.497 53.050 0.044 0.000 0.997 127 N CB 1.521 40.046 38.487 0.063 0.000 1.658 127 N HN 0.385 nan 8.380 nan 0.000 0.527 128 L N 1.883 123.103 121.223 -0.005 0.000 2.485 128 L HA 0.208 4.547 4.340 -0.002 0.000 0.275 128 L C 0.570 177.389 176.870 -0.085 0.000 1.207 128 L CA -0.142 54.643 54.840 -0.092 0.000 0.855 128 L CB 0.044 41.968 42.059 -0.225 0.000 1.114 128 L HN 0.500 nan 8.230 nan 0.000 0.485 129 F N 3.274 123.117 119.950 -0.177 0.000 2.504 129 F HA 0.110 4.636 4.527 -0.002 0.000 0.369 129 F C 1.050 176.709 175.800 -0.235 0.000 1.082 129 F CA 0.342 58.272 58.000 -0.116 0.000 1.216 129 F CB 0.192 39.148 39.000 -0.072 0.000 1.108 129 F HN 0.428 nan 8.300 nan 0.000 0.554 130 H N 3.349 121.978 119.070 -0.734 0.000 2.302 130 H HA 0.133 4.688 4.556 -0.002 0.000 0.252 130 H C 0.387 175.240 175.328 -0.791 0.000 1.017 130 H CA 1.031 56.752 56.048 -0.545 0.000 1.404 130 H CB 0.490 30.087 29.762 -0.275 0.000 1.394 130 H HN 0.673 nan 8.280 nan 0.000 0.560 131 D N -0.616 119.436 120.400 -0.580 0.000 2.615 131 D HA -0.017 4.621 4.640 -0.002 0.000 0.274 131 D C -0.308 175.856 176.300 -0.226 0.000 1.512 131 D CA -0.137 53.638 54.000 -0.375 0.000 0.803 131 D CB -0.499 40.223 40.800 -0.130 0.000 1.182 131 D HN -0.034 nan 8.370 nan 0.000 0.473 132 D N 1.747 121.962 120.400 -0.310 0.000 2.608 132 D HA 0.055 4.694 4.640 -0.002 0.000 0.224 132 D C 1.423 177.884 176.300 0.268 0.000 1.123 132 D CA -0.246 53.781 54.000 0.046 0.000 1.030 132 D CB 0.111 40.978 40.800 0.112 0.000 1.093 132 D HN 0.099 nan 8.370 nan 0.000 0.497 133 I N 1.202 121.914 120.570 0.236 0.000 2.335 133 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 133 I C 2.192 178.431 176.117 0.202 0.000 1.129 133 I CA 0.903 62.347 61.300 0.240 0.000 1.402 133 I CB -0.991 37.109 38.000 0.167 0.000 1.069 133 I HN 0.555 nan 8.210 nan 0.000 0.424 134 H N 1.130 120.279 119.070 0.132 0.000 2.265 134 H HA -0.274 4.280 4.556 -0.002 0.000 0.295 134 H C 2.356 177.789 175.328 0.176 0.000 1.084 134 H CA 2.434 58.556 56.048 0.124 0.000 1.261 134 H CB -0.405 29.418 29.762 0.101 0.000 1.360 134 H HN 0.446 nan 8.280 nan 0.000 0.487 135 H N 0.010 119.181 119.070 0.168 0.000 2.387 135 H HA -0.083 4.471 4.556 -0.002 0.000 0.299 135 H C 2.404 177.770 175.328 0.063 0.000 1.090 135 H CA 1.235 57.350 56.048 0.112 0.000 1.332 135 H CB 0.317 30.191 29.762 0.186 0.000 1.386 135 H HN 0.186 nan 8.280 nan 0.000 0.516 136 V N 1.319 121.239 119.914 0.011 0.000 2.295 136 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 136 V C 2.754 178.792 176.094 -0.094 0.000 1.049 136 V CA 2.217 64.462 62.300 -0.092 0.000 1.024 136 V CB -0.651 31.172 31.823 -0.000 0.000 0.648 136 V HN 0.414 nan 8.190 nan 0.000 0.447 137 R N 0.281 120.748 120.500 -0.055 0.000 2.075 137 R HA -0.200 4.138 4.340 -0.002 0.000 0.232 137 R C 2.399 178.650 176.300 -0.083 0.000 1.126 137 R CA 2.044 58.107 56.100 -0.062 0.000 0.963 137 R CB -0.253 30.015 30.300 -0.053 0.000 0.858 137 R HN 0.458 nan 8.270 nan 0.000 0.435 138 K N -0.015 120.301 120.400 -0.139 0.000 2.002 138 K HA -0.084 4.235 4.320 -0.002 0.000 0.209 138 K C 2.075 178.666 176.600 -0.015 0.000 1.048 138 K CA 1.942 58.175 56.287 -0.091 0.000 0.930 138 K CB -0.044 32.388 32.500 -0.114 0.000 0.714 138 K HN 0.111 nan 8.250 nan 0.000 0.438 139 S N 1.154 116.831 115.700 -0.038 0.000 2.372 139 S HA -0.256 4.213 4.470 -0.002 0.000 0.227 139 S C 1.801 176.383 174.600 -0.031 0.000 1.044 139 S CA 1.925 60.098 58.200 -0.045 0.000 1.050 139 S CB -0.323 62.766 63.200 -0.185 0.000 0.901 139 S HN 0.436 nan 8.310 nan 0.000 0.447 140 M N 0.782 120.359 119.600 -0.039 0.000 2.202 140 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 140 M C 1.905 178.265 176.300 0.100 0.000 1.063 140 M CA 1.658 56.976 55.300 0.030 0.000 1.097 140 M CB -0.063 32.541 32.600 0.007 0.000 1.382 140 M HN 0.214 nan 8.290 nan 0.000 0.413 141 E N -0.759 119.469 120.200 0.046 0.000 2.042 141 E HA -0.088 4.261 4.350 -0.002 0.000 0.189 141 E C 1.832 178.473 176.600 0.069 0.000 0.974 141 E CA 1.233 57.657 56.400 0.041 0.000 0.806 141 E CB 0.145 29.858 29.700 0.022 0.000 0.769 141 E HN 0.368 nan 8.360 nan 0.000 0.451 142 V N 1.451 121.423 119.914 0.097 0.000 2.346 142 V HA -0.170 3.948 4.120 -0.002 0.000 0.244 142 V C 1.555 177.773 176.094 0.207 0.000 1.037 142 V CA 1.676 64.090 62.300 0.190 0.000 1.029 142 V CB -0.513 31.423 31.823 0.188 0.000 0.663 142 V HN 0.243 nan 8.190 nan 0.000 0.454 143 N N -0.942 117.785 118.700 0.046 0.000 2.459 143 N HA -0.060 4.679 4.740 -0.002 0.000 0.181 143 N C 1.140 176.377 175.510 -0.456 0.000 1.046 143 N CA 1.182 54.117 53.050 -0.191 0.000 0.904 143 N CB 0.045 38.438 38.487 -0.157 0.000 0.964 143 N HN 0.622 nan 8.380 nan 0.000 0.444 144 F N -1.164 118.593 119.950 -0.321 0.000 2.083 144 F HA 0.272 4.798 4.527 -0.002 0.000 0.259 144 F C 1.442 177.199 175.800 -0.071 0.000 0.953 144 F CA -0.237 57.597 58.000 -0.276 0.000 1.156 144 F CB -0.578 38.299 39.000 -0.205 0.000 1.297 144 F HN -0.222 nan 8.300 nan 0.000 0.733 145 L N 1.532 122.486 121.223 -0.448 0.000 2.017 145 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 145 L C 2.869 179.598 176.870 -0.235 0.000 1.073 145 L CA 2.523 57.038 54.840 -0.542 0.000 0.745 145 L CB -1.153 40.770 42.059 -0.228 0.000 0.894 145 L HN 0.500 nan 8.230 nan 0.000 0.432 146 S N -1.768 113.945 115.700 0.021 0.000 2.387 146 S HA -0.288 4.181 4.470 -0.002 0.000 0.230 146 S C 2.107 176.853 174.600 0.244 0.000 1.035 146 S CA 1.324 59.627 58.200 0.171 0.000 