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 3gmd_1_H DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLS KMGAHVVLTA RSEEGLQKVV DATA SEQUENCE SRCLELGAAS AHYIAGTMED MTFAEQFIVK AGKLMGGLDM LILNHITQTS DATA SEQUENCE LSLFHDDIHS VRRVMEVNFL SYVVMSTAAL PMLKQSNGSI AVISSLAGKV DATA SEQUENCE TYPMVAPYSA SKFALDGFFS TIRTELYITK VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVNAQA SPKEECALEI IKGTALRKSE VYYDKSPLTP ILLGNPGRKI DATA SEQUENCE MEFFSLRYYN KDMF 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 0.000 176.657 176.600 0.095 0.000 1.382 26 E CA 0.000 56.444 56.400 0.074 0.000 0.976 26 E CB 0.000 29.736 29.700 0.060 0.000 0.812 27 F N 2.240 122.186 119.950 -0.007 0.000 2.375 27 F HA 0.678 5.204 4.527 -0.001 0.000 0.333 27 F C -0.125 175.670 175.800 -0.008 0.000 1.104 27 F CA -0.030 57.965 58.000 -0.010 0.000 1.149 27 F CB 0.673 39.664 39.000 -0.016 0.000 1.190 27 F HN 0.375 nan 8.300 nan 0.000 0.533 28 R N 5.247 125.138 120.500 -1.014 0.000 2.673 28 R HA 0.278 4.617 4.340 -0.001 0.000 0.281 28 R C -2.291 173.365 176.300 -1.074 0.000 0.991 28 R CA -1.741 53.945 56.100 -0.691 0.000 0.896 28 R CB 1.616 31.702 30.300 -0.357 0.000 1.201 28 R HN 0.330 nan 8.270 nan 0.000 0.457 29 P HA -0.144 nan 4.420 nan 0.000 0.218 29 P C 0.233 177.441 177.300 -0.154 0.000 1.148 29 P CA 1.145 64.185 63.100 -0.099 0.000 0.822 29 P CB 0.353 32.093 31.700 0.067 0.000 0.784 30 E N -1.371 118.726 120.200 -0.172 0.000 2.455 30 E HA -0.103 4.247 4.350 -0.001 0.000 0.202 30 E C 1.722 178.235 176.600 -0.145 0.000 1.045 30 E CA 0.890 57.216 56.400 -0.123 0.000 0.872 30 E CB -0.924 28.714 29.700 -0.104 0.000 0.792 30 E HN 0.349 nan 8.360 nan 0.000 0.542 31 M N -0.735 118.715 119.600 -0.250 0.000 2.506 31 M HA 0.048 4.528 4.480 -0.001 0.000 0.260 31 M C 1.123 177.371 176.300 -0.086 0.000 1.104 31 M CA 0.860 56.033 55.300 -0.211 0.000 1.112 31 M CB 0.302 32.675 32.600 -0.378 0.000 1.401 31 M HN 0.126 nan 8.290 nan 0.000 0.473 32 L N -1.185 120.013 121.223 -0.041 0.000 2.731 32 L HA 0.180 4.520 4.340 -0.001 0.000 0.240 32 L C 0.985 177.865 176.870 0.016 0.000 1.120 32 L CA -0.149 54.714 54.840 0.038 0.000 0.913 32 L CB 0.024 42.156 42.059 0.123 0.000 1.213 32 L HN 0.238 nan 8.230 nan 0.000 0.515 33 Q N 1.320 121.111 119.800 -0.014 0.000 2.247 33 Q HA 0.107 4.447 4.340 -0.001 0.000 0.288 33 Q C 1.197 177.179 176.000 -0.030 0.000 1.079 33 Q CA 1.015 56.801 55.803 -0.028 0.000 0.932 33 Q CB 0.456 29.174 28.738 -0.035 0.000 1.133 33 Q HN 0.409 nan 8.270 nan 0.000 0.377 34 G N 3.326 112.079 108.800 -0.079 0.000 2.189 34 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.267 34 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.267 34 G C -0.101 174.868 174.900 0.115 0.000 0.975 34 G CA 0.251 45.311 45.100 -0.067 0.000 0.644 34 G HN 0.516 nan 8.290 nan 0.000 0.537 35 K N 0.400 120.849 120.400 0.082 0.000 2.168 35 K HA 0.400 4.719 4.320 -0.001 0.000 0.258 35 K C 0.565 177.272 176.600 0.177 0.000 1.010 35 K CA -0.222 56.134 56.287 0.116 0.000 0.929 35 K CB 0.571 33.111 32.500 0.067 0.000 0.998 35 K HN 0.158 nan 8.250 nan 0.000 0.479 36 K N 1.543 122.022 120.400 0.132 0.000 2.248 36 K HA 0.356 4.675 4.320 -0.001 0.000 0.281 36 K C -0.322 176.322 176.600 0.072 0.000 1.054 36 K CA -0.664 55.688 56.287 0.109 0.000 0.903 36 K CB 0.915 33.427 32.500 0.021 0.000 1.077 36 K HN 0.185 nan 8.250 nan 0.000 0.474 37 V N 4.498 124.465 119.914 0.089 0.000 2.709 37 V HA 0.488 4.608 4.120 -0.001 0.000 0.308 37 V C -0.009 176.128 176.094 0.072 0.000 1.062 37 V CA -0.933 61.409 62.300 0.070 0.000 0.901 37 V CB 2.073 33.945 31.823 0.082 0.000 1.003 37 V HN 0.602 nan 8.190 nan 0.000 0.425 38 I N 3.752 124.357 120.570 0.058 0.000 2.412 38 I HA 0.618 4.787 4.170 -0.001 0.000 0.296 38 I C -0.902 175.282 176.117 0.113 0.000 0.987 38 I CA -0.848 60.514 61.300 0.104 0.000 1.180 38 I CB 2.129 40.176 38.000 0.077 0.000 1.340 38 I HN 0.284 nan 8.210 nan 0.000 0.455 39 V N 4.096 124.099 119.914 0.148 0.000 2.482 39 V HA 0.293 4.413 4.120 -0.001 0.000 0.295 39 V C 0.116 176.259 176.094 0.081 0.000 1.026 39 V CA -0.646 61.709 62.300 0.091 0.000 0.856 39 V CB 1.876 33.738 31.823 0.065 0.000 1.001 39 V HN 0.864 nan 8.190 nan 0.000 0.424 40 T N 0.800 115.381 114.554 0.044 0.000 2.922 40 T HA 0.595 4.944 4.350 -0.001 0.000 0.285 40 T C 1.036 175.765 174.700 0.047 0.000 1.005 40 T CA 0.443 62.536 62.100 -0.012 0.000 1.061 40 T CB 1.492 70.348 68.868 -0.019 0.000 1.007 40 T HN 2.081 nan 8.240 nan 0.000 0.502 41 G N 0.809 109.631 108.800 0.036 