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 1iq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRLKEKYLN EVVPALMSKF NYKSIMQVPK IEKIVINMGV GDAVQNPKAL DATA SEQUENCE DSAVEELTLI AGQRPVVTRA KKSIAGFRLR QGMPIGAKVT LRGERMYEFL DATA SEQUENCE DKLISVSLPR ARDFRGVSKK SFDGRGNYTL GIKEQLIFPE IDYDKVNKVR DATA SEQUENCE GMDIVIVTTA NTDEEARELL ALLGMPFQK 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 N N 1.417 120.084 118.700 -0.055 0.000 2.356 2 N HA 0.025 5.132 4.740 0.612 0.000 0.252 2 N C 0.540 176.024 175.510 -0.043 0.000 1.241 2 N CA 0.604 53.630 53.050 -0.041 0.000 0.861 2 N CB 1.285 39.743 38.487 -0.048 0.000 1.075 2 N HN 0.835 nan 8.380 nan 0.000 0.461 3 R N 2.701 123.198 120.500 -0.006 0.000 2.096 3 R HA -0.198 4.509 4.340 0.612 0.000 0.240 3 R C 1.970 178.280 176.300 0.016 0.000 1.139 3 R CA 1.588 57.692 56.100 0.006 0.000 0.952 3 R CB -0.277 30.034 30.300 0.018 0.000 0.854 3 R HN 0.651 nan 8.270 nan 0.000 0.436 4 L N 1.343 122.593 121.223 0.045 0.000 2.109 4 L HA -0.086 4.621 4.340 0.612 0.000 0.207 4 L C 2.285 179.192 176.870 0.061 0.000 1.086 4 L CA 1.816 56.721 54.840 0.108 0.000 0.760 4 L CB -0.434 41.755 42.059 0.217 0.000 0.910 4 L HN 0.146 nan 8.230 nan 0.000 0.437 5 K N -0.487 119.784 120.400 -0.216 0.000 2.148 5 K HA -0.241 4.446 4.320 0.612 0.000 0.204 5 K C 2.064 178.608 176.600 -0.093 0.000 1.050 5 K CA 1.593 57.598 56.287 -0.471 0.000 0.942 5 K CB -0.092 31.909 32.500 -0.832 0.000 0.724 5 K HN 0.521 nan 8.250 nan 0.000 0.446 6 E N 0.874 121.037 120.200 -0.062 0.000 2.072 6 E HA -0.217 4.500 4.350 0.612 0.000 0.191 6 E C 1.974 178.583 176.600 0.014 0.000 0.985 6 E CA 1.095 57.482 56.400 -0.021 0.000 0.801 6 E CB 0.072 29.759 29.700 -0.021 0.000 0.750 6 E HN 0.231 nan 8.360 nan 0.000 0.452 7 K N -0.339 120.089 120.400 0.046 0.000 2.057 7 K HA -0.227 4.461 4.320 0.612 0.000 0.207 7 K C 2.198 178.859 176.600 0.102 0.000 1.049 7 K CA 1.415 57.742 56.287 0.067 0.000 0.931 7 K CB -0.355 32.198 32.500 0.088 0.000 0.714 7 K HN 0.173 nan 8.250 nan 0.000 0.440 8 Y N 1.691 122.014 120.300 0.038 0.000 2.070 8 Y HA -0.236 4.681 4.550 0.611 0.000 0.280 8 Y C 1.742 177.668 175.900 0.043 0.000 1.148 8 Y CA 1.796 59.939 58.100 0.071 0.000 1.125 8 Y CB -0.464 38.068 38.460 0.120 0.000 0.975 8 Y HN 0.009 nan 8.280 nan 0.000 0.492 9 L N 0.067 121.189 121.223 -0.168 0.000 2.093 9 L HA -0.210 4.497 4.340 0.612 0.000 0.208 9 L C 1.896 178.663 176.870 -0.172 0.000 1.085 9 L CA 1.453 56.137 54.840 -0.261 0.000 0.755 9 L CB -0.558 41.446 42.059 -0.092 0.000 0.904 9 L HN 0.243 nan 8.230 nan 0.000 0.435 10 N N -0.721 117.927 118.700 -0.088 0.000 2.415 10 N HA -0.054 5.053 4.740 0.612 0.000 0.176 10 N C 1.412 176.895 175.510 -0.045 0.000 1.042 10 N CA 0.759 53.775 53.050 -0.056 0.000 0.902 10 N CB 0.375 38.845 38.487 -0.028 0.000 0.986 10 N HN 0.451 nan 8.380 nan 0.000 0.447 11 E N -0.704 119.473 120.200 -0.039 0.000 2.444 11 E HA 0.150 4.867 4.350 0.612 0.000 0.203 11 E C 1.637 178.231 176.600 -0.011 0.000 0.847 11 E CA 0.033 56.426 56.400 -0.012 0.000 1.142 11 E CB 0.418 30.128 29.700 0.018 0.000 1.125 11 E HN -0.103 nan 8.360 nan 0.000 0.521 12 V N 1.463 121.368 119.914 -0.014 0.000 2.307 12 V HA -0.195 4.292 4.120 0.612 0.000 0.245 12 V C 2.309 178.377 176.094 -0.043 0.000 1.045 12 V CA 1.265 63.581 62.300 0.026 0.000 1.024 12 V CB -0.298 31.623 31.823 0.164 0.000 0.651 12 V HN 0.088 nan 8.190 nan 0.000 0.449 13 V N 0.920 120.690 119.914 -0.239 0.000 2.255 13 V HA -0.148 4.339 4.120 0.612 0.000 0.247 13 V C 0.206 176.276 176.094 -0.041 0.000 1.051 13 V CA 2.633 64.808 62.300 -0.209 0.000 1.018 13 V CB -1.772 29.834 31.823 -0.362 0.000 0.641 13 V HN 0.514 nan 8.190 nan 0.000 0.445 14 P HA -0.111 nan 4.420 nan 0.000 0.218 14 P C 1.596 178.913 177.300 0.029 0.000 1.149 14 P CA 1.994 65.095 63.100 0.001 0.000 0.817 14 P CB -0.096 31.596 31.700 -0.014 0.000 0.785 15 A N -0.013 122.825 122.820 0.030 0.000 1.898 15 A HA -0.120 4.567 4.320 0.612 0.000 0.216 15 A C 2.361 179.994 177.584 0.081 0.000 1.181 15 A CA 1.270 53.332 52.037 0.042 0.000 0.620 15 A CB -1.554 17.475 19.000 0.047 0.000 0.819 15 A HN 0.116 nan 8.150 nan 0.000 0.442 16 L N -1.126 120.193 121.223 0.160 0.000 2.109 16 L HA -0.152 4.555 4.340 0.612 0.000 0.207 16 L C 2.752 179.832 176.870 0.349 0.000 1.086 16 L CA 0.765 55.803 54.840 0.329 0.000 0.760 16 L CB -0.429 41.882 42.059 0.419 0.000 0.910 16 L HN 0.311 nan 8.230 nan 0.000 0.437 17 M N -0.647 119.109 119.600 0.260 0.000 2.149 17 M HA -0.188 4.659 4.480 0.612 0.000 0.261 17 M C 2.440 178.793 176.300 0.089 0.000 1.064 17 M CA 1.627 57.069 55.300 0.236 0.000 1.102 17 M CB -1.051 31.634 32.600 0.141 0.000 1.369 17 M HN 0.162 nan 8.290 nan 0.000 0.408 18 S N -0.201 115.520 115.700 0.035 0.000 2.395 18 S HA -0.086 4.751 4.470 0.612 0.000 0.225 18 S C 1.867 176.397 174.600 -0.117 0.000 1.027 18 S CA 1.032 59.212 58.200 -0.034 0.000 0.965 18 S CB -0.034 63.146 63.200 -0.033 0.000 0.812 18 S HN 0.282 nan 8.310 nan 0.000 0.482 19 K N 0.826 121.130 120.400 -0.160 0.000 2.148 19 K HA 0.092 4.779 4.320 0.612 0.000 0.204 19 K C 0.730 176.882 176.600 -0.748 0.000 1.050 19 K CA 1.353 57.378 56.287 -0.437 0.000 0.942 19 K CB -0.163 32.044 32.500 -0.488 0.000 0.724 19 K HN 0.389 nan 8.250 nan 0.000 0.446 20 F N -0.547 119.260 119.950 -0.240 0.000 2.746 20 F HA 0.294 5.187 4.527 0.610 0.000 0.320 20 F C -0.347 175.116 175.800 -0.562 0.000 1.097 20 F CA -0.538 57.169 58.000 -0.488 0.000 1.195 20 F CB -0.050 38.452 39.000 -0.830 0.000 1.056 20 F HN -0.049 nan 8.300 nan 0.000 0.562 21 N N 0.184 118.753 118.700 -0.219 0.000 2.725 21 N HA -0.263 4.844 4.740 0.612 0.000 0.251 21 N C -0.773 174.689 175.510 -0.081 0.000 1.031 21 N CA 0.075 53.058 53.050 -0.112 0.000 0.720 21 N CB -1.503 36.932 38.487 -0.087 0.000 0.930 21 N HN 0.337 nan 8.380 nan 0.000 0.543 22 Y N 0.419 120.778 120.300 0.098 0.000 2.511 22 Y HA -0.067 4.850 4.550 0.611 0.000 0.347 22 Y C 1.924 177.852 175.900 0.047 0.000 1.257 22 Y CA 0.139 58.283 58.100 0.074 0.000 1.469 22 Y CB 0.539 39.043 38.460 0.074 0.000 1.353 22 Y HN 0.078 nan 8.280 nan 0.000 0.617 23 K N 0.647 121.179 120.400 0.220 0.000 2.097 23 K HA -0.085 4.602 4.320 0.612 0.000 