1.014 146 S CB -1.008 62.397 63.200 0.342 0.000 0.836 146 S HN 0.411 nan 8.310 nan 0.000 0.466 147 Y N 1.973 122.285 120.300 0.021 0.000 2.165 147 Y HA -0.025 4.524 4.550 -0.002 0.000 0.286 147 Y C 2.781 178.748 175.900 0.113 0.000 1.155 147 Y CA 0.499 58.648 58.100 0.082 0.000 1.164 147 Y CB -0.921 37.611 38.460 0.120 0.000 0.978 147 Y HN 0.176 nan 8.280 nan 0.000 0.513 148 V N -1.617 118.298 119.914 0.001 0.000 2.548 148 V HA -0.192 3.926 4.120 -0.002 0.000 0.249 148 V C 2.222 178.287 176.094 -0.049 0.000 1.055 148 V CA 1.126 63.320 62.300 -0.176 0.000 1.065 148 V CB -0.816 30.535 31.823 -0.787 0.000 0.681 148 V HN 0.185 nan 8.190 nan 0.000 0.462 149 V N -0.029 119.858 119.914 -0.044 0.000 2.270 149 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 149 V C 2.346 178.466 176.094 0.044 0.000 1.043 149 V CA 1.916 64.213 62.300 -0.006 0.000 1.014 149 V CB -0.472 31.348 31.823 -0.006 0.000 0.645 149 V HN 0.426 nan 8.190 nan 0.000 0.447 150 L N -0.313 120.955 121.223 0.074 0.000 2.043 150 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 150 L C 2.609 179.539 176.870 0.100 0.000 1.075 150 L CA 2.109 56.999 54.840 0.084 0.000 0.752 150 L CB -1.033 41.077 42.059 0.086 0.000 0.891 150 L HN 0.352 nan 8.230 nan 0.000 0.432 151 T N -0.834 113.815 114.554 0.158 0.000 2.708 151 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 151 T C 2.015 176.817 174.700 0.170 0.000 1.037 151 T CA 1.372 63.604 62.100 0.220 0.000 1.146 151 T CB -0.222 68.901 68.868 0.425 0.000 0.865 151 T HN 0.042 nan 8.240 nan 0.000 0.435 152 V N 1.543 121.541 119.914 0.140 0.000 2.324 152 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 152 V C 2.706 178.838 176.094 0.062 0.000 1.060 152 V CA 1.944 64.304 62.300 0.100 0.000 1.042 152 V CB -0.913 30.949 31.823 0.064 0.000 0.650 152 V HN 0.558 nan 8.190 nan 0.000 0.450 153 A N -1.145 121.702 122.820 0.044 0.000 2.123 153 A HA 0.325 4.643 4.320 -0.002 0.000 0.214 153 A C 2.103 179.689 177.584 0.003 0.000 1.152 153 A CA 1.188 53.233 52.037 0.012 0.000 0.728 153 A CB -0.257 18.740 19.000 -0.005 0.000 0.814 153 A HN 0.554 nan 8.150 nan 0.000 0.464 154 A N -1.102 121.734 122.820 0.027 0.000 2.267 154 A HA 0.366 4.684 4.320 -0.002 0.000 0.213 154 A C 1.743 179.341 177.584 0.024 0.000 1.192 154 A CA 0.488 52.534 52.037 0.015 0.000 0.851 154 A CB -0.312 18.706 19.000 0.029 0.000 0.881 154 A HN 0.393 nan 8.150 nan 0.000 0.494 155 L N 0.770 122.019 121.223 0.044 0.000 1.989 155 L HA -0.036 4.303 4.340 -0.002 0.000 0.211 155 L C -0.765 176.102 176.870 -0.005 0.000 1.071 155 L CA 2.401 57.265 54.840 0.039 0.000 0.749 155 L CB -1.049 41.049 42.059 0.066 0.000 0.890 155 L HN 0.141 nan 8.230 nan 0.000 0.431 156 P HA -0.218 nan 4.420 nan 0.000 0.215 156 P C 2.046 179.327 177.300 -0.031 0.000 1.163 156 P CA 1.935 65.019 63.100 -0.026 0.000 0.894 156 P CB -0.117 31.568 31.700 -0.025 0.000 0.791 157 M N -1.814 117.768 119.600 -0.030 0.000 2.108 157 M HA -0.149 4.330 4.480 -0.002 0.000 0.261 157 M C 2.170 178.453 176.300 -0.028 0.000 1.066 157 M CA 1.747 57.027 55.300 -0.034 0.000 1.107 157 M CB -0.906 31.669 32.600 -0.042 0.000 1.356 157 M HN -0.069 nan 8.290 nan 0.000 0.406 158 L N -0.290 120.922 121.223 -0.019 0.000 2.072 158 L HA -0.193 4.146 4.340 -0.002 0.000 0.205 158 L C 2.459 179.311 176.870 -0.030 0.000 1.079 158 L CA 1.224 56.056 54.840 -0.012 0.000 0.752 158 L CB -0.603 41.461 42.059 0.009 0.000 0.906 158 L HN 0.254 nan 8.230 nan 0.000 0.436 159 K N -0.299 120.071 120.400 -0.049 0.000 2.034 159 K HA -0.311 4.008 4.320 -0.002 0.000 0.214 159 K C 2.159 178.728 176.600 -0.052 0.000 1.051 159 K CA 1.916 58.160 56.287 -0.072 0.000 0.931 159 K CB -0.199 32.251 32.500 -0.084 0.000 0.715 159 K HN 0.097 nan 8.250 nan 0.000 0.446 160 Q N 0.961 120.736 119.800 -0.041 0.000 1.998 160 Q HA -0.168 4.170 4.340 -0.002 0.000 0.209 160 Q C 1.826 177.810 176.000 -0.027 0.000 1.002 160 Q CA 2.628 58.411 55.803 -0.034 0.000 0.858 160 Q CB -0.394 28.324 28.738 -0.032 0.000 0.932 160 Q HN 0.366 nan 8.270 nan 0.000 0.416 161 S N -0.655 115.032 115.700 -0.023 0.000 2.650 161 S HA 0.056 4.524 4.470 -0.002 0.000 0.219 161 S C 0.116 174.710 174.600 -0.010 0.000 0.960 161 S CA 0.325 58.517 58.200 -0.014 0.000 0.925 161 S CB -0.299 62.896 63.200 -0.009 0.000 0.775 161 S HN 0.449 nan 8.310 nan 0.000 0.525 162 N N 1.711 120.401 118.700 -0.017 0.000 2.714 162 N HA -0.112 4.627 4.740 -0.002 0.000 0.252 162 N C 0.306 175.816 175.510 -0.000 0.000 1.014 162 N CA 1.030 54.071 53.050 -0.015 0.000 0.735 162 N CB -1.542 36.938 38.487 -0.012 0.000 0.924 162 N HN 0.742 nan 8.380 nan 0.000 0.540 163 G N -1.420 107.382 108.800 0.004 0.000 2.531 163 G HA2 0.619 4.578 3.960 -0.002 0.000 0.281 163 G HA3 0.619 4.578 3.960 -0.002 0.000 0.281 163 G C -0.250 174.666 174.900 0.026 0.000 1.382 163 G CA -0.242 44.868 45.100 0.016 0.000 1.045 163 G HN 0.181 nan 8.290 nan 0.000 0.533 164 S N -1.160 114.556 115.700 0.027 0.000 2.593 164 S HA 0.598 5.067 4.470 -0.002 0.000 0.297 164 S C -0.509 174.105 174.600 0.022 0.000 1.112 164 S CA -0.289 57.926 58.200 0.026 0.000 1.043 164 S CB 1.299 64.507 63.200 0.013 0.000 1.054 164 S HN 0.370 nan 8.310 nan 0.000 0.516 165 I N 2.450 123.031 120.570 0.018 0.000 2.382 165 I HA 0.400 4.569 4.170 -0.002 0.000 0.286 165 I C -0.948 175.120 176.117 -0.082 0.000 1.002 165 I CA -0.688 60.601 61.300 -0.019 0.000 1.135 165 I CB 1.604 39.617 38.000 0.021 0.000 1.288 165 I HN 0.222 nan 8.210 nan 0.000 0.448 166 V N 6.969 126.820 