0.000 2.176 41 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.252 41 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.252 41 G C 0.605 175.517 174.900 0.020 0.000 1.024 41 G CA -0.009 45.136 45.100 0.075 0.000 0.755 41 G HN 1.577 nan 8.290 nan 0.000 0.507 42 A N -0.094 122.724 122.820 -0.003 0.000 2.415 42 A HA 0.611 4.930 4.320 -0.001 0.000 0.248 42 A C 2.144 179.696 177.584 -0.055 0.000 1.299 42 A CA 1.501 53.522 52.037 -0.027 0.000 0.899 42 A CB -0.253 18.746 19.000 -0.001 0.000 0.997 42 A HN 1.538 nan 8.150 nan 0.000 0.506 43 S N 0.220 115.894 115.700 -0.043 0.000 2.439 43 S HA 0.093 4.563 4.470 -0.001 0.000 0.224 43 S C 0.802 175.362 174.600 -0.066 0.000 1.029 43 S CA 0.622 58.791 58.200 -0.051 0.000 0.946 43 S CB -0.183 62.993 63.200 -0.039 0.000 0.797 43 S HN 0.688 nan 8.310 nan 0.000 0.504 44 K N -0.976 119.388 120.400 -0.060 0.000 2.469 44 K HA 0.711 5.030 4.320 -0.001 0.000 0.268 44 K C 0.578 177.141 176.600 -0.062 0.000 1.027 44 K CA -0.713 55.536 56.287 -0.063 0.000 0.893 44 K CB 0.725 33.204 32.500 -0.034 0.000 1.460 44 K HN 0.349 nan 8.250 nan 0.000 0.449 45 G N 0.822 109.587 108.800 -0.057 0.000 2.528 45 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.262 45 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.262 45 G C 0.649 175.515 174.900 -0.056 0.000 1.200 45 G CA 0.153 45.230 45.100 -0.039 0.000 0.951 45 G HN 0.645 nan 8.290 nan 0.000 0.566 46 I N 2.210 122.762 120.570 -0.031 0.000 2.546 46 I HA 0.057 4.226 4.170 -0.001 0.000 0.255 46 I C 2.908 178.998 176.117 -0.046 0.000 1.163 46 I CA 1.501 62.782 61.300 -0.033 0.000 1.457 46 I CB -0.568 37.425 38.000 -0.012 0.000 1.092 46 I HN 0.619 nan 8.210 nan 0.000 0.434 47 G N 0.845 109.619 108.800 -0.043 0.000 2.394 47 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 47 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 47 G C 1.779 176.615 174.900 -0.107 0.000 1.165 47 G CA 0.453 45.526 45.100 -0.044 0.000 0.784 47 G HN 0.282 nan 8.290 nan 0.000 0.535 48 R N 0.223 120.612 120.500 -0.185 0.000 2.073 48 R HA -0.028 4.311 4.340 -0.001 0.000 0.229 48 R C 2.319 178.254 176.300 -0.610 0.000 1.120 48 R CA 1.295 57.156 56.100 -0.399 0.000 0.967 48 R CB -0.163 29.889 30.300 -0.414 0.000 0.862 48 R HN 0.154 nan 8.270 nan 0.000 0.436 49 E N 0.616 120.598 120.200 -0.364 0.000 2.118 49 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 49 E C 1.961 178.518 176.600 -0.072 0.000 0.992 49 E CA 1.399 57.659 56.400 -0.233 0.000 0.804 49 E CB -0.170 29.490 29.700 -0.067 0.000 0.741 49 E HN 0.500 nan 8.360 nan 0.000 0.458 50 M N -0.191 119.391 119.600 -0.029 0.000 2.319 50 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 50 M C 2.286 178.617 176.300 0.051 0.000 1.068 50 M CA 1.035 56.367 55.300 0.054 0.000 1.118 50 M CB -0.246 32.362 32.600 0.012 0.000 1.395 50 M HN 0.040 nan 8.290 nan 0.000 0.435 51 A N 0.052 122.854 122.820 -0.030 0.000 1.873 51 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 51 A C 1.806 179.491 177.584 0.169 0.000 1.186 51 A CA 1.318 53.377 52.037 0.038 0.000 0.616 51 A CB -0.885 18.101 19.000 -0.024 0.000 0.823 51 A HN 0.371 nan 8.150 nan 0.000 0.442 52 Y N 0.209 120.489 120.300 -0.033 0.000 2.097 52 Y HA -0.219 4.330 4.550 -0.001 0.000 0.282 52 Y C 2.680 178.539 175.900 -0.069 0.000 1.152 52 Y CA 1.127 59.175 58.100 -0.087 0.000 1.136 52 Y CB -1.399 36.951 38.460 -0.183 0.000 0.975 52 Y HN 0.462 nan 8.280 nan 0.000 0.498 53 H N -0.200 118.972 119.070 0.169 0.000 2.352 53 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 53 H C 2.408 177.783 175.328 0.078 0.000 1.097 53 H CA 1.697 57.797 56.048 0.087 0.000 1.311 53 H CB -0.586 29.195 29.762 0.032 0.000 1.377 53 H HN 0.305 nan 8.280 nan 0.000 0.504 54 L N -0.273 121.071 121.223 0.202 0.000 2.141 54 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 54 L C 2.695 179.629 176.870 0.107 0.000 1.094 54 L CA 0.721 55.645 54.840 0.139 0.000 0.763 54 L CB -0.328 41.800 42.059 0.115 0.000 0.908 54 L HN 0.083 nan 8.230 nan 0.000 0.437 55 S N -0.139 115.627 115.700 0.110 0.000 2.368 55 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 55 S C 1.915 176.540 174.600 0.042 0.000 1.030 55 S CA 1.237 59.478 58.200 0.068 0.000 0.999 55 S CB -0.052 63.191 63.200 0.073 0.000 0.844 55 S HN 0.376 nan 8.310 nan 0.000 0.459 56 K N 0.628 121.063 120.400 0.059 0.000 2.283 56 K HA 0.071 4.391 4.320 -0.001 0.000 0.202 56 K C 1.575 178.208 176.600 0.056 0.000 1.048 56 K CA 0.885 57.200 56.287 0.047 0.000 0.948 56 K CB -0.179 32.362 32.500 0.067 