0.205 23 K C 0.149 176.814 176.600 0.108 0.000 1.050 23 K CA 1.355 57.717 56.287 0.124 0.000 0.938 23 K CB 0.062 32.619 32.500 0.096 0.000 0.718 23 K HN 0.721 nan 8.250 nan 0.000 0.442 24 S N -1.932 113.839 115.700 0.118 0.000 2.656 24 S HA 0.175 5.012 4.470 0.612 0.000 0.273 24 S C 0.619 175.248 174.600 0.048 0.000 1.168 24 S CA -0.911 57.332 58.200 0.071 0.000 0.817 24 S CB 0.497 63.722 63.200 0.042 0.000 1.146 24 S HN 0.144 nan 8.310 nan 0.000 0.475 25 I N 0.786 121.370 120.570 0.023 0.000 2.567 25 I HA -0.139 4.399 4.170 0.612 0.000 0.257 25 I C 1.665 177.760 176.117 -0.036 0.000 1.184 25 I CA 1.137 62.433 61.300 -0.007 0.000 1.451 25 I CB -0.149 37.849 38.000 -0.003 0.000 1.089 25 I HN 0.580 nan 8.210 nan 0.000 0.441 26 M N -0.570 119.016 119.600 -0.024 0.000 2.374 26 M HA -0.178 4.669 4.480 0.612 0.000 0.264 26 M C 1.903 178.155 176.300 -0.081 0.000 1.067 26 M CA 1.495 56.777 55.300 -0.030 0.000 1.103 26 M CB -1.046 31.549 32.600 -0.008 0.000 1.402 26 M HN 0.367 nan 8.290 nan 0.000 0.444 27 Q N -0.131 119.589 119.800 -0.134 0.000 2.425 27 Q HA 0.105 4.812 4.340 0.612 0.000 0.204 27 Q C 0.215 175.804 176.000 -0.686 0.000 0.933 27 Q CA -0.069 55.575 55.803 -0.264 0.000 0.939 27 Q CB 0.431 29.103 28.738 -0.109 0.000 1.044 27 Q HN 0.229 nan 8.270 nan 0.000 0.513 28 V N 3.382 122.934 119.914 -0.602 0.000 2.572 28 V HA 0.069 4.556 4.120 0.612 0.000 0.291 28 V C -2.038 173.908 176.094 -0.247 0.000 1.039 28 V CA -1.262 60.668 62.300 -0.616 0.000 1.055 28 V CB 0.406 32.110 31.823 -0.198 0.000 0.969 28 V HN 0.070 nan 8.190 nan 0.000 0.482 29 P HA 0.246 nan 4.420 nan 0.000 0.269 29 P C -0.760 176.612 177.300 0.120 0.000 1.209 29 P CA -0.189 62.900 63.100 -0.019 0.000 0.776 29 P CB 0.425 32.133 31.700 0.013 0.000 0.876 30 K N 1.456 121.876 120.400 0.034 0.000 2.480 30 K HA 0.593 5.280 4.320 0.612 0.000 0.258 30 K C -0.863 175.654 176.600 -0.138 0.000 0.990 30 K CA -0.982 55.238 56.287 -0.111 0.000 0.857 30 K CB 1.365 33.814 32.500 -0.085 0.000 1.384 30 K HN 0.157 nan 8.250 nan 0.000 0.446 31 I N 2.053 122.473 120.570 -0.251 0.000 2.441 31 I HA 0.000 4.537 4.170 0.612 0.000 0.287 31 I C 1.360 177.375 176.117 -0.169 0.000 1.049 31 I CA -0.012 61.173 61.300 -0.191 0.000 1.381 31 I CB 1.157 38.985 38.000 -0.288 0.000 1.409 31 I HN 0.886 nan 8.210 nan 0.000 0.523 32 E N 6.858 126.999 120.200 -0.099 0.000 2.099 32 E HA 0.019 4.736 4.350 0.612 0.000 0.191 32 E C 0.039 176.590 176.600 -0.081 0.000 0.962 32 E CA 0.716 57.073 56.400 -0.072 0.000 0.826 32 E CB 0.611 30.288 29.700 -0.038 0.000 0.788 32 E HN 0.710 nan 8.360 nan 0.000 0.461 33 K N -0.504 119.849 120.400 -0.078 0.000 2.579 33 K HA 0.474 5.161 4.320 0.612 0.000 0.284 33 K C -1.187 175.369 176.600 -0.074 0.000 0.990 33 K CA -0.729 55.511 56.287 -0.080 0.000 0.880 33 K CB 1.309 33.772 32.500 -0.060 0.000 1.488 33 K HN -0.088 nan 8.250 nan 0.000 0.425 34 I N 1.924 122.444 120.570 -0.084 0.000 2.447 34 I HA 0.268 4.805 4.170 0.612 0.000 0.287 34 I C -0.999 175.049 176.117 -0.116 0.000 1.023 34 I CA -1.329 59.931 61.300 -0.068 0.000 1.083 34 I CB 2.237 40.223 38.000 -0.023 0.000 1.245 34 I HN 0.330 nan 8.210 nan 0.000 0.434 35 V N 7.500 127.358 119.914 -0.093 0.000 2.350 35 V HA 0.401 4.888 4.120 0.612 0.000 0.276 35 V C 0.129 176.148 176.094 -0.124 0.000 1.028 35 V CA -0.376 61.858 62.300 -0.110 0.000 0.860 35 V CB 1.391 33.168 31.823 -0.076 0.000 0.990 35 V HN 0.464 nan 8.190 nan 0.000 0.453 36 I N 5.530 125.989 120.570 -0.185 0.000 2.307 36 I HA 0.370 4.907 4.170 0.612 0.000 0.289 36 I C 0.259 176.293 176.117 -0.138 0.000 1.021 36 I CA 0.074 61.260 61.300 -0.190 0.000 1.224 36 I CB 0.724 38.511 38.000 -0.356 0.000 1.376 36 I HN 0.617 nan 8.210 nan 0.000 0.470 37 N N 7.765 126.412 118.700 -0.089 0.000 2.321 37 N HA 0.512 5.619 4.740 0.612 0.000 0.299 37 N C -1.475 174.005 175.510 -0.051 0.000 1.048 37 N CA -0.640 52.368 53.050 -0.070 0.000 0.836 37 N CB 2.013 40.466 38.487 -0.056 0.000 1.269 37 N HN 0.546 nan 8.380 nan 0.000 0.486 38 M N 2.884 122.454 119.600 -0.050 0.000 2.053 38 M HA 0.341 5.188 4.480 0.612 0.000 0.297 38 M C -0.153 176.128 176.300 -0.031 0.000 0.921 38 M CA -0.634 54.647 55.300 -0.033 0.000 0.918 38 M CB 1.149 33.727 32.600 -0.037 0.000 1.499 38 M HN 0.598 nan 8.290 nan 0.000 0.422 39 G N 2.684 111.470 108.800 -0.024 0.000 2.442 39 G HA2 0.468 4.795 3.960 0.612 0.000 0.249 39 G HA3 0.468 4.795 3.960 0.612 0.000 0.249 39 G C -0.616 174.270 174.900 -0.024 0.000 1.263 39 G CA -0.338 44.746 45.100 -0.026 0.000 0.846 39 G HN 0.571 nan 8.290 nan 0.000 0.555 40 V N 3.088 122.985 119.914 -0.028 0.000 2.464 40 V HA 0.238 4.725 4.120 0.612 0.000 0.255 40 V C 1.569 177.643 176.094 -0.033 0.000 0.946 40 V CA -0.099 62.185 62.300 -0.027 0.000 0.988 40 V CB 0.391 32.198 31.823 -0.027 0.000 1.210 40 V HN 0.998 nan 8.190 nan 0.000 0.523 41 G N 2.362 111.140 108.800 -0.036 0.000 2.679 41 G HA2 -0.319 4.008 3.960 0.612 0.000 0.222 41 G HA3 -0.319 4.008 3.960 0.612 0.000 0.222 41 G C 0.961 175.828 174.900 -0.054 0.000 1.164 41 G CA 1.857 46.929 45.100 -0.047 0.000 0.769 41 G HN 0.708 nan 8.290 nan 0.000 0.610 42 D N 0.162 120.532 120.400 -0.051 0.000 1.913 42 D HA 0.191 5.198 4.640 0.612 0.000 0.280 42 D C 2.094 178.370 176.300 -0.040 0.000 1.012 42 D CA 1.346 55.315 54.000 -0.052 0.000 0.892 42 D CB -0.680 40.093 40.800 -0.046 0.000 1.119 42 D HN 0.969 nan 8.370 nan 0.000 0.434 43 A N -0.381 122.420 122.820 -0.032 0.000 2.617 43 A HA -0.293 4.394 4.320 0.612 0.000 0.236 43 A C 1.896 179.465 177.584 -0.025 0.000 0.551 43 A CA 2.079 54.100 52.037 -0.027 0.000 1.144 43 A CB -2.098 16.885 19.000 -0.028 0.000 1.384 43 A HN 0.499 nan 8.150 nan 0.000 0.694 44 V N 1.385 121.283 119.914 -0.026 0.000 2.323 44 V HA -0.220 4.267 4.120 0.612 0.000 0.244 44 V C 2.417 178.500 176.094 -0.017 0.000 1.041 44 V CA 2.918 65.205 62.300 -0.021 0.000 1.025 44 V CB -0.477 31.334 31.823 -0.021 0.000 0.656 44 V HN 0.894 nan 8.190 nan 0.000 0.451 45 Q N -0.356 119.432 119.800 -0.021 0.000 2.424 45 Q HA 0.042 4.749 4.340 0.612 0.000 0.204 45 Q C 0.646 176.637 176.000 -0.016 0.000 0.933 45 Q CA 0.723 56.516 55.803 -0.016 0.000 0.929 45 Q CB -0.105 28.622 28.738 -0.019 0.000 1.037 