119.914 -0.106 0.000 2.547 166 V HA 0.484 4.603 4.120 -0.002 0.000 0.299 166 V C -0.151 175.839 176.094 -0.172 0.000 1.040 166 V CA -0.710 61.516 62.300 -0.123 0.000 0.913 166 V CB 2.211 33.978 31.823 -0.093 0.000 0.992 166 V HN 0.405 nan 8.190 nan 0.000 0.449 167 V N 4.619 124.434 119.914 -0.165 0.000 2.398 167 V HA 0.275 4.394 4.120 -0.002 0.000 0.282 167 V C -0.182 175.889 176.094 -0.039 0.000 1.014 167 V CA -0.583 61.632 62.300 -0.141 0.000 0.838 167 V CB 1.723 33.377 31.823 -0.281 0.000 1.018 167 V HN 0.639 nan 8.190 nan 0.000 0.432 168 V N 3.978 123.902 119.914 0.016 0.000 2.521 168 V HA 0.412 4.531 4.120 -0.002 0.000 0.286 168 V C 0.647 176.769 176.094 0.047 0.000 1.034 168 V CA 0.825 63.142 62.300 0.027 0.000 1.045 168 V CB 1.102 32.945 31.823 0.034 0.000 0.974 168 V HN 0.914 nan 8.190 nan 0.000 0.480 169 S N 3.179 118.895 115.700 0.026 0.000 2.971 169 S HA 0.888 5.356 4.470 -0.002 0.000 0.320 169 S C -0.484 174.152 174.600 0.060 0.000 1.111 169 S CA -0.194 58.014 58.200 0.013 0.000 0.870 169 S CB 2.111 65.301 63.200 -0.017 0.000 1.331 169 S HN 0.829 nan 8.310 nan 0.000 0.635 170 S N -0.226 115.510 115.700 0.061 0.000 2.643 170 S HA 0.447 4.915 4.470 -0.002 0.000 0.270 170 S C 0.766 175.416 174.600 0.084 0.000 1.166 170 S CA -0.855 57.416 58.200 0.118 0.000 0.815 170 S CB 0.508 63.862 63.200 0.258 0.000 1.139 170 S HN 0.585 nan 8.310 nan 0.000 0.472 171 L N 0.757 122.027 121.223 0.078 0.000 2.043 171 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 171 L C 2.511 179.441 176.870 0.100 0.000 1.075 171 L CA 1.888 56.754 54.840 0.044 0.000 0.752 171 L CB -0.746 41.309 42.059 -0.006 0.000 0.891 171 L HN 0.936 nan 8.230 nan 0.000 0.432 172 A N -0.153 122.784 122.820 0.194 0.000 2.248 172 A HA 0.034 4.353 4.320 -0.002 0.000 0.210 172 A C 1.872 179.658 177.584 0.337 0.000 1.174 172 A CA 1.188 53.412 52.037 0.313 0.000 0.750 172 A CB -0.696 18.576 19.000 0.452 0.000 0.780 172 A HN 0.468 nan 8.150 nan 0.000 0.478 173 G N -1.933 106.932 108.800 0.108 0.000 3.453 173 G HA2 0.292 4.251 3.960 -0.002 0.000 0.263 173 G HA3 0.292 4.251 3.960 -0.002 0.000 0.263 173 G C 1.046 175.515 174.900 -0.719 0.000 1.060 173 G CA -0.009 44.997 45.100 -0.156 0.000 0.793 173 G HN 0.248 nan 8.290 nan 0.000 0.532 174 K N -0.456 119.685 120.400 -0.431 0.000 2.603 174 K HA 0.216 4.535 4.320 -0.002 0.000 0.205 174 K C 0.442 176.985 176.600 -0.097 0.000 1.500 174 K CA 0.474 56.525 56.287 -0.393 0.000 1.059 174 K CB 1.240 33.645 32.500 -0.159 0.000 1.416 174 K HN 0.306 nan 8.250 nan 0.000 0.562 175 V N -1.717 118.275 119.914 0.129 0.000 3.141 175 V HA 0.866 4.984 4.120 -0.002 0.000 0.312 175 V C -1.000 175.297 176.094 0.338 0.000 1.157 175 V CA -1.310 61.135 62.300 0.240 0.000 1.041 175 V CB 1.791 33.687 31.823 0.121 0.000 1.071 175 V HN 0.043 nan 8.190 nan 0.000 0.441 176 A N 2.034 124.995 122.820 0.235 0.000 2.260 176 A HA 0.768 5.087 4.320 -0.002 0.000 0.308 176 A C -1.079 176.621 177.584 0.193 0.000 1.254 176 A CA -0.375 51.757 52.037 0.158 0.000 0.874 176 A CB 0.112 19.136 19.000 0.039 0.000 1.153 176 A HN 1.464 nan 8.150 nan 0.000 0.527 177 Y N 4.826 125.159 120.300 0.056 0.000 2.425 177 Y HA 0.626 5.176 4.550 -0.001 0.000 0.344 177 Y C -2.395 173.521 175.900 0.026 0.000 0.969 177 Y CA -2.320 55.803 58.100 0.039 0.000 1.052 177 Y CB 1.983 40.471 38.460 0.047 0.000 1.215 177 Y HN 0.568 nan 8.280 nan 0.000 0.451 178 P HA 0.194 nan 4.420 nan 0.000 0.274 178 P C -0.238 176.759 177.300 -0.506 0.000 1.231 178 P CA 0.137 62.954 63.100 -0.471 0.000 0.790 178 P CB 1.112 32.559 31.700 -0.420 0.000 0.951 179 M N -1.638 117.837 119.600 -0.210 0.000 2.979 179 M HA -0.173 4.306 4.480 -0.002 0.000 0.202 179 M C 0.325 176.636 176.300 0.019 0.000 0.602 179 M CA 1.111 56.356 55.300 -0.091 0.000 0.774 179 M CB -2.280 30.248 32.600 -0.119 0.000 2.769 179 M HN 0.295 nan 8.290 nan 0.000 0.294 180 V N -2.473 117.470 119.914 0.048 0.000 2.666 180 V HA 0.797 4.916 4.120 -0.002 0.000 0.306 180 V C 1.216 177.399 176.094 0.148 0.000 1.156 180 V CA 0.276 62.664 62.300 0.146 0.000 1.274 180 V CB 0.330 32.264 31.823 0.185 0.000 1.536 180 V HN 0.331 nan 8.190 nan 0.000 0.640 181 A N 1.899 124.758 122.820 0.066 0.000 1.855 181 A HA 0.160 4.479 4.320 -0.002 0.000 0.215 181 A C 2.382 179.924 177.584 -0.071 0.000 1.191 181 A CA 2.226 54.238 52.037 -0.041 0.000 0.613 181 A CB -0.709 18.216 19.000 -0.125 0.000 0.829 181 A HN 1.283 nan 8.150 nan 0.000 0.442 182 A N -1.598 121.188 122.820 -0.057 0.000 1.898 182 A HA -0.087 4.231 4.320 -0.002 0.000 0.216 182 A C 2.151 179.679 177.584 -0.093 0.000 1.181 182 A CA 1.678 53.623 52.037 -0.153 0.000 0.620 182 A CB -0.904 17.916 19.000 -0.301 0.000 0.819 182 A HN 0.752 nan 8.150 nan 0.000 0.442 183 Y N 0.958 121.199 120.300 -0.098 0.000 2.070 183 Y HA -0.260 4.289 4.550 -0.003 0.000 0.280 183 Y C 2.932 178.833 175.900 0.003 0.000 1.148 183 Y CA 2.299 60.387 58.100 -0.020 0.000 1.125 183 Y CB -0.567 37.931 38.460 0.063 0.000 0.975 183 Y HN 0.336 nan 8.280 nan 0.000 0.492 184 S N 0.189 115.995 115.700 0.177 0.000 2.374 184 S HA -0.279 4.189 4.470 -0.002 0.000 0.227 184 S C 2.239 176.845 174.600 0.011 0.000 1.037 184 S CA 1.641 59.919 58.200 0.130 0.000 1.024 184 S CB -0.982 62.300 63.200 0.138 0.000 0.861 184 S HN 0.663 nan 8.310 nan 0.000 0.456 185 A N 1.054 123.805 122.820 -0.115 0.000 1.940 185 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 185 A C 2.501 179.986 177.584 -0.164 0.000 1.176 185 A CA 2.330 54.260 52.037 -0.178 