0.000 0.742 56 K HN 0.422 nan 8.250 nan 0.000 0.458 57 M N -0.348 119.297 119.600 0.075 0.000 2.561 57 M HA 0.106 4.586 4.480 -0.001 0.000 0.238 57 M C 0.610 176.921 176.300 0.019 0.000 1.131 57 M CA 0.402 55.742 55.300 0.065 0.000 1.046 57 M CB 0.610 33.277 32.600 0.111 0.000 1.532 57 M HN 0.312 nan 8.290 nan 0.000 0.497 58 G N 1.689 110.488 108.800 -0.001 0.000 2.212 58 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.255 58 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.255 58 G C -0.005 174.831 174.900 -0.106 0.000 1.062 58 G CA 0.081 45.150 45.100 -0.053 0.000 0.815 58 G HN 0.665 nan 8.290 nan 0.000 0.497 59 A N 0.138 122.918 122.820 -0.066 0.000 2.271 59 A HA 0.754 5.073 4.320 -0.001 0.000 0.288 59 A C 0.441 177.941 177.584 -0.140 0.000 1.094 59 A CA -0.596 51.395 52.037 -0.076 0.000 0.828 59 A CB 0.487 19.506 19.000 0.031 0.000 1.091 59 A HN 0.493 nan 8.150 nan 0.000 0.493 60 H N -0.034 119.070 119.070 0.056 0.000 2.610 60 H HA 0.415 4.970 4.556 -0.001 0.000 0.336 60 H C -0.057 175.321 175.328 0.084 0.000 1.087 60 H CA 0.231 56.323 56.048 0.072 0.000 1.405 60 H CB 1.097 30.896 29.762 0.063 0.000 1.460 60 H HN 0.576 nan 8.280 nan 0.000 0.538 61 V N 0.807 120.856 119.914 0.226 0.000 2.823 61 V HA 0.634 4.754 4.120 -0.001 0.000 0.312 61 V C -0.521 175.709 176.094 0.227 0.000 1.072 61 V CA -0.820 61.592 62.300 0.187 0.000 0.937 61 V CB 1.970 33.884 31.823 0.152 0.000 1.013 61 V HN 0.405 nan 8.190 nan 0.000 0.430 62 V N 5.337 125.366 119.914 0.193 0.000 2.531 62 V HA 0.570 4.689 4.120 -0.001 0.000 0.301 62 V C -0.108 176.152 176.094 0.277 0.000 1.034 62 V CA -0.369 62.070 62.300 0.231 0.000 0.865 62 V CB 1.385 33.282 31.823 0.123 0.000 0.995 62 V HN 0.898 nan 8.190 nan 0.000 0.424 63 L N 2.993 124.387 121.223 0.286 0.000 2.335 63 L HA 0.936 5.275 4.340 -0.001 0.000 0.268 63 L C 0.064 177.054 176.870 0.200 0.000 1.016 63 L CA -0.456 54.519 54.840 0.224 0.000 0.805 63 L CB 2.205 44.366 42.059 0.169 0.000 1.311 63 L HN 0.711 nan 8.230 nan 0.000 0.456 64 T N -0.447 114.137 114.554 0.049 0.000 2.977 64 T HA 0.737 5.086 4.350 -0.001 0.000 0.345 64 T C -1.619 173.023 174.700 -0.096 0.000 1.562 64 T CA 0.231 62.287 62.100 -0.074 0.000 1.090 64 T CB 1.672 70.244 68.868 -0.493 0.000 1.383 64 T HN 1.030 nan 8.240 nan 0.000 0.484 65 A N 2.944 125.711 122.820 -0.088 0.000 2.552 65 A HA 0.698 5.018 4.320 -0.001 0.000 0.308 65 A C 0.416 177.925 177.584 -0.125 0.000 1.114 65 A CA -0.459 51.518 52.037 -0.099 0.000 0.610 65 A CB 0.376 19.346 19.000 -0.050 0.000 1.402 65 A HN 0.765 nan 8.150 nan 0.000 0.563 66 R N 0.034 120.467 120.500 -0.113 0.000 2.080 66 R HA 0.115 4.454 4.340 -0.001 0.000 0.222 66 R C 0.812 177.063 176.300 -0.082 0.000 1.107 66 R CA 1.185 57.209 56.100 -0.127 0.000 0.980 66 R CB -0.084 30.153 30.300 -0.105 0.000 0.879 66 R HN 0.531 nan 8.270 nan 0.000 0.439 67 S N 1.112 116.775 115.700 -0.060 0.000 2.430 67 S HA 0.017 4.487 4.470 -0.001 0.000 0.282 67 S C 0.773 175.336 174.600 -0.061 0.000 1.186 67 S CA -0.324 57.844 58.200 -0.054 0.000 1.060 67 S CB 0.572 63.743 63.200 -0.049 0.000 0.966 67 S HN 0.188 nan 8.310 nan 0.000 0.501 68 E N 3.709 123.876 120.200 -0.055 0.000 2.047 68 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 68 E C 1.653 178.135 176.600 -0.198 0.000 0.987 68 E CA 1.306 57.655 56.400 -0.084 0.000 0.799 68 E CB -0.040 29.658 29.700 -0.004 0.000 0.752 68 E HN 0.779 nan 8.360 nan 0.000 0.449 69 E N 0.306 120.430 120.200 -0.126 0.000 2.118 69 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 69 E C 2.169 178.685 176.600 -0.139 0.000 0.992 69 E CA 1.003 57.325 56.400 -0.129 0.000 0.804 69 E CB -0.221 29.435 29.700 -0.073 0.000 0.741 69 E HN 0.326 nan 8.360 nan 0.000 0.458 70 G N 0.619 109.354 108.800 -0.109 0.000 2.422 70 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 70 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 70 G C 1.505 176.345 174.900 -0.100 0.000 1.140 70 G CA 0.298 45.347 45.100 -0.084 0.000 0.775 70 G HN 0.085 nan 8.290 nan 0.000 0.545 71 L N -0.530 120.600 121.223 -0.155 0.000 2.179 71 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 71 L C 3.030 179.722 176.870 -0.297 0.000 1.096 71 L CA 0.656 55.399 54.840 -0.161 0.000 0.779 71 L CB -0.319 41.680 42.059 -0.100 0.000 0.922 71 L HN 0.200 nan 8.230 nan 0.000 0.443 72 Q N 0.168 119.660 119.800 -0.514 0.000 2.084 72 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 72 Q C 2.195 178.101 176.000 -0.156 0.000 0.978 72 Q CA 1.537 57.074 55.803 -0.443 0.000 0.844 72 