45 Q HN 0.547 nan 8.270 nan 0.000 0.511 46 N N 0.747 119.436 118.700 -0.019 0.000 2.765 46 N HA 0.226 5.333 4.740 0.612 0.000 0.277 46 N C -2.377 173.123 175.510 -0.018 0.000 1.750 46 N CA -1.988 51.052 53.050 -0.017 0.000 0.827 46 N CB 1.327 39.803 38.487 -0.019 0.000 1.200 46 N HN -0.138 nan 8.380 nan 0.000 0.494 47 P HA -0.182 nan 4.420 nan 0.000 0.217 47 P C 1.110 178.400 177.300 -0.018 0.000 1.148 47 P CA 1.268 64.358 63.100 -0.016 0.000 0.834 47 P CB 0.491 32.183 31.700 -0.014 0.000 0.783 48 K N -0.841 119.549 120.400 -0.017 0.000 2.155 48 K HA 0.057 4.744 4.320 0.612 0.000 0.203 48 K C 2.042 178.631 176.600 -0.019 0.000 1.052 48 K CA 1.356 57.633 56.287 -0.018 0.000 0.948 48 K CB -1.100 31.390 32.500 -0.017 0.000 0.728 48 K HN 0.100 nan 8.250 nan 0.000 0.448 49 A N 1.171 123.980 122.820 -0.019 0.000 1.969 49 A HA -0.107 4.580 4.320 0.612 0.000 0.218 49 A C 2.156 179.728 177.584 -0.021 0.000 1.169 49 A CA 0.973 52.999 52.037 -0.018 0.000 0.635 49 A CB -0.371 18.618 19.000 -0.018 0.000 0.810 49 A HN 0.199 nan 8.150 nan 0.000 0.445 50 L N -0.201 121.009 121.223 -0.022 0.000 2.072 50 L HA -0.067 4.640 4.340 0.612 0.000 0.205 50 L C 1.544 178.398 176.870 -0.026 0.000 1.079 50 L CA 2.151 56.976 54.840 -0.025 0.000 0.752 50 L CB -0.549 41.495 42.059 -0.025 0.000 0.906 50 L HN 0.271 nan 8.230 nan 0.000 0.436 51 D N -0.853 119.533 120.400 -0.024 0.000 2.117 51 D HA -0.151 4.856 4.640 0.612 0.000 0.197 51 D C 2.267 178.552 176.300 -0.026 0.000 0.987 51 D CA 1.500 55.485 54.000 -0.025 0.000 0.829 51 D CB -0.015 40.772 40.800 -0.022 0.000 0.961 51 D HN 0.314 nan 8.370 nan 0.000 0.460 52 S N 0.251 115.937 115.700 -0.024 0.000 2.368 52 S HA -0.110 4.727 4.470 0.612 0.000 0.224 52 S C 2.093 176.677 174.600 -0.026 0.000 1.029 52 S CA 1.044 59.230 58.200 -0.024 0.000 0.988 52 S CB -0.195 62.993 63.200 -0.021 0.000 0.838 52 S HN 0.362 nan 8.310 nan 0.000 0.462 53 A N 1.211 124.015 122.820 -0.027 0.000 1.883 53 A HA -0.090 4.597 4.320 0.612 0.000 0.217 53 A C 2.333 179.891 177.584 -0.043 0.000 1.186 53 A CA 1.734 53.752 52.037 -0.032 0.000 0.624 53 A CB -1.027 17.954 19.000 -0.032 0.000 0.822 53 A HN 0.346 nan 8.150 nan 0.000 0.444 54 V N 0.106 119.995 119.914 -0.042 0.000 2.343 54 V HA -0.252 4.235 4.120 0.612 0.000 0.247 54 V C 2.625 178.690 176.094 -0.048 0.000 1.051 54 V CA 2.512 64.784 62.300 -0.047 0.000 1.036 54 V CB -0.717 31.082 31.823 -0.040 0.000 0.654 54 V HN 0.782 nan 8.190 nan 0.000 0.451 55 E N 0.689 120.866 120.200 -0.040 0.000 2.072 55 E HA -0.203 4.515 4.350 0.612 0.000 0.190 55 E C 2.079 178.654 176.600 -0.042 0.000 0.982 55 E CA 1.615 57.993 56.400 -0.037 0.000 0.803 55 E CB -0.274 29.409 29.700 -0.029 0.000 0.755 55 E HN 0.661 nan 8.360 nan 0.000 0.453 56 E N 0.065 120.242 120.200 -0.039 0.000 2.110 56 E HA -0.144 4.573 4.350 0.612 0.000 0.193 56 E C 2.178 178.730 176.600 -0.079 0.000 0.988 56 E CA 1.103 57.478 56.400 -0.041 0.000 0.804 56 E CB -0.130 29.557 29.700 -0.022 0.000 0.745 56 E HN 0.316 nan 8.360 nan 0.000 0.458 57 L N 0.566 121.733 121.223 -0.093 0.000 2.093 57 L HA -0.151 4.556 4.340 0.612 0.000 0.208 57 L C 2.500 179.286 176.870 -0.140 0.000 1.085 57 L CA 1.097 55.852 54.840 -0.142 0.000 0.755 57 L CB -0.483 41.497 42.059 -0.131 0.000 0.904 57 L HN 0.165 nan 8.230 nan 0.000 0.435 58 T N 0.327 114.822 114.554 -0.098 0.000 2.720 58 T HA -0.168 4.549 4.350 0.612 0.000 0.268 58 T C 1.956 176.612 174.700 -0.073 0.000 1.037 58 T CA 1.229 63.279 62.100 -0.082 0.000 1.144 58 T CB -0.194 68.639 68.868 -0.058 0.000 0.864 58 T HN 0.197 nan 8.240 nan 0.000 0.444 59 L N 0.050 121.235 121.223 -0.063 0.000 2.056 59 L HA 0.023 4.730 4.340 0.612 0.000 0.207 59 L C 2.458 179.297 176.870 -0.051 0.000 1.078 59 L CA 1.150 55.967 54.840 -0.039 0.000 0.749 59 L CB -0.494 41.554 42.059 -0.019 0.000 0.901 59 L HN 0.254 nan 8.230 nan 0.000 0.433 60 I N -0.160 120.338 120.570 -0.119 0.000 2.252 60 I HA -0.228 4.309 4.170 0.612 0.000 0.245 60 I C 2.387 178.402 176.117 -0.169 0.000 1.102 60 I CA 1.323 62.495 61.300 -0.212 0.000 1.385 60 I CB -0.249 37.470 38.000 -0.469 0.000 1.064 60 I HN 0.193 nan 8.210 nan 0.000 0.414 61 A N -0.181 122.507 122.820 -0.220 0.000 2.303 61 A HA 0.390 5.077 4.320 0.612 0.000 0.217 61 A C 1.722 179.233 177.584 -0.122 0.000 1.205 61 A CA 0.585 52.464 52.037 -0.263 0.000 0.875 61 A CB -0.137 18.633 19.000 -0.383 0.000 0.910 61 A HN 0.487 nan 8.150 nan 0.000 0.501 62 G N -0.841 107.915 108.800 -0.072 0.000 2.225 62 G HA2 -0.257 4.070 3.960 0.612 0.000 0.267 62 G HA3 -0.257 4.070 3.960 0.612 0.000 0.267 62 G C -0.062 174.807 174.900 -0.052 0.000 1.024 62 G CA 0.829 45.907 45.100 -0.037 0.000 0.784 62 G HN 0.973 nan 8.290 nan 0.000 0.507 63 Q N -1.344 118.409 119.800 -0.079 0.000 2.426 63 Q HA 0.451 5.158 4.340 0.612 0.000 0.278 63 Q C -0.297 175.654 176.000 -0.082 0.000 1.007 63 Q CA -1.032 54.726 55.803 -0.075 0.000 0.850 63 Q CB 1.278 29.962 28.738 -0.090 0.000 1.427 63 Q HN 0.376 nan 8.270 nan 0.000 0.391 64 R N 3.055 123.516 120.500 -0.065 0.000 2.401 64 R HA 0.306 5.013 4.340 0.612 0.000 0.299 64 R C -1.986 174.272 176.300 -0.071 0.000 1.064 64 R CA -1.109 54.954 56.100 -0.062 0.000 1.000 64 R CB 0.362 30.634 30.300 -0.047 0.000 0.973 64 R HN 0.445 nan 8.270 nan 0.000 0.438 65 P HA 0.160 nan 4.420 nan 0.000 0.282 65 P C -0.674 176.590 177.300 -0.061 0.000 1.287 65 P CA -0.452 62.601 63.100 -0.078 0.000 0.792 65 P CB 0.877 32.526 31.700 -0.085 0.000 1.163 66 V N -2.715 117.164 119.914 -0.059 0.000 2.769 66 V HA 0.462 4.949 4.120 0.612 0.000 0.312 66 V C -0.083 175.984 176.094 -0.045 0.000 1.061 66 V CA -1.087 61.185 62.300 -0.047 0.000 0.931 66 V CB 1.523 33.320 31.823 -0.044 0.000 1.010 66 V HN 0.231 nan 8.190 nan 0.000 0.433 67 V N 3.678 123.569 119.914 -0.038 0.000 2.637 67 V HA 0.374 4.861 4.120 0.612 0.000 0.296 67 V C 1.046 177.120 176.094 -0.034 0.000 1.046 67 V CA 0.618 62.897 62.300 -0.035 0.000 1.066 67 V CB 1.163 32.968 31.823 -0.030 0.000 0.968 67 V HN 1.210 nan 8.190 nan 0.000 0.483 68 T N 3.971 118.504 114.554 -0.034 0.000 2.928 68 T HA 0.752 5.469 4.350 0.612 0.000 0.284 68 T C -0.340 174.344 174.700 -0.027 0.000 1.008 68 T CA -0.893 61.188 62.100 -0.032 