0.000 0.631 185 A CB -1.135 17.736 19.000 -0.215 0.000 0.814 185 A HN 0.877 nan 8.150 nan 0.000 0.446 186 S N -0.781 114.802 115.700 -0.194 0.000 2.377 186 S HA -0.073 4.396 4.470 -0.002 0.000 0.223 186 S C 1.886 176.338 174.600 -0.247 0.000 1.030 186 S CA 1.003 59.058 58.200 -0.241 0.000 0.970 186 S CB -0.182 62.896 63.200 -0.204 0.000 0.830 186 S HN 0.382 nan 8.310 nan 0.000 0.473 187 K N 1.334 121.587 120.400 -0.245 0.000 2.009 187 K HA 0.048 4.366 4.320 -0.002 0.000 0.210 187 K C 1.706 178.262 176.600 -0.074 0.000 1.049 187 K CA 1.284 57.455 56.287 -0.193 0.000 0.929 187 K CB -1.174 31.176 32.500 -0.249 0.000 0.714 187 K HN 0.493 nan 8.250 nan 0.000 0.440 188 F N 1.452 121.299 119.950 -0.171 0.000 2.063 188 F HA -0.330 4.196 4.527 -0.002 0.000 0.298 188 F C 2.541 178.236 175.800 -0.175 0.000 1.109 188 F CA 1.660 59.580 58.000 -0.133 0.000 1.212 188 F CB -0.546 38.380 39.000 -0.124 0.000 0.973 188 F HN 0.091 nan 8.300 nan 0.000 0.480 189 A N 0.146 122.891 122.820 -0.124 0.000 1.917 189 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 189 A C 2.201 179.602 177.584 -0.305 0.000 1.182 189 A CA 1.701 53.489 52.037 -0.415 0.000 0.633 189 A CB -1.180 17.247 19.000 -0.954 0.000 0.819 189 A HN 0.423 nan 8.150 nan 0.000 0.448 190 L N -0.534 120.611 121.223 -0.131 0.000 2.013 190 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 190 L C 2.552 179.612 176.870 0.316 0.000 1.073 190 L CA 1.930 56.940 54.840 0.283 0.000 0.753 190 L CB -0.570 41.596 42.059 0.180 0.000 0.890 190 L HN 0.470 nan 8.230 nan 0.000 0.432 191 D N -0.154 120.302 120.400 0.094 0.000 2.092 191 D HA -0.157 4.482 4.640 -0.002 0.000 0.193 191 D C 2.058 178.396 176.300 0.063 0.000 0.994 191 D CA 1.636 55.665 54.000 0.049 0.000 0.828 191 D CB -0.259 40.486 40.800 -0.092 0.000 0.963 191 D HN 0.253 nan 8.370 nan 0.000 0.450 192 G N -0.565 108.255 108.800 0.033 0.000 2.440 192 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 192 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 192 G C 1.695 176.624 174.900 0.047 0.000 1.154 192 G CA 0.781 45.897 45.100 0.027 0.000 0.767 192 G HN 0.391 nan 8.290 nan 0.000 0.552 193 F N 0.466 120.393 119.950 -0.039 0.000 2.039 193 F HA 0.080 4.606 4.527 -0.002 0.000 0.294 193 F C 2.411 178.107 175.800 -0.174 0.000 1.130 193 F CA 1.516 59.457 58.000 -0.099 0.000 1.189 193 F CB -0.145 38.831 39.000 -0.039 0.000 0.983 193 F HN 0.110 nan 8.300 nan 0.000 0.471 194 F N 0.388 120.312 119.950 -0.044 0.000 2.186 194 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 194 F C 2.628 178.286 175.800 -0.236 0.000 1.090 194 F CA 1.406 59.282 58.000 -0.207 0.000 1.307 194 F CB -0.964 38.058 39.000 0.035 0.000 1.019 194 F HN -0.086 nan 8.300 nan 0.000 0.489 195 S N -0.841 114.871 115.700 0.021 0.000 2.399 195 S HA -0.213 4.256 4.470 -0.002 0.000 0.231 195 S C 2.230 176.757 174.600 -0.120 0.000 1.022 195 S CA 1.311 59.490 58.200 -0.035 0.000 0.983 195 S CB -0.505 62.691 63.200 -0.006 0.000 0.803 195 S HN 0.396 nan 8.310 nan 0.000 0.480 196 S N 1.846 117.435 115.700 -0.184 0.000 2.387 196 S HA -0.016 4.453 4.470 -0.002 0.000 0.226 196 S C 1.849 176.263 174.600 -0.310 0.000 1.026 196 S CA 1.083 59.153 58.200 -0.216 0.000 0.972 196 S CB -0.439 62.638 63.200 -0.206 0.000 0.814 196 S HN 0.673 nan 8.310 nan 0.000 0.477 197 I N -1.385 118.890 120.570 -0.493 0.000 2.876 197 I HA 0.170 4.339 4.170 -0.002 0.000 0.264 197 I C 2.438 178.155 176.117 -0.666 0.000 1.204 197 I CA 0.508 61.431 61.300 -0.627 0.000 1.485 197 I CB -0.464 37.011 38.000 -0.875 0.000 1.103 197 I HN 0.156 nan 8.210 nan 0.000 0.446 198 R N 2.006 122.252 120.500 -0.422 0.000 2.096 198 R HA -0.163 4.176 4.340 -0.002 0.000 0.240 198 R C 2.243 178.464 176.300 -0.133 0.000 1.139 198 R CA 1.713 57.674 56.100 -0.231 0.000 0.952 198 R CB -0.078 30.162 30.300 -0.100 0.000 0.854 198 R HN 0.357 nan 8.270 nan 0.000 0.436 199 K N 0.637 120.953 120.400 -0.140 0.000 2.044 199 K HA -0.197 4.121 4.320 -0.002 0.000 0.210 199 K C 1.992 178.553 176.600 -0.064 0.000 1.049 199 K CA 1.832 58.058 56.287 -0.101 0.000 0.927 199 K CB -0.289 32.144 32.500 -0.111 0.000 0.713 199 K HN 0.433 nan 8.250 nan 0.000 0.443 200 E N -0.212 119.935 120.200 -0.088 0.000 2.118 200 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 200 E C 1.953 178.658 176.600 0.175 0.000 0.992 200 E CA 1.033 57.436 56.400 0.005 0.000 0.804 200 E CB -0.165 29.518 29.700 -0.029 0.000 0.741 200 E HN 0.291 nan 8.360 nan 0.000 0.458 201 Y N 0.664 120.936 120.300 -0.046 0.000 2.421 201 Y HA -0.062 4.487 4.550 -0.002 0.000 0.292 201 Y C 2.414 178.296 175.900 -0.029 0.000 1.136 201 Y CA 0.335 58.417 58.100 -0.029 0.000 1.255 201 Y CB -0.368 38.082 38.460 -0.018 0.000 0.991 201 Y HN -0.037 nan 8.280 nan 0.000 0.552 202 S N -0.326 115.448 115.700 0.123 0.000 2.336 202 S HA -0.120 4.349 4.470 -0.002 0.000 0.216 202 S C 2.383 176.995 174.600 0.019 0.000 1.032 202 S CA 1.292 59.518 58.200 0.044 0.000 0.973 202 S CB -0.846 62.351 63.200 -0.004 0.000 0.888 202 S HN 0.362 nan 8.310 nan 0.000 0.455 203 V N 2.113 122.032 119.914 0.008 0.000 2.332 203 V HA -0.105 4.014 4.120 -0.002 0.000 0.248 203 V C 1.972 178.071 176.094 0.008 0.000 1.055 203 V CA 2.163 64.462 62.300 -0.003 0.000 1.038 203 V CB -1.327 30.489 31.823 -0.012 0.000 0.651 203 V HN 0.575 nan 8.190 nan 0.000 0.450 204 S N -0.184 115.532 115.700 0.027 0.000 2.631 204 S HA 0.162 4.631 4.470 -0.002 0.000 0.217 204 S C 1.006 175.601 174.600 -0.008 0.000 0.958 204 S CA 0.174 58.382 