Q CB 0.010 28.513 28.738 -0.392 0.000 0.898 72 Q HN 0.386 nan 8.270 nan 0.000 0.426 73 K N -0.232 120.102 120.400 -0.111 0.000 2.097 73 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 73 K C 2.034 178.651 176.600 0.027 0.000 1.049 73 K CA 1.263 57.530 56.287 -0.033 0.000 0.933 73 K CB 0.013 32.499 32.500 -0.022 0.000 0.717 73 K HN 0.053 nan 8.250 nan 0.000 0.442 74 V N 0.864 120.800 119.914 0.036 0.000 2.379 74 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 74 V C 2.258 178.441 176.094 0.148 0.000 1.044 74 V CA 1.194 63.577 62.300 0.139 0.000 1.036 74 V CB -0.151 31.712 31.823 0.066 0.000 0.664 74 V HN 0.053 nan 8.190 nan 0.000 0.453 75 V N -0.231 119.735 119.914 0.088 0.000 2.255 75 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 75 V C 2.697 178.833 176.094 0.070 0.000 1.051 75 V CA 2.530 64.895 62.300 0.108 0.000 1.018 75 V CB -0.777 31.145 31.823 0.165 0.000 0.641 75 V HN 0.619 nan 8.190 nan 0.000 0.445 76 S N -0.415 115.310 115.700 0.042 0.000 2.370 76 S HA -0.276 4.193 4.470 -0.001 0.000 0.226 76 S C 2.194 176.791 174.600 -0.005 0.000 1.033 76 S CA 1.976 60.185 58.200 0.015 0.000 1.011 76 S CB -0.328 62.874 63.200 0.003 0.000 0.852 76 S HN 0.478 nan 8.310 nan 0.000 0.457 77 R N 1.060 121.560 120.500 -0.000 0.000 2.073 77 R HA 0.021 4.360 4.340 -0.001 0.000 0.234 77 R C 2.425 178.667 176.300 -0.098 0.000 1.134 77 R CA 2.121 58.173 56.100 -0.080 0.000 0.952 77 R CB -1.673 28.567 30.300 -0.101 0.000 0.850 77 R HN 0.547 nan 8.270 nan 0.000 0.433 78 C N 0.207 119.520 119.300 0.023 0.000 2.398 78 C HA -0.082 4.378 4.460 -0.001 0.000 0.276 78 C C 2.711 177.702 174.990 0.000 0.000 1.222 78 C CA 0.971 60.019 59.018 0.050 0.000 1.746 78 C CB -1.168 26.646 27.740 0.124 0.000 2.039 78 C HN 0.505 nan 8.230 nan 0.000 0.470 79 L N 0.333 121.556 121.223 -0.000 0.000 2.079 79 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 79 L C 2.622 179.474 176.870 -0.030 0.000 1.081 79 L CA 1.616 56.448 54.840 -0.013 0.000 0.752 79 L CB -0.749 41.303 42.059 -0.012 0.000 0.896 79 L HN 0.498 nan 8.230 nan 0.000 0.433 80 E N -0.047 120.125 120.200 -0.047 0.000 2.150 80 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 80 E C 2.224 178.783 176.600 -0.069 0.000 0.985 80 E CA 0.858 57.222 56.400 -0.059 0.000 0.814 80 E CB -0.021 29.633 29.700 -0.076 0.000 0.752 80 E HN 0.498 nan 8.360 nan 0.000 0.466 81 L N -0.874 120.299 121.223 -0.084 0.000 2.418 81 L HA 0.070 4.409 4.340 -0.001 0.000 0.218 81 L C 1.461 178.305 176.870 -0.044 0.000 1.125 81 L CA 0.687 55.476 54.840 -0.084 0.000 0.835 81 L CB 0.308 42.294 42.059 -0.122 0.000 0.953 81 L HN 0.323 nan 8.230 nan 0.000 0.454 82 G N -0.984 107.797 108.800 -0.032 0.000 2.234 82 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.153 82 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.153 82 G C 0.320 175.205 174.900 -0.025 0.000 1.013 82 G CA -0.302 44.783 45.100 -0.025 0.000 0.712 82 G HN 0.343 nan 8.290 nan 0.000 0.491 83 A N 0.600 123.411 122.820 -0.016 0.000 2.567 83 A HA 0.637 4.956 4.320 -0.001 0.000 0.240 83 A C 1.837 179.394 177.584 -0.045 0.000 1.053 83 A CA 1.261 53.288 52.037 -0.017 0.000 0.755 83 A CB 0.381 19.393 19.000 0.019 0.000 0.978 83 A HN 1.795 nan 8.150 nan 0.000 0.507 84 A N 2.415 125.160 122.820 -0.124 0.000 1.972 84 A HA 0.295 4.614 4.320 -0.001 0.000 0.219 84 A C 1.178 178.768 177.584 0.009 0.000 1.169 84 A CA 1.757 53.690 52.037 -0.172 0.000 0.635 84 A CB -0.534 18.095 19.000 -0.619 0.000 0.810 84 A HN 2.340 nan 8.150 nan 0.000 0.446 85 S N -3.637 112.113 115.700 0.083 0.000 2.608 85 S HA 0.619 5.088 4.470 -0.001 0.000 0.285 85 S C -0.938 173.727 174.600 0.109 0.000 1.108 85 S CA -0.132 58.151 58.200 0.139 0.000 0.858 85 S CB 0.681 64.086 63.200 0.341 0.000 1.077 85 S HN 1.695 nan 8.310 nan 0.000 0.450 86 A N 1.741 124.509 122.820 -0.086 0.000 2.422 86 A HA 0.905 5.225 4.320 -0.001 0.000 0.302 86 A C -1.380 176.032 177.584 -0.287 0.000 1.041 86 A CA -0.639 51.378 52.037 -0.034 0.000 0.708 86 A CB 1.064 20.076 19.000 0.019 0.000 1.257 86 A HN 1.018 nan 8.150 nan 0.000 0.414 87 H N -0.119 119.027 119.070 0.127 0.000 2.894 87 H HA 0.550 5.106 4.556 -0.001 0.000 0.367 87 H C -1.251 174.183 175.328 0.176 0.000 1.144 87 H CA -0.371 55.735 56.048 0.097 0.000 1.180 87 H CB 1.517 31.292 29.762 0.022 0.000 1.758 87 H HN 0.758 nan 8.280 nan 0.000 0.541 88 Y N 0.341 120.764 120.300 0.206 0.000 2.446 88 Y HA 0.792 5.342 4.550 -0.001 0.000 0.338 88 Y C -1.158 174.859 175.900 0.195 0.000 1.055 88 Y CA -1.341 56.863 