0.000 1.057 68 T CB 1.418 70.266 68.868 -0.034 0.000 1.018 68 T HN 0.638 nan 8.240 nan 0.000 0.493 69 R N 0.294 120.780 120.500 -0.024 0.000 2.837 69 R HA 0.711 5.418 4.340 0.612 0.000 0.271 69 R C -0.427 175.862 176.300 -0.018 0.000 0.993 69 R CA -1.120 54.967 56.100 -0.020 0.000 0.931 69 R CB 1.992 32.282 30.300 -0.018 0.000 1.206 69 R HN 0.900 nan 8.270 nan 0.000 0.474 70 A N 2.305 125.115 122.820 -0.017 0.000 2.462 70 A HA 0.188 4.875 4.320 0.612 0.000 0.243 70 A C -0.101 177.477 177.584 -0.009 0.000 1.076 70 A CA 0.038 52.067 52.037 -0.014 0.000 0.773 70 A CB 0.270 19.262 19.000 -0.013 0.000 1.010 70 A HN 0.431 nan 8.150 nan 0.000 0.493 71 K N 1.153 121.549 120.400 -0.008 0.000 2.127 71 K HA 0.209 4.896 4.320 0.612 0.000 0.240 71 K C 0.271 176.870 176.600 -0.001 0.000 1.024 71 K CA -0.635 55.649 56.287 -0.005 0.000 0.918 71 K CB 0.598 33.095 32.500 -0.005 0.000 1.108 71 K HN 0.762 nan 8.250 nan 0.000 0.485 72 K N 0.585 120.985 120.400 0.000 0.000 2.469 72 K HA 0.015 4.702 4.320 0.612 0.000 0.274 72 K C -0.458 176.146 176.600 0.006 0.000 0.983 72 K CA 0.613 56.902 56.287 0.003 0.000 0.974 72 K CB 0.378 32.879 32.500 0.003 0.000 0.913 72 K HN 0.522 nan 8.250 nan 0.000 0.493 73 S N 1.725 117.430 115.700 0.009 0.000 2.703 73 S HA 0.342 5.180 4.470 0.612 0.000 0.273 73 S C 0.289 174.899 174.600 0.016 0.000 1.178 73 S CA -0.837 57.371 58.200 0.013 0.000 0.838 73 S CB 0.506 63.716 63.200 0.016 0.000 1.178 73 S HN 0.630 nan 8.310 nan 0.000 0.494 74 I N 0.656 121.237 120.570 0.019 0.000 3.649 74 I HA 0.439 4.976 4.170 0.612 0.000 0.234 74 I C 1.013 177.146 176.117 0.028 0.000 1.053 74 I CA 0.210 61.522 61.300 0.020 0.000 1.538 74 I CB -0.353 37.657 38.000 0.017 0.000 1.445 74 I HN 0.598 nan 8.210 nan 0.000 0.464 75 A N 0.187 123.029 122.820 0.037 0.000 2.248 75 A HA 0.704 5.391 4.320 0.612 0.000 0.316 75 A C 0.341 177.978 177.584 0.089 0.000 1.101 75 A CA 0.171 52.241 52.037 0.055 0.000 0.875 75 A CB 0.741 19.770 19.000 0.049 0.000 1.207 75 A HN 0.676 nan 8.150 nan 0.000 0.504 76 G N -1.771 107.122 108.800 0.155 0.000 3.198 76 G HA2 0.394 4.722 3.960 0.612 0.000 0.228 76 G HA3 0.394 4.722 3.960 0.612 0.000 0.228 76 G C -0.148 174.974 174.900 0.369 0.000 1.499 76 G CA 0.091 45.321 45.100 0.216 0.000 1.104 76 G HN 1.301 nan 8.290 nan 0.000 0.563 77 F N -0.330 119.619 119.950 -0.002 0.000 2.965 77 F HA -0.192 4.703 4.527 0.613 0.000 0.287 77 F C 1.004 176.802 175.800 -0.002 0.000 0.790 77 F CA 0.732 58.731 58.000 -0.002 0.000 1.279 77 F CB -1.697 37.302 39.000 -0.002 0.000 1.409 77 F HN 0.789 nan 8.300 nan 0.000 0.446 78 R N -1.425 119.150 120.500 0.125 0.000 1.198 78 R HA 0.055 4.762 4.340 0.612 0.000 0.414 78 R C -0.336 176.010 176.300 0.076 0.000 1.352 78 R CA 0.626 56.767 56.100 0.069 0.000 1.314 78 R CB -0.686 29.635 30.300 0.035 0.000 3.677 78 R HN 1.109 nan 8.270 nan 0.000 0.487 79 L N 0.418 121.671 121.223 0.051 0.000 1.096 79 L HA -0.178 4.529 4.340 0.612 0.000 0.399 79 L C -0.097 176.798 176.870 0.041 0.000 1.003 79 L CA 1.860 56.724 54.840 0.039 0.000 1.217 79 L CB 0.042 42.124 42.059 0.038 0.000 0.817 79 L HN 1.054 nan 8.230 nan 0.000 0.447 80 R N 2.235 122.750 120.500 0.025 0.000 4.105 80 R HA 0.146 4.853 4.340 0.612 0.000 0.041 80 R C -0.214 176.090 176.300 0.007 0.000 0.789 80 R CA 0.728 56.839 56.100 0.018 0.000 2.377 80 R CB -0.653 29.664 30.300 0.027 0.000 1.294 80 R HN 0.851 nan 8.270 nan 0.000 0.464 81 Q N 0.658 120.462 119.800 0.008 0.000 2.269 81 Q HA 0.282 4.989 4.340 0.612 0.000 0.300 81 Q C 0.311 176.310 176.000 -0.001 0.000 1.070 81 Q CA 1.684 57.488 55.803 0.002 0.000 0.957 81 Q CB 0.078 28.818 28.738 0.003 0.000 1.131 81 Q HN 0.658 nan 8.270 nan 0.000 0.377 82 G N 3.279 112.076 108.800 -0.005 0.000 2.213 82 G HA2 -0.269 4.058 3.960 0.612 0.000 0.236 82 G HA3 -0.269 4.058 3.960 0.612 0.000 0.236 82 G C 0.184 175.078 174.900 -0.009 0.000 0.991 82 G CA 0.100 45.196 45.100 -0.007 0.000 0.629 82 G HN 0.602 nan 8.290 nan 0.000 0.517 83 M N 1.855 121.449 119.600 -0.010 0.000 2.239 83 M HA 0.283 5.131 4.480 0.612 0.000 0.348 83 M C -2.132 174.157 176.300 -0.018 0.000 1.239 83 M CA -1.166 54.126 55.300 -0.013 0.000 1.114 83 M CB 0.499 33.090 32.600 -0.014 0.000 1.641 83 M HN -0.064 nan 8.290 nan 0.000 0.453 84 P HA 0.065 nan 4.420 nan 0.000 0.271 84 P C -0.083 177.200 177.300 -0.027 0.000 1.216 84 P CA 0.282 63.368 63.100 -0.023 0.000 0.771 84 P CB 0.273 31.960 31.700 -0.023 0.000 0.864 85 I N -0.297 120.255 120.570 -0.029 0.000 4.310 85 I HA 0.606 5.143 4.170 0.612 0.000 0.328 85 I C 0.494 176.591 176.117 -0.032 0.000 1.406 85 I CA -0.263 61.018 61.300 -0.032 0.000 1.174 85 I CB 0.517 38.498 38.000 -0.032 0.000 1.279 85 I HN 0.456 nan 8.210 nan 0.000 0.471 86 G N 1.375 110.156 108.800 -0.032 0.000 2.368 86 G HA2 0.601 4.928 3.960 0.612 0.000 0.269 86 G HA3 0.601 4.928 3.960 0.612 0.000 0.269 86 G C -2.007 172.871 174.900 -0.038 0.000 1.291 86 G CA -0.085 44.995 45.100 -0.034 0.000 0.903 86 G HN 0.648 nan 8.290 nan 0.000 0.483 87 A N -0.555 122.238 122.820 -0.044 0.000 2.594 87 A HA 0.960 5.647 4.320 0.612 0.000 0.295 87 A C -0.702 176.844 177.584 -0.063 0.000 1.071 87 A CA 0.286 52.292 52.037 -0.052 0.000 0.685 87 A CB 1.950 20.918 19.000 -0.053 0.000 1.285 87 A HN 1.740 nan 8.150 nan 0.000 0.405 88 K N -0.477 119.881 120.400 -0.071 0.000 2.536 88 K HA 0.817 5.504 4.320 0.612 0.000 0.269 88 K C -1.900 174.639 176.600 -0.102 0.000 0.965 88 K CA -0.825 55.409 56.287 -0.088 0.000 0.860 88 K CB 2.284 34.738 32.500 -0.077 0.000 1.423 88 K HN 1.182 nan 8.250 nan 0.000 0.438 89 V N 1.011 120.844 119.914 -0.134 0.000 2.686 89 V HA 0.487 4.974 4.120 0.612 0.000 0.306 89 V C -1.558 174.438 176.094 -0.163 0.000 1.065 89 V CA -0.111 62.101 62.300 -0.147 0.000 0.894 89 V CB 2.211 33.926 31.823 -0.180 0.000 1.004 89 V HN 0.934 nan 8.190 nan 0.000 0.424 90 T N 8.378 122.854 114.554 -0.131 0.000 2.756 90 T HA 0.567 5.284 4.350 0.612 0.000 0.290 90 T C -0.337 174.287 174.700 -0.127 0.000 0.985 90 T CA -0.163 61.863 62.100 -0.123 0.000 0.955 90 T CB 0.702 69.519 68.868 -0.086 0.000 0.930 90 T HN 0.546 nan 8.240 nan 0.000 0.451 91 L N 4.112 125.244 121.223 -0.152 0.000 2.322 91 L HA 0.661 5.368 4.340 