58.200 0.013 0.000 0.920 204 S CB -0.719 62.498 63.200 0.028 0.000 0.776 204 S HN 0.757 nan 8.310 nan 0.000 0.517 205 R N -0.164 120.336 120.500 -0.000 0.000 3.405 205 R HA -0.107 4.232 4.340 -0.002 0.000 0.258 205 R C -0.971 175.301 176.300 -0.047 0.000 1.030 205 R CA 0.505 56.597 56.100 -0.014 0.000 0.691 205 R CB -2.616 27.674 30.300 -0.016 0.000 1.093 205 R HN 0.375 nan 8.270 nan 0.000 0.448 206 V N 1.364 121.229 119.914 -0.081 0.000 2.461 206 V HA 0.053 4.171 4.120 -0.002 0.000 0.275 206 V C 1.109 177.131 176.094 -0.120 0.000 1.047 206 V CA -0.288 61.900 62.300 -0.187 0.000 0.955 206 V CB 1.510 33.037 31.823 -0.494 0.000 0.988 206 V HN 0.251 nan 8.190 nan 0.000 0.471 207 N N 4.549 123.193 118.700 -0.093 0.000 2.802 207 N HA 0.115 4.854 4.740 -0.002 0.000 0.288 207 N C -0.672 174.821 175.510 -0.028 0.000 1.268 207 N CA 0.054 53.080 53.050 -0.039 0.000 1.035 207 N CB 0.048 38.519 38.487 -0.027 0.000 1.353 207 N HN 0.454 nan 8.380 nan 0.000 0.522 208 V N 0.950 120.845 119.914 -0.031 0.000 2.398 208 V HA 0.377 4.496 4.120 -0.002 0.000 0.286 208 V C 0.235 176.408 176.094 0.133 0.000 1.026 208 V CA -0.993 61.328 62.300 0.035 0.000 0.868 208 V CB 1.293 33.123 31.823 0.011 0.000 0.982 208 V HN 0.432 nan 8.190 nan 0.000 0.443 209 S N 5.666 121.422 115.700 0.093 0.000 2.562 209 S HA 0.735 5.204 4.470 -0.002 0.000 0.275 209 S C -0.600 174.051 174.600 0.084 0.000 1.281 209 S CA -0.588 57.662 58.200 0.084 0.000 1.045 209 S CB 1.050 64.275 63.200 0.042 0.000 0.962 209 S HN 0.517 nan 8.310 nan 0.000 0.503 210 I N 2.587 123.195 120.570 0.064 0.000 2.382 210 I HA 0.286 4.454 4.170 -0.002 0.000 0.286 210 I C -0.337 175.768 176.117 -0.019 0.000 1.002 210 I CA -0.345 60.972 61.300 0.027 0.000 1.135 210 I CB 1.891 39.917 38.000 0.043 0.000 1.288 210 I HN 0.636 nan 8.210 nan 0.000 0.448 211 T N 7.116 121.637 114.554 -0.055 0.000 2.797 211 T HA 0.430 4.779 4.350 -0.002 0.000 0.279 211 T C -0.619 174.020 174.700 -0.102 0.000 0.991 211 T CA -0.440 61.612 62.100 -0.078 0.000 0.979 211 T CB 1.665 70.483 68.868 -0.083 0.000 0.943 211 T HN 0.211 nan 8.240 nan 0.000 0.444 212 L N 4.164 125.329 121.223 -0.098 0.000 2.342 212 L HA 0.503 4.842 4.340 -0.002 0.000 0.276 212 L C -0.987 175.823 176.870 -0.100 0.000 0.997 212 L CA -0.533 54.256 54.840 -0.085 0.000 0.838 212 L CB 0.290 42.322 42.059 -0.045 0.000 1.224 212 L HN 0.778 nan 8.230 nan 0.000 0.416 213 C N 4.697 123.949 119.300 -0.081 0.000 2.307 213 C HA 0.580 5.039 4.460 -0.002 0.000 0.340 213 C C 0.591 175.579 174.990 -0.003 0.000 1.275 213 C CA -0.922 58.053 59.018 -0.072 0.000 1.811 213 C CB 0.855 28.552 27.740 -0.071 0.000 2.372 213 C HN 0.528 nan 8.230 nan 0.000 0.531 214 V N 5.411 125.355 119.914 0.050 0.000 2.311 214 V HA 0.358 4.477 4.120 -0.002 0.000 0.275 214 V C -0.073 176.109 176.094 0.146 0.000 1.022 214 V CA -0.077 62.298 62.300 0.125 0.000 0.830 214 V CB 0.451 32.429 31.823 0.258 0.000 1.012 214 V HN 0.716 nan 8.190 nan 0.000 0.452 215 L N 4.256 125.549 121.223 0.118 0.000 2.307 215 L HA 0.759 5.098 4.340 -0.002 0.000 0.284 215 L C 1.111 178.032 176.870 0.084 0.000 1.023 215 L CA -0.326 54.595 54.840 0.136 0.000 0.810 215 L CB 1.340 43.483 42.059 0.139 0.000 1.231 215 L HN 0.655 nan 8.230 nan 0.000 0.423 216 G N 1.874 110.696 108.800 0.037 0.000 2.485 216 G HA2 0.295 4.253 3.960 -0.002 0.000 0.260 216 G HA3 0.295 4.253 3.960 -0.002 0.000 0.260 216 G C -0.358 174.534 174.900 -0.012 0.000 1.459 216 G CA -0.704 44.378 45.100 -0.031 0.000 1.060 216 G HN 0.383 nan 8.290 nan 0.000 0.546 217 L N 0.243 121.431 121.223 -0.059 0.000 2.578 217 L HA 0.201 4.540 4.340 -0.002 0.000 0.279 217 L C -0.138 176.737 176.870 0.007 0.000 1.227 217 L CA 0.089 54.905 54.840 -0.040 0.000 0.900 217 L CB -0.097 41.919 42.059 -0.073 0.000 1.144 217 L HN 0.151 nan 8.230 nan 0.000 0.496 218 I N 3.855 124.445 120.570 0.033 0.000 2.689 218 I HA 0.226 4.394 4.170 -0.002 0.000 0.299 218 I C 0.009 176.150 176.117 0.039 0.000 1.059 218 I CA -0.701 60.640 61.300 0.068 0.000 1.055 218 I CB 1.682 39.738 38.000 0.094 0.000 1.243 218 I HN 0.598 nan 8.210 nan 0.000 0.425 219 D N 1.747 122.173 120.400 0.045 0.000 2.663 219 D HA -0.014 4.625 4.640 -0.002 0.000 0.243 219 D C 0.697 177.013 176.300 0.026 0.000 1.218 219 D CA -0.268 53.749 54.000 0.028 0.000 0.846 219 D CB -0.577 40.240 40.800 0.029 0.000 1.014 219 D HN 0.592 nan 8.370 nan 0.000 0.476 220 T N -3.297 111.272 114.554 0.025 0.000 2.795 220 T HA 0.053 4.401 4.350 -0.002 0.000 0.314 220 T C 1.106 175.814 174.700 0.014 0.000 1.069 220 T CA -0.397 61.715 62.100 0.020 0.000 1.071 220 T CB 1.358 70.238 68.868 0.021 0.000 0.988 220 T HN 0.133 nan 8.240 nan 0.000 0.543 221 E N 0.503 120.710 120.200 0.011 0.000 2.072 221 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 221 E C 2.385 178.989 176.600 0.006 0.000 0.982 221 E CA 1.399 57.804 56.400 0.008 0.000 0.803 221 E CB -0.360 29.344 29.700 0.007 0.000 0.755 221 E HN 0.778 nan 8.360 nan 0.000 0.453 222 T N 1.040 115.600 114.554 0.009 0.000 2.788 222 T HA -0.128 4.220 4.350 -0.002 0.000 0.268 222 T C 1.990 176.691 174.700 0.002 0.000 1.044 222 T CA 1.230 63.336 62.100 0.009 0.000 1.139 222 T CB -0.126 68.753 68.868 0.019 0.000 0.867 222 T HN 0.207 nan 8.240 nan 0.000 0.454 223 A N 1.337 124.158 122.820 0.001 0.000 1.930 223 A HA 0.099 4.417 4.320 -0.002 0.000 0.215 223 A C 2.268 179.844 177.584 -0.013 0.000 1.176 223 A CA 0.891 52.920 52.037 -0.013 0.000 0.632 223 A CB -0.420 18.574 19.000 -0.010 0.000 0.819 