58.100 0.174 0.000 1.101 88 Y CB 1.074 39.599 38.460 0.107 0.000 1.221 88 Y HN 0.469 nan 8.280 nan 0.000 0.460 89 I N 3.511 124.261 120.570 0.300 0.000 2.500 89 I HA 0.630 4.799 4.170 -0.001 0.000 0.286 89 I C -0.554 175.762 176.117 0.332 0.000 1.063 89 I CA -1.110 60.358 61.300 0.281 0.000 1.062 89 I CB 1.852 40.080 38.000 0.381 0.000 1.223 89 I HN 0.954 nan 8.210 nan 0.000 0.435 90 A N 4.475 127.468 122.820 0.288 0.000 2.293 90 A HA 0.988 5.308 4.320 -0.001 0.000 0.302 90 A C 0.199 177.690 177.584 -0.154 0.000 1.119 90 A CA -0.040 52.062 52.037 0.109 0.000 0.823 90 A CB 1.114 20.173 19.000 0.098 0.000 1.097 90 A HN 0.991 nan 8.150 nan 0.000 0.491 91 G N -1.015 107.456 108.800 -0.547 0.000 2.339 91 G HA2 0.468 4.428 3.960 -0.001 0.000 0.302 91 G HA3 0.468 4.428 3.960 -0.001 0.000 0.302 91 G C -0.723 173.566 174.900 -1.018 0.000 1.425 91 G CA 0.055 44.412 45.100 -1.239 0.000 0.899 91 G HN 1.137 nan 8.290 nan 0.000 0.619 92 T N 0.706 114.793 114.554 -0.779 0.000 2.829 92 T HA 0.478 4.827 4.350 -0.001 0.000 0.282 92 T C 1.464 176.038 174.700 -0.211 0.000 0.990 92 T CA -0.612 61.269 62.100 -0.366 0.000 1.028 92 T CB 0.691 69.446 68.868 -0.189 0.000 0.951 92 T HN 0.378 nan 8.240 nan 0.000 0.460 93 M N 3.143 122.687 119.600 -0.092 0.000 2.628 93 M HA 0.114 4.593 4.480 -0.001 0.000 0.232 93 M C 1.666 178.043 176.300 0.127 0.000 1.128 93 M CA 0.495 55.823 55.300 0.046 0.000 1.040 93 M CB -0.918 31.619 32.600 -0.105 0.000 1.608 93 M HN 0.772 nan 8.290 nan 0.000 0.507 94 E N 0.995 121.244 120.200 0.081 0.000 2.418 94 E HA -0.124 4.225 4.350 -0.001 0.000 0.197 94 E C 0.014 176.667 176.600 0.088 0.000 1.026 94 E CA 0.476 56.930 56.400 0.090 0.000 0.862 94 E CB 0.302 30.038 29.700 0.060 0.000 0.799 94 E HN 0.183 nan 8.360 nan 0.000 0.518 95 D N -0.094 120.364 120.400 0.097 0.000 2.392 95 D HA 0.046 4.686 4.640 -0.001 0.000 0.228 95 D C 0.711 177.104 176.300 0.154 0.000 1.074 95 D CA -0.339 53.731 54.000 0.118 0.000 0.838 95 D CB 0.973 41.846 40.800 0.122 0.000 1.067 95 D HN -0.029 nan 8.370 nan 0.000 0.511 96 M N 2.283 121.950 119.600 0.113 0.000 2.549 96 M HA -0.053 4.427 4.480 -0.001 0.000 0.260 96 M C 1.470 177.822 176.300 0.087 0.000 1.076 96 M CA 0.715 56.072 55.300 0.095 0.000 1.090 96 M CB -0.922 31.718 32.600 0.066 0.000 1.418 96 M HN 0.313 nan 8.290 nan 0.000 0.486 97 T N 0.160 114.775 114.554 0.102 0.000 2.814 97 T HA -0.045 4.305 4.350 -0.001 0.000 0.254 97 T C 1.533 176.292 174.700 0.098 0.000 1.037 97 T CA 0.710 62.861 62.100 0.085 0.000 1.143 97 T CB -0.358 68.563 68.868 0.088 0.000 0.866 97 T HN 0.287 nan 8.240 nan 0.000 0.431 98 F N 2.648 122.620 119.950 0.037 0.000 2.091 98 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 98 F C 2.464 178.314 175.800 0.082 0.000 1.103 98 F CA 1.264 59.291 58.000 0.046 0.000 1.228 98 F CB -0.738 38.269 39.000 0.013 0.000 0.984 98 F HN 0.144 nan 8.300 nan 0.000 0.477 99 A N -0.219 122.646 122.820 0.075 0.000 1.892 99 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 99 A C 2.228 179.805 177.584 -0.011 0.000 1.188 99 A CA 2.083 54.140 52.037 0.033 0.000 0.631 99 A CB -1.135 17.935 19.000 0.116 0.000 0.822 99 A HN 0.618 nan 8.150 nan 0.000 0.447 100 E N -0.601 119.589 120.200 -0.017 0.000 2.072 100 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 100 E C 2.204 178.751 176.600 -0.088 0.000 0.985 100 E CA 1.236 57.616 56.400 -0.032 0.000 0.801 100 E CB -0.141 29.552 29.700 -0.011 0.000 0.750 100 E HN 0.767 nan 8.360 nan 0.000 0.452 101 Q N -0.466 119.264 119.800 -0.118 0.000 2.172 101 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 101 Q C 2.012 177.882 176.000 -0.216 0.000 0.964 101 Q CA 1.064 56.780 55.803 -0.143 0.000 0.855 101 Q CB -0.208 28.468 28.738 -0.103 0.000 0.918 101 Q HN 0.320 nan 8.270 nan 0.000 0.444 102 F N 1.931 121.574 119.950 -0.511 0.000 2.065 102 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 102 F C 1.821 177.461 175.800 -0.267 0.000 1.112 102 F CA 1.298 58.992 58.000 -0.509 0.000 1.212 102 F CB -0.208 38.339 39.000 -0.754 0.000 0.975 102 F HN -0.043 nan 8.300 nan 0.000 0.476 103 I N 0.134 120.396 120.570 -0.513 0.000 2.226 103 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 103 I C 2.600 178.485 176.117 -0.387 0.000 1.100 103 I CA 1.099 62.079 61.300 -0.534 0.000 1.374 103 I CB -1.698 36.172 38.000 -0.217 0.000 1.057 103 I HN 0.088 nan 8.210 nan 0.000 0.413 104 V N 1.386 121.144 119.914 -0.260 0.000 2.324 104 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 104 V C 2.627 178.587 176.094 -0.223 