0.612 0.000 0.279 91 L C 0.591 177.408 176.870 -0.088 0.000 1.036 91 L CA -0.823 53.940 54.840 -0.129 0.000 0.807 91 L CB 1.308 43.263 42.059 -0.175 0.000 1.226 91 L HN 0.431 nan 8.230 nan 0.000 0.433 92 R N 0.528 120.995 120.500 -0.056 0.000 2.855 92 R HA 0.675 5.382 4.340 0.612 0.000 0.266 92 R C 0.160 176.463 176.300 0.005 0.000 1.034 92 R CA -0.185 55.893 56.100 -0.038 0.000 0.944 92 R CB 1.809 32.094 30.300 -0.025 0.000 1.219 92 R HN 0.788 nan 8.270 nan 0.000 0.474 93 G N 1.121 109.945 108.800 0.040 0.000 2.594 93 G HA2 -0.434 3.893 3.960 0.612 0.000 0.297 93 G HA3 -0.434 3.893 3.960 0.612 0.000 0.297 93 G C 0.822 175.855 174.900 0.222 0.000 1.273 93 G CA 0.869 46.048 45.100 0.132 0.000 0.974 93 G HN 0.787 nan 8.290 nan 0.000 0.552 94 E N -0.039 120.263 120.200 0.170 0.000 2.085 94 E HA -0.161 4.556 4.350 0.612 0.000 0.194 94 E C 2.709 179.409 176.600 0.166 0.000 0.994 94 E CA 1.523 58.027 56.400 0.173 0.000 0.801 94 E CB -0.128 29.626 29.700 0.090 0.000 0.743 94 E HN 0.501 nan 8.360 nan 0.000 0.453 95 R N -0.100 120.463 120.500 0.106 0.000 2.120 95 R HA -0.118 4.589 4.340 0.612 0.000 0.234 95 R C 2.496 178.865 176.300 0.114 0.000 1.123 95 R CA 1.415 57.569 56.100 0.090 0.000 0.975 95 R CB -0.334 29.989 30.300 0.038 0.000 0.866 95 R HN 0.400 nan 8.270 nan 0.000 0.446 96 M N -0.239 119.407 119.600 0.076 0.000 2.099 96 M HA -0.196 4.651 4.480 0.612 0.000 0.262 96 M C 1.456 177.780 176.300 0.041 0.000 1.067 96 M CA 1.783 57.097 55.300 0.022 0.000 1.124 96 M CB -0.116 32.420 32.600 -0.106 0.000 1.353 96 M HN 0.060 nan 8.290 nan 0.000 0.410 97 Y N 0.860 121.200 120.300 0.066 0.000 2.242 97 Y HA -0.193 4.723 4.550 0.610 0.000 0.291 97 Y C 2.275 178.210 175.900 0.060 0.000 1.137 97 Y CA 1.807 59.938 58.100 0.051 0.000 1.181 97 Y CB -0.272 38.206 38.460 0.030 0.000 0.989 97 Y HN 0.370 nan 8.280 nan 0.000 0.527 98 E N -0.607 119.730 120.200 0.228 0.000 2.077 98 E HA -0.230 4.487 4.350 0.612 0.000 0.193 98 E C 1.864 178.545 176.600 0.134 0.000 0.989 98 E CA 1.372 57.864 56.400 0.153 0.000 0.800 98 E CB -0.395 29.384 29.700 0.132 0.000 0.746 98 E HN 0.447 nan 8.360 nan 0.000 0.452 99 F N 1.429 121.403 119.950 0.040 0.000 2.102 99 F HA -0.189 4.710 4.527 0.620 0.000 0.298 99 F C 2.097 177.924 175.800 0.045 0.000 1.105 99 F CA 1.032 59.050 58.000 0.031 0.000 1.239 99 F CB -0.223 38.773 39.000 -0.008 0.000 0.991 99 F HN -0.009 nan 8.300 nan 0.000 0.474 100 L N 0.638 121.836 121.223 -0.043 0.000 2.093 100 L HA -0.162 4.545 4.340 0.612 0.000 0.208 100 L C 1.978 178.769 176.870 -0.133 0.000 1.085 100 L CA 2.118 56.877 54.840 -0.134 0.000 0.755 100 L CB -1.197 40.852 42.059 -0.017 0.000 0.904 100 L HN 0.164 nan 8.230 nan 0.000 0.435 101 D N -0.299 120.076 120.400 -0.042 0.000 2.104 101 D HA -0.211 4.796 4.640 0.612 0.000 0.194 101 D C 2.121 178.369 176.300 -0.086 0.000 0.994 101 D CA 1.427 55.414 54.000 -0.022 0.000 0.830 101 D CB 0.088 40.908 40.800 0.034 0.000 0.959 101 D HN 0.349 nan 8.370 nan 0.000 0.452 102 K N -0.440 119.886 120.400 -0.123 0.000 2.103 102 K HA -0.093 4.594 4.320 0.612 0.000 0.204 102 K C 2.067 178.538 176.600 -0.216 0.000 1.052 102 K CA 0.329 56.534 56.287 -0.137 0.000 0.945 102 K CB -0.117 32.327 32.500 -0.094 0.000 0.722 102 K HN 0.116 nan 8.250 nan 0.000 0.443 103 L N 1.619 122.632 121.223 -0.350 0.000 2.012 103 L HA -0.163 4.544 4.340 0.612 0.000 0.210 103 L C 1.905 178.625 176.870 -0.250 0.000 1.073 103 L CA 1.631 56.257 54.840 -0.357 0.000 0.748 103 L CB -0.203 41.578 42.059 -0.463 0.000 0.891 103 L HN 0.122 nan 8.230 nan 0.000 0.431 104 I N -1.365 119.091 120.570 -0.190 0.000 2.233 104 I HA -0.227 4.310 4.170 0.612 0.000 0.243 104 I C 2.081 178.115 176.117 -0.139 0.000 1.093 104 I CA 1.421 62.636 61.300 -0.143 0.000 1.380 104 I CB -0.279 37.665 38.000 -0.094 0.000 1.067 104 I HN 0.204 nan 8.210 nan 0.000 0.413 105 S N -0.563 115.063 115.700 -0.123 0.000 2.486 105 S HA 0.059 4.897 4.470 0.612 0.000 0.220 105 S C 1.662 176.184 174.600 -0.131 0.000 1.011 105 S CA 0.358 58.495 58.200 -0.104 0.000 0.921 105 S CB 0.597 63.758 63.200 -0.066 0.000 0.785 105 S HN 0.176 nan 8.310 nan 0.000 0.517 106 V N 0.240 120.058 119.914 -0.160 0.000 2.950 106 V HA 0.084 4.571 4.120 0.612 0.000 0.231 106 V C 2.085 178.034 176.094 -0.242 0.000 1.205 106 V CA 0.881 63.081 62.300 -0.166 0.000 1.239 106 V CB -0.540 31.213 31.823 -0.116 0.000 1.050 106 V HN 0.308 nan 8.190 nan 0.000 0.498 107 S N 0.981 116.502 115.700 -0.298 0.000 2.338 107 S HA -0.078 4.760 4.470 0.612 0.000 0.218 107 S C 1.984 176.295 174.600 -0.482 0.000 1.032 107 S CA 1.590 59.527 58.200 -0.439 0.000 0.999 107 S CB -0.446 62.352 63.200 -0.669 0.000 0.905 107 S HN 0.371 nan 8.310 nan 0.000 0.439 108 L N 1.539 122.482 121.223 -0.466 0.000 2.043 108 L HA -0.110 4.597 4.340 0.612 0.000 0.212 108 L C -0.892 175.353 176.870 -1.043 0.000 1.075 108 L CA 1.318 55.836 54.840 -0.538 0.000 0.752 108 L CB -1.844 40.008 42.059 -0.344 0.000 0.891 108 L HN 0.251 nan 8.230 nan 0.000 0.432 109 P HA -0.125 nan 4.420 nan 0.000 0.222 109 P C 1.194 178.106 177.300 -0.647 0.000 1.147 109 P CA 1.170 63.605 63.100 -1.109 0.000 0.790 109 P CB -0.027 31.378 31.700 -0.493 0.000 0.780 110 R N -0.594 119.633 120.500 -0.455 0.000 2.323 110 R HA 0.206 4.913 4.340 0.612 0.000 0.198 110 R C 0.814 176.993 176.300 -0.201 0.000 0.988 110 R CA -0.130 55.812 56.100 -0.263 0.000 1.041 110 R CB -0.322 29.842 30.300 -0.227 0.000 0.926 110 R HN 0.125 nan 8.270 nan 0.000 0.476 111 A N 1.507 124.183 122.820 -0.240 0.000 2.462 111 A HA 0.120 4.807 4.320 0.612 0.000 0.243 111 A C -0.089 177.521 177.584 0.043 0.000 1.076 111 A CA -0.303 51.694 52.037 -0.068 0.000 0.773 111 A CB 0.185 19.204 19.000 0.032 0.000 1.010 111 A HN 0.207 nan 8.150 nan 0.000 0.493 112 R N 1.752 122.269 120.500 0.028 0.000 2.523 112 R HA 0.045 4.752 4.340 0.612 0.000 0.281 112 R C -0.222 176.124 176.300 0.076 0.000 0.969 112 R CA 1.137 57.258 56.100 0.036 0.000 1.093 112 R CB -0.256 30.054 30.300 0.015 0.000 0.917 112 R HN 0.799 nan 8.270 nan 0.000 0.408 113 D N 2.255 122.695 120.400 0.067 0.000 2.704 113 D HA -0.298 4.709 4.640 0.612 0.000 0.232 113 D C -0.471 175.888 176.300 0.098 0.000 1.183 113 D CA 0.807 