223 A HN 0.265 nan 8.150 nan 0.000 0.445 224 M N -0.260 119.337 119.600 -0.005 0.000 2.229 224 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 224 M C 2.013 178.311 176.300 -0.004 0.000 1.063 224 M CA 1.541 56.839 55.300 -0.004 0.000 1.114 224 M CB -1.005 31.595 32.600 0.000 0.000 1.387 224 M HN 0.525 nan 8.290 nan 0.000 0.420 225 K N 0.112 120.510 120.400 -0.002 0.000 2.217 225 K HA -0.027 4.292 4.320 -0.002 0.000 0.202 225 K C 1.857 178.456 176.600 -0.002 0.000 1.051 225 K CA 1.137 57.423 56.287 -0.002 0.000 0.952 225 K CB 0.163 32.662 32.500 -0.001 0.000 0.736 225 K HN 0.214 nan 8.250 nan 0.000 0.453 226 A N 0.628 123.445 122.820 -0.006 0.000 1.898 226 A HA -0.055 4.263 4.320 -0.002 0.000 0.214 226 A C 1.994 179.579 177.584 0.001 0.000 1.183 226 A CA 1.301 53.334 52.037 -0.005 0.000 0.622 226 A CB -0.361 18.630 19.000 -0.015 0.000 0.824 226 A HN 0.230 nan 8.150 nan 0.000 0.444 227 V N -0.867 119.046 119.914 -0.002 0.000 3.461 227 V HA -0.055 4.064 4.120 -0.002 0.000 0.267 227 V C 2.153 178.251 176.094 0.007 0.000 1.186 227 V CA 1.381 63.685 62.300 0.006 0.000 1.154 227 V CB -1.178 30.640 31.823 -0.008 0.000 0.802 227 V HN 0.610 nan 8.190 nan 0.000 0.474 228 S N 2.427 118.129 115.700 0.004 0.000 2.380 228 S HA -0.215 4.253 4.470 -0.002 0.000 0.229 228 S C 2.083 176.687 174.600 0.008 0.000 1.050 228 S CA 2.014 60.216 58.200 0.004 0.000 1.100 228 S CB -1.658 61.544 63.200 0.002 0.000 0.984 228 S HN 0.820 nan 8.310 nan 0.000 0.434 229 G N 2.112 110.918 108.800 0.011 0.000 2.511 229 G HA2 0.076 4.035 3.960 -0.002 0.000 0.216 229 G HA3 0.076 4.035 3.960 -0.002 0.000 0.216 229 G C 1.647 176.558 174.900 0.019 0.000 1.218 229 G CA 2.186 47.294 45.100 0.013 0.000 0.788 229 G HN 0.887 nan 8.290 nan 0.000 0.560 230 I N 1.081 121.668 120.570 0.029 0.000 2.803 230 I HA 0.653 4.822 4.170 -0.002 0.000 0.227 230 I C 2.116 178.261 176.117 0.047 0.000 1.053 230 I CA 0.784 62.109 61.300 0.043 0.000 1.413 230 I CB -1.368 36.670 38.000 0.063 0.000 1.247 230 I HN 0.693 nan 8.210 nan 0.000 0.423 231 V N 1.411 121.362 119.914 0.061 0.000 2.832 231 V HA 0.317 4.436 4.120 -0.002 0.000 0.299 231 V C 0.545 176.645 176.094 0.010 0.000 1.201 231 V CA 1.156 63.480 62.300 0.039 0.000 1.325 231 V CB -1.997 29.828 31.823 0.003 0.000 0.871 231 V HN 1.964 nan 8.190 nan 0.000 0.509 232 H N 5.033 124.104 119.070 0.000 0.000 2.638 232 H HA 0.815 5.370 4.556 -0.002 0.000 0.303 232 H C -0.424 174.883 175.328 -0.035 0.000 1.034 232 H CA -0.140 55.901 56.048 -0.011 0.000 1.225 232 H CB 1.013 30.774 29.762 -0.001 0.000 1.394 232 H HN 1.385 nan 8.280 nan 0.000 0.477 233 M N 0.772 120.346 119.600 -0.043 0.000 2.575 233 M HA 0.748 5.227 4.480 -0.002 0.000 0.284 233 M C -0.254 176.008 176.300 -0.064 0.000 1.253 233 M CA -1.681 53.577 55.300 -0.069 0.000 0.861 233 M CB 1.077 33.629 32.600 -0.081 0.000 1.733 233 M HN 0.764 nan 8.290 nan 0.000 0.462 234 Q N 0.444 120.193 119.800 -0.085 0.000 2.245 234 Q HA 0.926 5.265 4.340 -0.002 0.000 0.256 234 Q C -0.847 175.108 176.000 -0.076 0.000 0.942 234 Q CA -0.583 55.175 55.803 -0.075 0.000 0.896 234 Q CB 1.691 30.376 28.738 -0.089 0.000 1.272 234 Q HN 1.488 nan 8.270 nan 0.000 0.442 235 A N 1.344 124.135 122.820 -0.049 0.000 2.285 235 A HA 0.800 5.119 4.320 -0.002 0.000 0.310 235 A C 0.299 177.876 177.584 -0.012 0.000 1.266 235 A CA -0.019 51.999 52.037 -0.031 0.000 0.832 235 A CB 0.405 19.398 19.000 -0.012 0.000 1.163 235 A HN 1.846 nan 8.150 nan 0.000 0.499 236 A N 4.625 127.438 122.820 -0.013 0.000 2.445 236 A HA 0.611 4.930 4.320 -0.002 0.000 0.242 236 A C -2.290 175.382 177.584 0.146 0.000 1.075 236 A CA -1.153 50.911 52.037 0.045 0.000 0.777 236 A CB -0.282 18.698 19.000 -0.033 0.000 1.013 236 A HN 0.605 nan 8.150 nan 0.000 0.493 237 P HA 0.106 nan 4.420 nan 0.000 0.276 237 P C 0.247 177.617 177.300 0.117 0.000 1.235 237 P CA -0.328 62.849 63.100 0.130 0.000 0.772 237 P CB 1.036 32.806 31.700 0.118 0.000 0.871 238 K N 3.570 124.014 120.400 0.073 0.000 2.280 238 K HA -0.150 4.169 4.320 -0.002 0.000 0.202 238 K C 0.885 177.496 176.600 0.019 0.000 1.047 238 K CA 1.171 57.479 56.287 0.035 0.000 0.942 238 K CB -0.168 32.353 32.500 0.035 0.000 0.739 238 K HN 0.256 nan 8.250 nan 0.000 0.457 239 E N 2.222 122.465 120.200 0.071 0.000 2.001 239 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 239 E C 2.021 178.643 176.600 0.037 0.000 1.002 239 E CA 1.436 57.927 56.400 0.152 0.000 0.819 239 E CB -0.586 29.216 29.700 0.171 0.000 0.769 239 E HN 0.567 nan 8.360 nan 0.000 0.454 240 E N 0.589 120.785 120.200 -0.006 0.000 2.118 240 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 240 E C 2.225 178.564 176.600 -0.435 0.000 0.992 240 E CA 1.206 57.535 56.400 -0.118 0.000 0.804 240 E CB -0.096 29.621 29.700 0.028 0.000 0.741 240 E HN 0.256 nan 8.360 nan 0.000 0.458 241 C N 0.300 119.263 119.300 -0.561 0.000 2.388 241 C HA -0.194 4.265 4.460 -0.002 0.000 0.277 241 C C 2.923 177.617 174.990 -0.493 0.000 1.210 241 C CA 1.675 60.209 59.018 -0.808 0.000 1.743 241 C CB -1.255 26.235 27.740 -0.417 0.000 2.047 241 C HN 0.627 nan 8.230 nan 0.000 0.458 242 A N -0.014 122.605 122.820 -0.335 0.000 1.892 242 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 242 A C 2.103 179.412 177.584 -0.460 0.000 1.188 242 A CA 2.167 54.018 52.037 -0.310 0.000 0.631 242 A CB -1.025 17.863 19.000 -0.187 0.000 0.822 242 A HN 0.710 nan 8.150 nan 0.000 0.447 243 L N -0.334 120.466 121.223 -0.705 0.000 1.990 243 L HA -0.192 4.147 4.340 -0.002 