0.000 1.060 104 V CA 2.242 64.425 62.300 -0.194 0.000 1.042 104 V CB -0.764 30.977 31.823 -0.137 0.000 0.650 104 V HN 0.354 nan 8.190 nan 0.000 0.450 105 K N 0.800 121.039 120.400 -0.268 0.000 2.116 105 K HA 0.048 4.368 4.320 -0.001 0.000 0.203 105 K C 2.035 178.456 176.600 -0.298 0.000 1.052 105 K CA 1.532 57.676 56.287 -0.238 0.000 0.952 105 K CB -0.597 31.787 32.500 -0.192 0.000 0.729 105 K HN 0.341 nan 8.250 nan 0.000 0.446 106 A N 0.332 122.881 122.820 -0.452 0.000 1.933 106 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 106 A C 2.405 179.804 177.584 -0.309 0.000 1.175 106 A CA 1.775 53.548 52.037 -0.439 0.000 0.628 106 A CB -1.395 17.180 19.000 -0.708 0.000 0.814 106 A HN 0.484 nan 8.150 nan 0.000 0.444 107 G N -0.334 108.296 108.800 -0.284 0.000 2.422 107 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 107 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 107 G C 1.686 176.479 174.900 -0.179 0.000 1.146 107 G CA 1.122 46.102 45.100 -0.200 0.000 0.769 107 G HN 0.574 nan 8.290 nan 0.000 0.547 108 K N -0.135 120.154 120.400 -0.186 0.000 2.025 108 K HA 0.088 4.407 4.320 -0.001 0.000 0.207 108 K C 2.524 179.010 176.600 -0.189 0.000 1.049 108 K CA 0.773 56.962 56.287 -0.163 0.000 0.933 108 K CB -0.344 32.067 32.500 -0.148 0.000 0.714 108 K HN 0.258 nan 8.250 nan 0.000 0.438 109 L N 0.388 121.460 121.223 -0.251 0.000 2.079 109 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 109 L C 2.354 179.040 176.870 -0.307 0.000 1.081 109 L CA 1.313 55.941 54.840 -0.353 0.000 0.752 109 L CB -0.275 41.449 42.059 -0.560 0.000 0.896 109 L HN 0.262 nan 8.230 nan 0.000 0.433 110 M N -1.368 118.084 119.600 -0.246 0.000 2.414 110 M HA 0.216 4.696 4.480 -0.001 0.000 0.251 110 M C 1.092 177.271 176.300 -0.203 0.000 1.116 110 M CA 0.534 55.698 55.300 -0.226 0.000 1.056 110 M CB 0.589 33.087 32.600 -0.171 0.000 1.388 110 M HN 0.321 nan 8.290 nan 0.000 0.487 111 G N 2.018 110.720 108.800 -0.163 0.000 2.298 111 G HA2 0.006 3.965 3.960 -0.001 0.000 0.287 111 G HA3 0.006 3.965 3.960 -0.001 0.000 0.287 111 G C 0.256 175.092 174.900 -0.107 0.000 1.075 111 G CA 0.125 45.150 45.100 -0.126 0.000 0.960 111 G HN 0.875 nan 8.290 nan 0.000 0.502 112 G N -1.919 106.817 108.800 -0.106 0.000 2.347 112 G HA2 0.500 4.460 3.960 -0.001 0.000 0.477 112 G HA3 0.500 4.460 3.960 -0.001 0.000 0.477 112 G C -1.410 173.443 174.900 -0.078 0.000 1.349 112 G CA -0.121 44.930 45.100 -0.081 0.000 1.000 112 G HN 1.716 nan 8.290 nan 0.000 0.605 113 L N 0.070 121.260 121.223 -0.055 0.000 2.470 113 L HA 0.757 5.097 4.340 -0.001 0.000 0.268 113 L C -0.122 176.737 176.870 -0.017 0.000 0.964 113 L CA -0.523 54.291 54.840 -0.042 0.000 0.839 113 L CB 2.032 44.056 42.059 -0.059 0.000 1.276 113 L HN 0.631 nan 8.230 nan 0.000 0.403 114 D N 3.518 123.920 120.400 0.002 0.000 2.431 114 D HA 0.205 4.844 4.640 -0.001 0.000 0.227 114 D C -0.041 176.267 176.300 0.015 0.000 1.030 114 D CA 0.711 54.719 54.000 0.013 0.000 0.897 114 D CB 0.796 41.614 40.800 0.030 0.000 1.058 114 D HN 0.455 nan 8.370 nan 0.000 0.500 115 M N 1.009 120.619 119.600 0.016 0.000 2.433 115 M HA 0.350 4.829 4.480 -0.001 0.000 0.290 115 M C -2.230 174.073 176.300 0.005 0.000 1.173 115 M CA -0.801 54.507 55.300 0.014 0.000 0.905 115 M CB 2.761 35.378 32.600 0.028 0.000 1.692 115 M HN -0.183 nan 8.290 nan 0.000 0.462 116 L N 5.908 127.126 121.223 -0.009 0.000 2.349 116 L HA 0.637 4.976 4.340 -0.001 0.000 0.278 116 L C -1.710 175.136 176.870 -0.041 0.000 0.996 116 L CA -0.118 54.712 54.840 -0.018 0.000 0.825 116 L CB 1.584 43.627 42.059 -0.027 0.000 1.243 116 L HN 0.701 nan 8.230 nan 0.000 0.412 117 I N 6.651 127.204 120.570 -0.028 0.000 2.371 117 I HA 0.273 4.443 4.170 -0.001 0.000 0.282 117 I C -0.620 175.444 176.117 -0.089 0.000 1.031 117 I CA -0.371 60.898 61.300 -0.052 0.000 1.180 117 I CB 0.948 38.938 38.000 -0.018 0.000 1.336 117 I HN 0.426 nan 8.210 nan 0.000 0.467 118 L N 6.240 127.344 121.223 -0.198 0.000 2.334 118 L HA 0.255 4.594 4.340 -0.001 0.000 0.286 118 L C 0.726 177.467 176.870 -0.214 0.000 1.108 118 L CA 0.106 54.684 54.840 -0.436 0.000 0.875 118 L CB 0.096 41.605 42.059 -0.918 0.000 1.246 118 L HN 0.621 nan 8.230 nan 0.000 0.439 119 N N 0.778 119.457 118.700 -0.035 0.000 2.297 119 N HA -0.057 4.683 4.740 -0.001 0.000 0.208 119 N C 0.734 176.337 175.510 0.154 0.000 1.176 119 N CA -0.319 52.782 53.050 0.084 0.000 0.882 119 N CB 0.469 38.983 38.487 0.045 0.000 1.134 119 N HN 0.614 nan 8.380 nan 0.000 0.489 120 H N 1.195 120.336 119.070 0.118 0.000 