54.845 54.000 0.063 0.000 0.647 113 D CB -1.219 39.599 40.800 0.029 0.000 1.013 113 D HN 0.312 nan 8.370 nan 0.000 0.415 114 F N 1.051 120.989 119.950 -0.021 0.000 2.578 114 F HA 0.090 4.603 4.527 -0.023 0.000 0.376 114 F C 1.353 177.148 175.800 -0.008 0.000 1.085 114 F CA 0.217 58.205 58.000 -0.019 0.000 1.260 114 F CB 0.512 39.493 39.000 -0.032 0.000 1.095 114 F HN -0.101 nan 8.300 nan 0.000 0.573 115 R N 4.292 124.346 120.500 -0.743 0.000 2.592 115 R HA 0.318 5.025 4.340 0.612 0.000 0.439 115 R C 0.164 176.015 176.300 -0.748 0.000 0.995 115 R CA 0.156 55.913 56.100 -0.572 0.000 1.141 115 R CB 0.166 30.316 30.300 -0.250 0.000 1.495 115 R HN 0.956 nan 8.270 nan 0.000 0.579 116 G N 0.707 108.563 108.800 -1.574 0.000 2.707 116 G HA2 -0.215 4.112 3.960 0.612 0.000 0.686 116 G HA3 -0.215 4.112 3.960 0.612 0.000 0.686 116 G C -0.419 174.314 174.900 -0.277 0.000 1.315 116 G CA -0.467 44.169 45.100 -0.773 0.000 0.832 116 G HN 0.216 nan 8.290 nan 0.000 0.573 117 V N -1.654 118.288 119.914 0.047 0.000 2.834 117 V HA 0.891 5.378 4.120 0.612 0.000 0.313 117 V C 1.133 177.407 176.094 0.300 0.000 1.060 117 V CA 0.172 62.580 62.300 0.180 0.000 0.989 117 V CB 1.508 33.462 31.823 0.219 0.000 1.041 117 V HN 2.321 nan 8.190 nan 0.000 0.459 118 S N 1.197 117.085 115.700 0.312 0.000 2.537 118 S HA 0.157 4.995 4.470 0.612 0.000 0.286 118 S C 0.819 175.743 174.600 0.539 0.000 1.299 118 S CA 0.049 58.451 58.200 0.336 0.000 1.067 118 S CB 0.229 63.566 63.200 0.228 0.000 0.864 118 S HN 0.877 nan 8.310 nan 0.000 0.494 119 K N 2.942 123.544 120.400 0.338 0.000 2.426 119 K HA 0.147 4.835 4.320 0.612 0.000 0.193 119 K C 1.413 178.196 176.600 0.304 0.000 1.028 119 K CA 0.331 56.701 56.287 0.138 0.000 1.047 119 K CB 0.139 32.581 32.500 -0.097 0.000 0.821 119 K HN 0.549 nan 8.250 nan 0.000 0.513 120 K N 0.143 120.730 120.400 0.312 0.000 2.352 120 K HA 0.033 4.720 4.320 0.612 0.000 0.194 120 K C 0.798 177.616 176.600 0.363 0.000 1.038 120 K CA 0.359 56.823 56.287 0.295 0.000 1.023 120 K CB 0.763 33.358 32.500 0.158 0.000 0.840 120 K HN -0.010 nan 8.250 nan 0.000 0.519 121 S N 1.363 117.253 115.700 0.317 0.000 3.864 121 S HA 0.213 5.051 4.470 0.612 0.000 0.202 121 S C -0.193 174.430 174.600 0.039 0.000 1.402 121 S CA -0.433 57.836 58.200 0.115 0.000 1.072 121 S CB -1.054 62.097 63.200 -0.082 0.000 1.383 121 S HN -0.031 nan 8.310 nan 0.000 0.458 122 F N 1.831 121.888 119.950 0.178 0.000 2.470 122 F HA 0.367 5.261 4.527 0.611 0.000 0.329 122 F C 1.116 176.968 175.800 0.087 0.000 1.072 122 F CA -1.386 56.720 58.000 0.176 0.000 0.989 122 F CB 1.275 40.377 39.000 0.169 0.000 1.193 122 F HN 0.261 nan 8.300 nan 0.000 0.481 123 D N -0.377 120.172 120.400 0.249 0.000 2.328 123 D HA 0.154 5.161 4.640 0.612 0.000 0.226 123 D C 1.564 177.937 176.300 0.121 0.000 1.066 123 D CA 0.652 54.736 54.000 0.139 0.000 0.861 123 D CB 0.052 40.904 40.800 0.087 0.000 0.912 123 D HN 0.787 nan 8.370 nan 0.000 0.521 124 G N 0.943 109.831 108.800 0.146 0.000 2.179 124 G HA2 -0.352 3.975 3.960 0.612 0.000 0.260 124 G HA3 -0.352 3.975 3.960 0.612 0.000 0.260 124 G C 1.003 175.944 174.900 0.068 0.000 0.977 124 G CA 0.162 45.313 45.100 0.085 0.000 0.641 124 G HN 0.471 nan 8.290 nan 0.000 0.533 125 R N -0.430 120.124 120.500 0.089 0.000 2.629 125 R HA 0.458 5.165 4.340 0.612 0.000 0.386 125 R C 1.553 177.903 176.300 0.083 0.000 1.071 125 R CA 0.443 56.582 56.100 0.066 0.000 1.104 125 R CB 0.664 30.995 30.300 0.052 0.000 1.370 125 R HN 1.222 nan 8.270 nan 0.000 0.574 126 G N 1.158 110.035 108.800 0.128 0.000 2.141 126 G HA2 -0.225 4.102 3.960 0.612 0.000 0.242 126 G HA3 -0.225 4.102 3.960 0.612 0.000 0.242 126 G C -0.446 174.602 174.900 0.246 0.000 0.982 126 G CA -0.381 44.813 45.100 0.158 0.000 0.662 126 G HN 0.296 nan 8.290 nan 0.000 0.527 127 N N -0.466 118.395 118.700 0.268 0.000 2.314 127 N HA 0.560 5.667 4.740 0.612 0.000 0.304 127 N C -1.296 174.350 175.510 0.227 0.000 1.073 127 N CA -0.513 52.667 53.050 0.216 0.000 0.822 127 N CB 1.806 40.357 38.487 0.106 0.000 1.280 127 N HN 0.167 nan 8.380 nan 0.000 0.489 128 Y N 0.609 120.858 120.300 -0.086 0.000 2.341 128 Y HA 0.354 5.267 4.550 0.605 0.000 0.337 128 Y C -0.420 175.338 175.900 -0.235 0.000 1.014 128 Y CA -0.323 57.519 58.100 -0.431 0.000 1.111 128 Y CB 1.204 39.346 38.460 -0.530 0.000 1.194 128 Y HN 0.318 nan 8.280 nan 0.000 0.462 129 T N 8.000 122.118 114.554 -0.726 0.000 2.758 129 T HA 0.378 5.095 4.350 0.612 0.000 0.285 129 T C -1.393 172.803 174.700 -0.840 0.000 0.981 129 T CA -0.456 61.306 62.100 -0.563 0.000 0.965 129 T CB 0.554 69.249 68.868 -0.288 0.000 0.927 129 T HN 0.513 nan 8.240 nan 0.000 0.448 130 L N 4.313 125.195 121.223 -0.568 0.000 2.277 130 L HA 0.652 5.360 4.340 0.612 0.000 0.284 130 L C 0.503 177.281 176.870 -0.154 0.000 1.028 130 L CA -0.154 54.452 54.840 -0.390 0.000 0.835 130 L CB 0.574 42.520 42.059 -0.188 0.000 1.215 130 L HN 0.711 nan 8.230 nan 0.000 0.425 131 G N 6.483 115.214 108.800 -0.116 0.000 2.358 131 G HA2 0.428 4.755 3.960 0.612 0.000 0.273 131 G HA3 0.428 4.755 3.960 0.612 0.000 0.273 131 G C -0.350 174.551 174.900 0.002 0.000 1.215 131 G CA -0.424 44.649 45.100 -0.044 0.000 0.910 131 G HN 0.482 nan 8.290 nan 0.000 0.467 132 I N 3.492 124.081 120.570 0.030 0.000 2.330 132 I HA 0.212 4.750 4.170 0.612 0.000 0.289 132 I C 0.814 176.960 176.117 0.048 0.000 1.001 132 I CA -0.806 60.527 61.300 0.054 0.000 1.193 132 I CB 1.758 39.832 38.000 0.122 0.000 1.345 132 I HN 0.476 nan 8.210 nan 0.000 0.461 133 K N 4.438 124.859 120.400 0.035 0.000 2.057 133 K HA -0.017 4.670 4.320 0.612 0.000 0.206 133 K C 0.122 176.744 176.600 0.037 0.000 1.050 133 K CA 1.173 57.478 56.287 0.031 0.000 0.935 133 K CB 0.253 32.769 32.500 0.027 0.000 0.715 133 K HN 0.590 nan 8.250 nan 0.000 0.439 134 E N 1.230 121.452 120.200 0.037 0.000 2.244 134 E HA 0.044 4.762 4.350 0.612 0.000 0.260 134 E C 0.555 177.200 176.600 0.075 0.000 0.884 134 E CA -0.296 56.132 56.400 0.047 0.000 0.777 134 E CB 1.617 31.331 29.700 0.023 0.000 1.197 134 E HN 0.051 nan 8.360 nan 0.000 0.416 135 Q N 4.415 124.293 119.800 0.131 0.000 2.439 135 Q HA -0.138 4.569 4.340 0.612 0.000 0.211 135 Q C 1.106 177.245 176.000 0.231 