0.000 0.213 243 L C 2.228 178.837 176.870 -0.434 0.000 1.072 243 L CA 2.593 57.053 54.840 -0.634 0.000 0.755 243 L CB -0.670 41.087 42.059 -0.502 0.000 0.889 243 L HN 0.367 nan 8.230 nan 0.000 0.432 244 E N -0.129 119.823 120.200 -0.413 0.000 2.160 244 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 244 E C 2.278 178.691 176.600 -0.312 0.000 0.991 244 E CA 1.720 57.907 56.400 -0.355 0.000 0.810 244 E CB -0.344 29.130 29.700 -0.377 0.000 0.742 244 E HN 0.648 nan 8.360 nan 0.000 0.466 245 I N 0.364 120.755 120.570 -0.298 0.000 2.315 245 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 245 I C 2.259 178.250 176.117 -0.211 0.000 1.117 245 I CA 0.799 61.967 61.300 -0.220 0.000 1.404 245 I CB -0.169 37.725 38.000 -0.178 0.000 1.071 245 I HN 0.039 nan 8.210 nan 0.000 0.419 246 I N 0.386 120.813 120.570 -0.239 0.000 2.353 246 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 246 I C 2.405 178.346 176.117 -0.294 0.000 1.119 246 I CA 1.133 62.319 61.300 -0.191 0.000 1.417 246 I CB -0.435 37.495 38.000 -0.117 0.000 1.078 246 I HN 0.122 nan 8.210 nan 0.000 0.421 247 K N 1.213 121.271 120.400 -0.569 0.000 2.020 247 K HA -0.157 4.161 4.320 -0.002 0.000 0.212 247 K C 2.252 178.629 176.600 -0.371 0.000 1.050 247 K CA 1.749 57.519 56.287 -0.861 0.000 0.929 247 K CB -0.723 31.224 32.500 -0.923 0.000 0.714 247 K HN 0.449 nan 8.250 nan 0.000 0.443 248 G N 0.861 109.499 108.800 -0.270 0.000 2.469 248 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 248 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 248 G C 1.575 176.407 174.900 -0.113 0.000 1.150 248 G CA 1.204 46.203 45.100 -0.169 0.000 0.763 248 G HN 0.451 nan 8.290 nan 0.000 0.561 249 G N 0.719 109.455 108.800 -0.107 0.000 2.403 249 G HA2 0.158 4.117 3.960 -0.002 0.000 0.216 249 G HA3 0.158 4.117 3.960 -0.002 0.000 0.216 249 G C 2.020 176.912 174.900 -0.013 0.000 1.154 249 G CA 1.345 46.411 45.100 -0.056 0.000 0.784 249 G HN 0.632 nan 8.290 nan 0.000 0.538 250 A N 0.664 123.488 122.820 0.007 0.000 1.930 250 A HA 0.162 4.481 4.320 -0.002 0.000 0.217 250 A C 2.234 179.864 177.584 0.077 0.000 1.175 250 A CA 0.918 53.005 52.037 0.083 0.000 0.627 250 A CB -0.313 18.819 19.000 0.219 0.000 0.815 250 A HN 0.335 nan 8.150 nan 0.000 0.443 251 L N -1.850 119.401 121.223 0.047 0.000 2.599 251 L HA 0.086 4.425 4.340 -0.002 0.000 0.230 251 L C 0.527 177.406 176.870 0.016 0.000 1.141 251 L CA 0.148 55.014 54.840 0.043 0.000 0.877 251 L CB -0.255 41.821 42.059 0.028 0.000 1.009 251 L HN 0.404 nan 8.230 nan 0.000 0.447 252 R N 0.217 120.719 120.500 0.003 0.000 3.525 252 R HA -0.180 4.159 4.340 -0.002 0.000 0.276 252 R C -0.185 176.109 176.300 -0.011 0.000 1.116 252 R CA 0.332 56.432 56.100 0.001 0.000 0.745 252 R CB -1.991 28.319 30.300 0.017 0.000 1.185 252 R HN 0.522 nan 8.270 nan 0.000 0.454 253 Q N 0.533 120.312 119.800 -0.035 0.000 2.352 253 Q HA 0.065 4.403 4.340 -0.002 0.000 0.260 253 Q C 0.955 176.918 176.000 -0.061 0.000 0.976 253 Q CA -0.198 55.575 55.803 -0.050 0.000 0.881 253 Q CB 0.820 29.510 28.738 -0.080 0.000 1.235 253 Q HN 0.227 nan 8.270 nan 0.000 0.419 254 E N 1.518 121.688 120.200 -0.050 0.000 2.077 254 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 254 E C -0.124 176.422 176.600 -0.091 0.000 0.989 254 E CA 1.227 57.600 56.400 -0.045 0.000 0.800 254 E CB 0.343 30.035 29.700 -0.013 0.000 0.746 254 E HN 0.548 nan 8.360 nan 0.000 0.452 255 E N -0.695 119.406 120.200 -0.164 0.000 2.433 255 E HA 0.511 4.859 4.350 -0.002 0.000 0.273 255 E C -1.335 174.993 176.600 -0.454 0.000 0.950 255 E CA -0.680 55.542 56.400 -0.296 0.000 0.796 255 E CB 3.054 32.559 29.700 -0.325 0.000 1.330 255 E HN -0.213 nan 8.360 nan 0.000 0.455 256 V N 1.880 121.453 119.914 -0.568 0.000 2.653 256 V HA 0.258 4.377 4.120 -0.002 0.000 0.298 256 V C -1.752 174.112 176.094 -0.384 0.000 1.097 256 V CA -0.772 61.261 62.300 -0.445 0.000 0.908 256 V CB 0.945 32.634 31.823 -0.222 0.000 1.024 256 V HN 0.552 nan 8.190 nan 0.000 0.435 257 Y N 4.243 124.559 120.300 0.028 0.000 2.360 257 Y HA 0.708 5.256 4.550 -0.003 0.000 0.337 257 Y C -0.549 175.415 175.900 0.106 0.000 1.039 257 Y CA -0.822 57.302 58.100 0.041 0.000 1.109 257 Y CB 1.771 40.237 38.460 0.010 0.000 1.201 257 Y HN 0.666 nan 8.280 nan 0.000 0.458 258 Y N 2.814 123.175 120.300 0.102 0.000 2.307 258 Y HA 0.407 4.956 4.550 -0.002 0.000 0.323 258 Y C -1.792 174.113 175.900 0.008 0.000 1.100 258 Y CA -0.839 57.280 58.100 0.032 0.000 1.140 258 Y CB 1.173 39.629 38.460 -0.008 0.000 1.159 258 Y HN 0.772 nan 8.280 nan 0.000 0.436 259 D N 1.762 121.869 120.400 -0.489 0.000 2.583 259 D HA 0.389 5.028 4.640 -0.002 0.000 0.248 259 D C 0.159 176.172 176.300 -0.477 0.000 1.209 259 D CA -0.246 53.506 54.000 -0.414 0.000 0.848 259 D CB 2.381 43.040 40.800 -0.236 0.000 1.431 259 D HN 0.401 nan 8.370 nan 0.000 0.436 260 S N 0.075 115.565 115.700 -0.349 0.000 2.378 260 S HA -0.132 4.337 4.470 -0.002 0.000 0.221 260 S C 0.977 175.432 174.600 -0.240 0.000 1.037 260 S CA 1.229 59.270 58.200 -0.265 0.000 1.069 260 S CB -0.567 62.520 63.200 -0.190 0.000 1.006 260 S HN 0.566 nan 8.310 nan 0.000 0.423 261 S N 1.873 117.406 115.700 -0.278 0.000 2.752 261 S HA 0.031 4.500 4.470 -0.002 0.000 0.329 261 S C 0.711 175.169 174.600 -0.236 0.000 1.204 261 S CA -0.259 57.745 58.200 -0.326 0.000 1.252 261 S CB -0.531 62.305 63.200 -0.606 0.000 1.053 261 S HN 0.353 nan 8.310 nan 0.000 0.533 262 L N 4.485 125.646 121.223 -0.104 0.000 2.633 262 L HA 0.035 4.374 4.340 -0.002 0.000 0.235 262 L C 1.688 178.605 176.870 0.080 0.000 1.163 262 L CA 0.427 55.252 54.840 -0.025 0.000 0.859 262 L CB -0.350 41.716 42.059 0.011 0.000 0.973 262 L HN 0.950 nan 8.230 nan 0.000 0.451 263 W N -0.557 120.709 121.300 -0.056 0.000 2.699 263 W HA 0.165 4.826 4.660 0.001 0.000 0.267 263 W C 2.230 178.708 176.519 -0.069 0.000 1.182 263 W CA 0.673 57.987 57.345 -0.052 0.000 1.453 263 W CB -0.866 28.568 29.460 -0.044 0.000 1.054 263 W HN 0.023 nan 8.180 nan 0.000 0.595 264 T N 1.135 115.465 114.554 -0.373 0.000 2.714 264 T HA -0.287 4.062 4.350 -0.002 0.000 0.268 264 T C 1.598 176.243 174.700 -0.091 0.000 1.036 264 T CA 3.612 65.539 62.100 -0.288 0.000 1.148 264 T CB -1.332 67.282 68.868 -0.423 0.000 0.856 264 T HN 0.244 nan 8.240 nan 0.000 0.462 265 T N 1.494 115.997 114.554 -0.084 0.000 2.653 265 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 265 T C 1.848 176.472 174.700 -0.127 0.000 1.035 265 T CA 1.393 63.433 62.100 -0.099 0.000 1.154 265 T CB -0.387 68.487 68.868 0.009 0.000 0.862 265 T HN 0.292 nan 8.240 nan 0.000 0.441 266 L N 0.207 121.432 121.223 0.004 0.000 2.353 266 L HA 0.119 4.458 4.340 -0.002 0.000 0.220 266 L C 1.938 178.785 176.870 -0.038 0.000 1.133 266 L CA 1.241 56.083 54.840 0.004 0.000 0.798 266 L CB -0.676 41.417 42.059 0.056 0.000 0.922 266 L HN 0.317 nan 8.230 nan 0.000 0.445 267 L N -2.211 118.983 121.223 -0.048 0.000 2.590 267 L HA 0.091 4.430 4.340 -0.002 0.000 0.227 267 L C 1.953 178.745 176.870 -0.130 0.000 1.099 267 L CA 0.039 54.854 54.840 -0.042 0.000 0.872 267 L CB 0.150 42.241 42.059 0.055 0.000 1.088 267 L HN 0.137 nan 8.230 nan 0.000 0.479 268 I N -1.081 119.313 120.570 -0.294 0.000 2.716 268 I HA -0.063 4.106 4.170 -0.002 0.000 0.259 268 I C 1.475 177.412 176.117 -0.299 0.000 1.172 268 I CA 0.182 61.254 61.300 -0.379 0.000 1.478 268 I CB -0.107 37.484 38.000 -0.681 0.000 1.104 268 I HN 0.136 nan 8.210 nan 0.000 0.439 269 R N 2.908 123.237 120.500 -0.285 0.000 2.585 269 R HA -0.036 4.303 4.340 -0.002 0.000 0.275 269 R C -0.353 175.928 176.300 -0.030 0.000 1.018 269 R CA 0.506 56.576 56.100 -0.050 0.000 1.072 269 R CB 0.138 30.443 30.300 0.009 0.000 0.953 269 R HN 0.117 nan 8.270 nan 0.000 0.419 270 N N 5.434 124.138 118.700 0.006 0.000 2.623 270 N HA 0.240 4.978 4.740 -0.002 0.000 0.256 270 N C -2.245 173.264 175.510 -0.001 0.000 1.045 270 N CA -2.092 50.957 53.050 -0.002 0.000 0.863 270 N CB 1.613 40.102 38.487 0.002 0.000 1.182 270 N HN 0.224 nan 8.380 nan 0.000 0.523 271 P HA -0.022 nan 4.420 nan 0.000 0.216 271 P C 1.090 178.362 177.300 -0.046 0.000 1.153 271 P CA 0.999 64.075 63.100 -0.040 0.000 0.848 271 P CB 0.380 32.055 31.700 -0.042 0.000 0.787 272 S N -0.081 115.603 115.700 -0.027 0.000 2.400 272 S HA -0.210 4.258 4.470 -0.002 0.000 0.232 272 S C 2.039 176.638 174.600 -0.002 0.000 1.025 272 S CA 1.396 59.585 58.200 -0.018 0.000 0.993 272 S CB -0.708 62.487 63.200 -0.008 0.000 0.808 272 S HN 0.200 nan 8.310 nan 0.000 0.478 273 R N 1.609 122.115 120.500 0.009 0.000 2.075 273 R HA -0.025 4.314 4.340 -0.002 0.000 0.232 273 R C 2.068 178.403 176.300 0.058 0.000 1.126 273 R CA 1.345 57.466 56.100 0.034 0.000 0.963 273 R CB -0.154 30.168 30.300 0.036 0.000 0.858 273 R HN 0.267 nan 8.270 nan 0.000 0.435 274 K N 0.423 120.836 120.400 0.023 0.000 2.032 274 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 274 K C 2.125 178.651 176.600 -0.123 0.000 1.048 274 K CA 2.074 58.357 56.287 -0.007 0.000 0.927 274 K CB -0.290 32.133 32.500 -0.128 0.000 0.712 274 K HN 0.231 nan 8.250 nan 0.000 0.441 275 I N 1.285 121.767 120.570 -0.147 0.000 2.052 275 I HA -0.324 3.845 4.170 -0.002 0.000 0.235 275 I C 2.028 178.179 176.117 0.056 0.000 1.046 275 I CA 1.446 62.673 61.300 -0.123 0.000 1.308 275 I CB -0.651 37.302 38.000 -0.079 0.000 1.031 275 I HN 0.097 nan 8.210 nan 0.000 0.395 276 L N -0.291 120.975 121.223 0.070 0.000 2.456 276 L HA -0.054 4.285 4.340 -0.002 0.000 0.224 276 L C 2.001 178.956 176.870 0.142 0.000 1.148 276 L CA 1.366 56.262 54.840 0.094 0.000 0.825 276 L CB -1.145 40.946 42.059 0.054 0.000 0.937 276 L HN 0.199 nan 8.230 nan 0.000 0.450 277 E N 0.285 120.623 120.200 0.230 0.000 2.204 277 E HA -0.073 4.275 4.350 -0.002 0.000 0.194 277 E C 1.215 177.938 176.600 0.206 0.000 0.989 277 E CA 0.927 57.458 56.400 0.219 0.000 0.824 277 E CB -0.122 29.733 29.700 0.259 0.000 0.756 277 E HN 0.602 nan 8.360 nan 0.000 0.477 278 F N -0.436 119.515 119.950 0.000 0.000 2.701 278 F HA 0.152 4.678 4.527 -0.001 0.000 0.295 278 F C 1.533 177.334 175.800 0.001 0.000 1.165 278 F CA -0.545 57.456 58.000 0.001 0.000 1.399 278 F CB 0.282 39.284 39.000 0.003 0.000 0.996 278 F HN 0.045 nan 8.300 nan 0.000 0.513 279 L N -2.186 119.126 121.223 0.148 0.000 2.685 279 L HA 0.183 4.522 4.340 -0.002 0.000 0.235 279 L C 2.357 179.252 176.870 0.041 0.000 1.070 279 L CA 0.918 55.808 54.840 0.083 0.000 0.888 279 L CB -1.928 40.173 42.059 0.070 0.000 1.203 279 L HN 0.338 nan 8.230 nan 0.000 0.499 280 Y N -0.135 120.181 120.300 0.027 0.000 2.151 280 Y HA 0.029 4.578 4.550 -0.002 0.000 0.284 280 Y C 2.415 178.306 175.900 -0.015 0.000 1.166 280 Y CA 1.916 60.015 58.100 -0.002 0.000 1.163 280 Y CB -1.092 37.356 38.460 -0.021 0.000 0.974 280 Y HN 0.639 nan 8.280 nan 0.000 0.511 281 S N 0.000 115.683 115.700 -0.028 0.000 2.498 281 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 281 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 281 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517