2.757 120 H HA 0.271 4.827 4.556 -0.001 0.000 0.370 120 H C 0.258 175.730 175.328 0.241 0.000 1.172 120 H CA 0.356 56.488 56.048 0.141 0.000 1.426 120 H CB 0.602 30.415 29.762 0.085 0.000 1.438 120 H HN 0.268 nan 8.280 nan 0.000 0.612 121 I N -1.559 119.057 120.570 0.076 0.000 3.102 121 I HA 0.358 4.527 4.170 -0.001 0.000 0.310 121 I C -0.259 175.949 176.117 0.151 0.000 1.246 121 I CA -1.202 60.120 61.300 0.036 0.000 0.979 121 I CB 2.267 40.328 38.000 0.102 0.000 1.267 121 I HN 0.576 nan 8.210 nan 0.000 0.451 122 T N 0.822 115.457 114.554 0.135 0.000 2.874 122 T HA 0.224 4.573 4.350 -0.001 0.000 0.281 122 T C -0.221 174.537 174.700 0.098 0.000 0.994 122 T CA -0.052 62.124 62.100 0.127 0.000 1.015 122 T CB 1.090 70.029 68.868 0.118 0.000 1.028 122 T HN 0.721 nan 8.240 nan 0.000 0.523 123 Q N 1.780 121.622 119.800 0.071 0.000 2.311 123 Q HA 0.357 4.697 4.340 -0.001 0.000 0.272 123 Q C -0.299 175.723 176.000 0.038 0.000 1.012 123 Q CA 0.224 56.054 55.803 0.044 0.000 0.891 123 Q CB 0.374 29.130 28.738 0.029 0.000 1.201 123 Q HN 0.807 nan 8.270 nan 0.000 0.391 124 T N 0.160 114.719 114.554 0.009 0.000 2.896 124 T HA 0.823 5.172 4.350 -0.001 0.000 0.297 124 T C -0.506 174.165 174.700 -0.049 0.000 1.108 124 T CA -0.936 61.157 62.100 -0.012 0.000 1.004 124 T CB 1.860 70.712 68.868 -0.027 0.000 1.159 124 T HN 0.404 nan 8.240 nan 0.000 0.499 125 S N 0.157 115.834 115.700 -0.038 0.000 2.709 125 S HA 0.717 5.187 4.470 -0.001 0.000 0.302 125 S C -1.058 173.516 174.600 -0.044 0.000 1.127 125 S CA -0.841 57.331 58.200 -0.045 0.000 0.905 125 S CB 0.910 64.096 63.200 -0.023 0.000 1.151 125 S HN 0.632 nan 8.310 nan 0.000 0.510 126 L N 2.587 123.786 121.223 -0.040 0.000 2.290 126 L HA 0.602 4.941 4.340 -0.001 0.000 0.284 126 L C 0.072 176.944 176.870 0.003 0.000 1.078 126 L CA 0.399 55.227 54.840 -0.020 0.000 0.815 126 L CB 0.762 42.806 42.059 -0.025 0.000 1.162 126 L HN 0.779 nan 8.230 nan 0.000 0.435 127 S N 2.532 118.248 115.700 0.028 0.000 2.560 127 S HA 0.533 5.002 4.470 -0.001 0.000 0.283 127 S C -0.771 173.870 174.600 0.069 0.000 1.141 127 S CA -1.108 57.112 58.200 0.032 0.000 0.902 127 S CB 0.295 63.504 63.200 0.015 0.000 1.104 127 S HN 0.392 nan 8.310 nan 0.000 0.454 128 L N 2.575 123.837 121.223 0.065 0.000 2.559 128 L HA 0.151 4.491 4.340 -0.001 0.000 0.282 128 L C 0.435 177.393 176.870 0.146 0.000 1.232 128 L CA -0.149 54.755 54.840 0.106 0.000 0.885 128 L CB -0.062 42.043 42.059 0.076 0.000 1.131 128 L HN 0.777 nan 8.230 nan 0.000 0.498 129 F N 4.395 124.385 119.950 0.067 0.000 2.541 129 F HA 0.102 4.628 4.527 -0.001 0.000 0.378 129 F C 0.290 176.168 175.800 0.129 0.000 1.068 129 F CA 0.351 58.394 58.000 0.073 0.000 1.199 129 F CB -0.079 38.943 39.000 0.037 0.000 1.091 129 F HN 0.361 nan 8.300 nan 0.000 0.555 130 H N 5.461 124.157 119.070 -0.623 0.000 3.224 130 H HA 0.117 4.672 4.556 -0.001 0.000 0.331 130 H C -0.854 174.179 175.328 -0.490 0.000 1.002 130 H CA -0.645 55.156 56.048 -0.412 0.000 1.473 130 H CB 0.863 30.522 29.762 -0.171 0.000 1.830 130 H HN 0.692 nan 8.280 nan 0.000 0.485 131 D N 4.128 124.099 120.400 -0.715 0.000 3.060 131 D HA -0.203 4.436 4.640 -0.001 0.000 0.209 131 D C -0.945 175.168 176.300 -0.311 0.000 1.232 131 D CA 1.726 55.466 54.000 -0.433 0.000 0.841 131 D CB -0.525 40.068 40.800 -0.345 0.000 0.863 131 D HN 0.670 nan 8.370 nan 0.000 0.389 132 D N 2.491 122.672 120.400 -0.364 0.000 2.826 132 D HA 0.048 4.687 4.640 -0.001 0.000 0.239 132 D C 0.965 177.276 176.300 0.019 0.000 1.329 132 D CA -0.584 53.337 54.000 -0.133 0.000 0.854 132 D CB -0.271 40.440 40.800 -0.149 0.000 1.494 132 D HN 0.123 nan 8.370 nan 0.000 0.540 133 I N 0.835 121.421 120.570 0.027 0.000 2.286 133 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 133 I C 2.180 178.270 176.117 -0.046 0.000 1.104 133 I CA 1.030 62.324 61.300 -0.009 0.000 1.397 133 I CB -0.857 37.044 38.000 -0.165 0.000 1.072 133 I HN 0.449 nan 8.210 nan 0.000 0.417 134 H N -0.274 118.824 119.070 0.046 0.000 2.457 134 H HA -0.115 4.441 4.556 -0.001 0.000 0.297 134 H C 2.446 177.804 175.328 0.051 0.000 1.092 134 H CA 1.553 57.625 56.048 0.040 0.000 1.309 134 H CB -0.102 29.674 29.762 0.024 0.000 1.382 134 H HN 0.282 nan 8.280 nan 0.000 0.535 135 S N 0.691 116.492 115.700 0.168 0.000 2.368 135 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 135 S C 2.377 177.053 174.600 0.127 0.000 1.030 135 S CA 1.223 59.502 58.200 0.131 0.000 0.999 135 S CB -0.431 62.837 63.200 0.114 0.000 0.844 135 S HN 0.157 nan 8.310 nan 0.000 