0.000 0.978 135 Q CA 1.284 57.234 55.803 0.245 0.000 0.897 135 Q CB -0.102 28.755 28.738 0.198 0.000 0.956 135 Q HN 0.702 nan 8.270 nan 0.000 0.483 136 L N 1.213 122.507 121.223 0.118 0.000 2.353 136 L HA -0.127 4.580 4.340 0.612 0.000 0.220 136 L C 2.534 179.409 176.870 0.008 0.000 1.133 136 L CA 0.979 55.872 54.840 0.088 0.000 0.798 136 L CB -0.856 41.241 42.059 0.064 0.000 0.922 136 L HN 0.285 nan 8.230 nan 0.000 0.445 137 I N -3.526 116.980 120.570 -0.107 0.000 2.700 137 I HA -0.170 4.367 4.170 0.612 0.000 0.261 137 I C 0.479 176.378 176.117 -0.363 0.000 1.219 137 I CA 0.677 61.809 61.300 -0.280 0.000 1.463 137 I CB -0.509 37.232 38.000 -0.433 0.000 1.092 137 I HN -0.143 nan 8.210 nan 0.000 0.452 138 F N 3.534 123.481 119.950 -0.005 0.000 2.445 138 F HA 0.312 5.218 4.527 0.633 0.000 0.359 138 F C -0.946 174.857 175.800 0.006 0.000 1.101 138 F CA -2.135 55.867 58.000 0.004 0.000 1.177 138 F CB 0.322 39.350 39.000 0.047 0.000 1.110 138 F HN -0.135 nan 8.300 nan 0.000 0.522 139 P HA -0.176 nan 4.420 nan 0.000 0.225 139 P C 0.619 177.980 177.300 0.102 0.000 1.148 139 P CA 1.291 64.440 63.100 0.083 0.000 0.779 139 P CB 0.278 32.004 31.700 0.045 0.000 0.780 140 E N -0.803 119.484 120.200 0.144 0.000 2.427 140 E HA 0.023 4.740 4.350 0.612 0.000 0.196 140 E C 0.845 177.499 176.600 0.090 0.000 1.028 140 E CA 0.424 56.884 56.400 0.101 0.000 0.864 140 E CB -0.231 29.523 29.700 0.090 0.000 0.813 140 E HN 0.253 nan 8.360 nan 0.000 0.514 141 I N 1.347 121.993 120.570 0.127 0.000 2.385 141 I HA 0.185 4.722 4.170 0.612 0.000 0.294 141 I C -0.212 175.963 176.117 0.095 0.000 0.988 141 I CA -0.728 60.637 61.300 0.108 0.000 1.265 141 I CB 1.190 39.281 38.000 0.150 0.000 1.388 141 I HN -0.107 nan 8.210 nan 0.000 0.480 142 D N 4.766 125.211 120.400 0.074 0.000 2.425 142 D HA 0.065 5.073 4.640 0.612 0.000 0.240 142 D C 0.642 176.995 176.300 0.088 0.000 1.080 142 D CA -0.520 53.527 54.000 0.078 0.000 0.836 142 D CB 0.974 41.800 40.800 0.044 0.000 1.125 142 D HN 0.440 nan 8.370 nan 0.000 0.525 143 Y N 3.900 124.211 120.300 0.018 0.000 2.181 143 Y HA -0.244 4.675 4.550 0.615 0.000 0.284 143 Y C 1.137 177.044 175.900 0.011 0.000 1.179 143 Y CA 1.914 60.023 58.100 0.015 0.000 1.179 143 Y CB 0.175 38.641 38.460 0.011 0.000 0.973 143 Y HN 0.377 nan 8.280 nan 0.000 0.519 144 D N 0.006 120.338 120.400 -0.115 0.000 2.378 144 D HA -0.070 4.937 4.640 0.612 0.000 0.227 144 D C 0.987 177.187 176.300 -0.166 0.000 1.012 144 D CA 1.005 54.890 54.000 -0.192 0.000 0.905 144 D CB -0.085 40.702 40.800 -0.022 0.000 0.895 144 D HN 0.516 nan 8.370 nan 0.000 0.532 145 K N 0.217 120.541 120.400 -0.127 0.000 2.469 145 K HA 0.159 4.846 4.320 0.612 0.000 0.204 145 K C 0.104 176.651 176.600 -0.088 0.000 1.047 145 K CA -0.077 56.158 56.287 -0.086 0.000 1.072 145 K CB 1.910 34.387 32.500 -0.038 0.000 0.863 145 K HN -0.037 nan 8.250 nan 0.000 0.530 146 V N -2.070 117.763 119.914 -0.136 0.000 2.864 146 V HA 0.333 4.820 4.120 0.612 0.000 0.314 146 V C 0.526 176.544 176.094 -0.127 0.000 1.073 146 V CA -0.894 61.348 62.300 -0.096 0.000 0.956 146 V CB 1.901 33.698 31.823 -0.042 0.000 1.023 146 V HN 0.028 nan 8.190 nan 0.000 0.435 147 N N 1.763 120.419 118.700 -0.073 0.000 2.512 147 N HA 0.039 5.146 4.740 0.612 0.000 0.183 147 N C 0.128 175.611 175.510 -0.044 0.000 1.073 147 N CA 1.211 54.223 53.050 -0.063 0.000 0.911 147 N CB -0.006 38.459 38.487 -0.036 0.000 0.964 147 N HN 0.919 nan 8.380 nan 0.000 0.447 148 K N -3.404 116.983 120.400 -0.021 0.000 2.991 148 K HA 0.101 4.789 4.320 0.612 0.000 0.309 148 K C -1.467 175.181 176.600 0.080 0.000 1.122 148 K CA -0.899 55.412 56.287 0.039 0.000 0.879 148 K CB 0.403 32.924 32.500 0.036 0.000 1.418 148 K HN -0.264 nan 8.250 nan 0.000 0.369 149 V N 1.599 121.592 119.914 0.132 0.000 2.740 149 V HA 0.388 4.875 4.120 0.612 0.000 0.303 149 V C 0.225 176.363 176.094 0.074 0.000 1.054 149 V CA 0.435 62.807 62.300 0.120 0.000 1.106 149 V CB 0.157 32.048 31.823 0.113 0.000 0.957 149 V HN 0.897 nan 8.190 nan 0.000 0.486 150 R N 2.507 123.047 120.500 0.068 0.000 2.716 150 R HA 0.740 5.447 4.340 0.612 0.000 0.271 150 R C -0.265 176.069 176.300 0.056 0.000 1.028 150 R CA -0.589 55.541 56.100 0.049 0.000 0.883 150 R CB 1.298 31.620 30.300 0.037 0.000 1.250 150 R HN 0.753 nan 8.270 nan 0.000 0.465 151 G N 0.725 109.551 108.800 0.043 0.000 2.531 151 G HA2 0.760 5.087 3.960 0.612 0.000 0.313 151 G HA3 0.760 5.087 3.960 0.612 0.000 0.313 151 G C -0.289 174.641 174.900 0.049 0.000 1.238 151 G CA -0.848 44.281 45.100 0.049 0.000 0.994 151 G HN 0.778 nan 8.290 nan 0.000 0.493 152 M N -1.551 118.082 119.600 0.056 0.000 2.949 152 M HA 0.504 5.351 4.480 0.612 0.000 0.270 152 M C -2.319 174.002 176.300 0.035 0.000 1.221 152 M CA -0.974 54.352 55.300 0.044 0.000 0.818 152 M CB 2.130 34.771 32.600 0.069 0.000 1.635 152 M HN 0.299 nan 8.290 nan 0.000 0.492 153 D N 1.097 121.504 120.400 0.010 0.000 2.575 153 D HA 0.714 5.721 4.640 0.612 0.000 0.236 153 D C -1.380 174.915 176.300 -0.008 0.000 1.075 153 D CA -0.333 53.660 54.000 -0.012 0.000 0.860 153 D CB 3.246 44.021 40.800 -0.042 0.000 1.475 153 D HN 0.542 nan 8.370 nan 0.000 0.474 154 I N 1.771 122.334 120.570 -0.012 0.000 2.439 154 I HA 0.190 4.727 4.170 0.612 0.000 0.285 154 I C -0.529 175.559 176.117 -0.049 0.000 1.021 154 I CA -0.834 60.473 61.300 0.011 0.000 1.091 154 I CB 2.155 40.237 38.000 0.137 0.000 1.242 154 I HN -0.054 nan 8.210 nan 0.000 0.439 155 V N 7.513 127.397 119.914 -0.050 0.000 2.370 155 V HA 0.395 4.882 4.120 0.612 0.000 0.279 155 V C 0.218 176.305 176.094 -0.013 0.000 1.029 155 V CA -0.394 61.870 62.300 -0.059 0.000 0.870 155 V CB 1.600 33.390 31.823 -0.055 0.000 0.984 155 V HN 0.471 nan 8.190 nan 0.000 0.451 156 I N 5.703 126.289 120.570 0.026 0.000 2.306 156 I HA 0.295 4.832 4.170 0.612 0.000 0.288 156 I C -0.272 175.883 176.117 0.063 0.000 1.036 156 I CA -0.480 60.859 61.300 0.064 0.000 1.221 156 I CB 1.469 39.553 38.000 0.140 0.000 1.385 156 I HN 0.286 nan 8.210 nan 0.000 0.472 157 V N 5.804 125.732 119.914 0.023 0.000 2.406 157 V HA 0.304 4.791 4.120 0.612 0.000 0.272 157 V C 0.659 176.763 176.094 0.016 0.000 1.043 157 V CA -0.243 62.072 62.300 0.025 0.000 0.915 157 V CB 1.272 33.094 31.823 -0.001 0.000 0.988 157 V HN 0.856 nan 8.190 nan 0.000 0.466 158 T N 0.489 115.069 114.554 0.044 0.000 2.927 158 T HA 0.377 5.094 4.350 0.612 0.000 0.286 158 T C 0.787 175.497 174.700 0.016 0.000 1.040 158 T CA 0.127 62.243 62.100 0.026 0.000 1.010 158 T CB 1.835 70.743 68.868 0.066 0.000 1.177 158 T HN 0.676 nan 8.240 nan 0.000 0.546 159 T N -1.509 113.044 114.554 -0.000 0.000 3.163 159 T HA 0.511 5.228 4.350 0.612 0.000 0.252 159 T C 0.859 175.549 174.700 -0.016 0.000 1.056 159 T CA -0.141 61.954 62.100 -0.009 0.000 0.947 159 T CB -0.608 68.248 68.868 -0.019 0.000 1.016 159 T HN 0.979 nan 8.240 nan 0.000 0.554 160 A N 1.529 124.348 122.820 -0.003 0.000 2.462 160 A HA 0.356 5.043 4.320 0.612 0.000 0.243 160 A C 1.062 178.636 177.584 -0.016 0.000 1.076 160 A CA -0.421 51.602 52.037 -0.023 0.000 0.773 160 A CB -0.122 18.869 19.000 -0.014 0.000 1.010 160 A HN 0.556 nan 8.150 nan 0.000 0.493 161 N N -0.431 118.250 118.700 -0.032 0.000 2.331 161 N HA -0.030 5.077 4.740 0.612 0.000 0.180 161 N C 0.535 176.032 175.510 -0.023 0.000 1.019 161 N CA 1.304 54.343 53.050 -0.018 0.000 0.881 161 N CB 0.098 38.576 38.487 -0.014 0.000 0.972 161 N HN 0.838 nan 8.380 nan 0.000 0.435 162 T N -2.992 111.529 114.554 -0.055 0.000 2.901 162 T HA 0.268 4.985 4.350 0.612 0.000 0.293 162 T C -0.006 174.644 174.700 -0.083 0.000 1.084 162 T CA -0.889 61.174 62.100 -0.062 0.000 1.008 162 T CB 2.008 70.822 68.868 -0.090 0.000 1.170 162 T HN -0.263 nan 8.240 nan 0.000 0.509 163 D N 0.676 121.014 120.400 -0.103 0.000 2.144 163 D HA -0.048 4.959 4.640 0.612 0.000 0.199 163 D C 1.763 177.803 176.300 -0.434 0.000 0.984 163 D CA 1.303 55.144 54.000 -0.264 0.000 0.834 163 D CB -0.078 40.542 40.800 -0.300 0.000 0.955 163 D HN 0.726 nan 8.370 nan 0.000 0.465 164 E N 0.764 120.804 120.200 -0.267 0.000 2.085 164 E HA -0.152 4.565 4.350 0.612 0.000 0.194 164 E C 1.994 178.533 176.600 -0.103 0.000 0.994 164 E CA 0.974 57.263 56.400 -0.184 0.000 0.801 164 E CB -0.094 29.577 29.700 -0.048 0.000 0.743 164 E HN 0.420 nan 8.360 nan 0.000 0.453 165 E N -0.103 119.967 120.200 -0.216 0.000 2.107 165 E HA -0.073 4.644 4.350 0.612 0.000 0.191 165 E C 2.013 178.577 176.600 -0.061 0.000 0.982 165 E CA 0.795 56.996 56.400 -0.332 0.000 0.809 165 E CB -0.092 29.299 29.700 -0.516 0.000 0.756 165 E HN 0.269 nan 8.360 nan 0.000 0.459 166 A N 1.491 124.285 122.820 -0.044 0.000 1.930 166 A HA -0.184 4.503 4.320 0.612 0.000 0.217 166 A C 2.088 179.777 177.584 0.175 0.000 1.175 166 A CA 1.349 53.455 52.037 0.114 0.000 0.627 166 A CB -0.390 18.755 19.000 0.242 0.000 0.815 166 A HN 0.065 nan 8.150 nan 0.000 0.443 167 R N -0.433 120.016 120.500 -0.085 0.000 2.081 167 R HA -0.193 4.514 4.340 0.612 0.000 0.235 167 R C 2.097 178.459 176.300 0.102 0.000 1.131 167 R CA 1.851 57.912 56.100 -0.065 0.000 0.960 167 R CB -0.195 29.766 30.300 -0.566 0.000 0.856 167 R HN 0.518 nan 8.270 nan 0.000 0.436 168 E N 0.546 120.816 120.200 0.116 0.000 2.072 168 E HA -0.181 4.536 4.350 0.612 0.000 0.191 168 E C 1.835 178.579 176.600 0.241 0.000 0.985 168 E CA 1.059 57.580 56.400 0.201 0.000 0.801 168 E CB -0.265 29.643 29.700 0.347 0.000 0.750 168 E HN 0.305 nan 8.360 nan 0.000 0.452 169 L N 0.200 121.570 121.223 0.245 0.000 2.012 169 L HA -0.126 4.581 4.340 0.612 0.000 0.210 169 L C 2.078 179.087 176.870 0.232 0.000 1.073 169 L CA 1.803 56.791 54.840 0.247 0.000 0.748 169 L CB -0.619 41.569 42.059 0.215 0.000 0.891 169 L HN 0.266 nan 8.230 nan 0.000 0.431 170 L N -0.421 120.952 121.223 0.251 0.000 2.056 170 L HA -0.143 4.564 4.340 0.612 0.000 0.207 170 L C 2.731 179.741 176.870 0.234 0.000 1.078 170 L CA 1.119 56.087 54.840 0.213 0.000 0.749 170 L CB -1.031 41.152 42.059 0.207 0.000 0.901 170 L HN 0.419 nan 8.230 nan 0.000 0.433 171 A N 0.191 123.257 122.820 0.409 0.000 1.902 171 A HA -0.157 4.531 4.320 0.612 0.000 0.217 171 A C 2.248 179.950 177.584 0.197 0.000 1.181 171 A CA 1.401 53.656 52.037 0.362 0.000 0.623 171 A CB -0.668 18.545 19.000 0.355 0.000 0.818 171 A HN 0.365 nan 8.150 nan 0.000 0.443 172 L N -0.861 120.473 121.223 0.184 0.000 2.141 172 L HA -0.088 4.619 4.340 0.612 0.000 0.209 172 L C 2.212 179.166 176.870 0.140 0.000 1.094 172 L CA 0.657 55.586 54.840 0.148 0.000 0.763 172 L CB -0.335 41.819 42.059 0.159 0.000 0.908 172 L HN 0.348 nan 8.230 nan 0.000 0.437 173 L N -0.682 120.631 121.223 0.151 0.000 2.478 173 L HA 0.033 4.740 4.340 0.612 0.000 0.223 173 L C 1.456 178.372 176.870 0.078 0.000 1.140 173 L CA 0.816 55.737 54.840 0.135 0.000 0.842 173 L CB -0.243 41.898 42.059 0.136 0.000 0.953 173 L HN 0.495 nan 8.230 nan 0.000 0.452 174 G N -0.614 108.221 108.800 0.058 0.000 2.175 174 G HA2 -0.265 4.062 3.960 0.612 0.000 0.182 174 G HA3 -0.265 4.062 3.960 0.612 0.000 0.182 174 G C 0.176 175.047 174.900 -0.049 0.000 1.003 174 G CA -0.098 45.014 45.100 0.021 0.000 0.666 174 G HN 0.118 nan 8.290 nan 0.000 0.506 175 M N 3.105 122.622 119.600 -0.137 0.000 2.327 175 M HA 0.354 5.201 4.480 0.612 0.000 0.353 175 M C -1.556 174.520 176.300 -0.374 0.000 1.539 175 M CA -2.235 52.838 55.300 -0.378 0.000 1.039 175 M CB 0.176 32.311 32.600 -0.775 0.000 1.967 175 M HN 0.052 nan 8.290 nan 0.000 0.459 176 P HA 0.026 nan 4.420 nan 0.000 0.235 176 P C -0.963 176.343 177.300 0.011 0.000 1.765 176 P CA 0.185 63.285 63.100 -0.000 0.000 1.034 176 P CB -1.004 30.813 31.700 0.195 0.000 1.984 177 F N 0.789 120.776 119.950 0.062 0.000 2.518 177 F HA 0.037 4.934 4.527 0.615 0.000 0.359 177 F C 1.735 177.538 175.800 0.004 0.000 1.118 177 F CA -0.314 57.712 58.000 0.043 0.000 1.287 177 F CB 0.431 39.453 39.000 0.038 0.000 1.132 177 F HN 0.144 nan 8.300 nan 0.000 0.587 178 Q N 3.289 123.215 119.800 0.209 0.000 2.428 178 Q HA 0.222 4.929 4.340 0.612 0.000 0.276 178 Q C -0.475 175.568 176.000 0.072 0.000 1.059 178 Q CA 0.305 56.145 55.803 0.062 0.000 0.923 178 Q CB 0.720 29.484 28.738 0.043 0.000 1.283 178 Q HN 0.570 nan 8.270 nan 0.000 0.447 179 K N 0.000 120.414 120.400 0.024 0.000 2.780 179 K HA 0.000 4.687 4.320 0.612 0.000 0.191 179 K CA 0.000 56.299 56.287 0.021 0.000 0.838 179 K CB 0.000 32.517 32.500 0.028 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543