0.459 136 V N 2.483 122.477 119.914 0.133 0.000 2.261 136 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 136 V C 2.752 178.887 176.094 0.068 0.000 1.047 136 V CA 2.282 64.645 62.300 0.105 0.000 1.015 136 V CB -0.998 30.878 31.823 0.089 0.000 0.642 136 V HN 0.525 nan 8.190 nan 0.000 0.446 137 R N 0.245 120.780 120.500 0.059 0.000 2.073 137 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 137 R C 2.548 178.893 176.300 0.076 0.000 1.134 137 R CA 2.032 58.165 56.100 0.055 0.000 0.952 137 R CB -0.297 30.033 30.300 0.049 0.000 0.850 137 R HN 0.431 nan 8.270 nan 0.000 0.433 138 R N -0.046 120.507 120.500 0.088 0.000 2.096 138 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 138 R C 2.118 178.476 176.300 0.097 0.000 1.127 138 R CA 1.463 57.619 56.100 0.093 0.000 0.968 138 R CB -0.125 30.231 30.300 0.092 0.000 0.861 138 R HN 0.138 nan 8.270 nan 0.000 0.440 139 V N 0.910 120.881 119.914 0.095 0.000 2.343 139 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 139 V C 2.380 178.523 176.094 0.081 0.000 1.051 139 V CA 1.618 63.975 62.300 0.094 0.000 1.036 139 V CB -0.310 31.574 31.823 0.102 0.000 0.654 139 V HN 0.372 nan 8.190 nan 0.000 0.451 140 M N -0.924 118.720 119.600 0.074 0.000 2.200 140 M HA -0.078 4.401 4.480 -0.001 0.000 0.265 140 M C 2.209 178.601 176.300 0.152 0.000 1.066 140 M CA 1.419 56.772 55.300 0.089 0.000 1.127 140 M CB -1.129 31.500 32.600 0.049 0.000 1.379 140 M HN 0.386 nan 8.290 nan 0.000 0.420 141 E N 0.228 120.504 120.200 0.126 0.000 2.051 141 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 141 E C 2.289 178.983 176.600 0.156 0.000 0.991 141 E CA 1.296 57.775 56.400 0.131 0.000 0.799 141 E CB -0.283 29.483 29.700 0.109 0.000 0.748 141 E HN 0.330 nan 8.360 nan 0.000 0.449 142 V N 2.040 122.050 119.914 0.159 0.000 2.302 142 V HA -0.182 3.938 4.120 -0.001 0.000 0.243 142 V C 1.709 177.913 176.094 0.184 0.000 1.036 142 V CA 1.699 64.137 62.300 0.231 0.000 1.020 142 V CB -0.510 31.434 31.823 0.202 0.000 0.657 142 V HN 0.141 nan 8.190 nan 0.000 0.453 143 N N -1.024 117.691 118.700 0.026 0.000 2.409 143 N HA -0.005 4.734 4.740 -0.001 0.000 0.179 143 N C 1.183 176.465 175.510 -0.380 0.000 1.032 143 N CA 1.004 53.927 53.050 -0.212 0.000 0.898 143 N CB 0.031 38.437 38.487 -0.136 0.000 0.971 143 N HN 0.580 nan 8.380 nan 0.000 0.441 144 F N -0.245 119.561 119.950 -0.239 0.000 2.362 144 F HA 0.337 4.864 4.527 -0.001 0.000 0.264 144 F C 1.587 177.355 175.800 -0.055 0.000 0.905 144 F CA -0.128 57.748 58.000 -0.207 0.000 1.142 144 F CB -0.460 38.442 39.000 -0.163 0.000 1.250 144 F HN -0.217 nan 8.300 nan 0.000 0.771 145 L N 0.957 122.100 121.223 -0.132 0.000 2.013 145 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 145 L C 2.687 179.501 176.870 -0.094 0.000 1.073 145 L CA 1.932 56.638 54.840 -0.223 0.000 0.753 145 L CB -1.023 41.045 42.059 0.015 0.000 0.890 145 L HN 0.471 nan 8.230 nan 0.000 0.432 146 S N -1.085 114.680 115.700 0.108 0.000 2.400 146 S HA -0.236 4.234 4.470 -0.001 0.000 0.232 146 S C 1.944 176.717 174.600 0.289 0.000 1.025 146 S CA 1.049 59.384 58.200 0.226 0.000 0.993 146 S CB -0.690 62.736 63.200 0.377 0.000 0.808 146 S HN 0.344 nan 8.310 nan 0.000 0.478 147 Y N 1.872 122.193 120.300 0.035 0.000 2.200 147 Y HA 0.052 4.602 4.550 -0.001 0.000 0.290 147 Y C 2.782 178.736 175.900 0.091 0.000 1.137 147 Y CA 0.247 58.415 58.100 0.113 0.000 1.163 147 Y CB -0.887 37.689 38.460 0.193 0.000 0.988 147 Y HN 0.153 nan 8.280 nan 0.000 0.518 148 V N -1.399 118.468 119.914 -0.080 0.000 2.358 148 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 148 V C 2.318 178.387 176.094 -0.042 0.000 1.047 148 V CA 1.328 63.483 62.300 -0.242 0.000 1.035 148 V CB -1.011 30.341 31.823 -0.785 0.000 0.658 148 V HN 0.181 nan 8.190 nan 0.000 0.452 149 V N -0.317 119.576 119.914 -0.035 0.000 2.282 149 V HA -0.376 3.744 4.120 -0.001 0.000 0.249 149 V C 2.388 178.513 176.094 0.051 0.000 1.057 149 V CA 2.633 64.943 62.300 0.016 0.000 1.032 149 V CB -0.556 31.286 31.823 0.032 0.000 0.645 149 V HN 0.455 nan 8.190 nan 0.000 0.447 150 M N 0.279 119.926 119.600 0.079 0.000 2.098 150 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 150 M C 2.592 178.937 176.300 0.076 0.000 1.072 150 M CA 2.117 57.462 55.300 0.074 0.000 1.133 150 M CB -0.596 32.053 32.600 0.081 0.000 1.344 150 M HN 0.594 nan 8.290 nan 0.000 0.414 151 S N -0.275 115.506 115.700 0.134 0.000 2.365 151 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 151 S C 1.827 176.511 174.600 0.139 0.000 1.039 151 S CA 2.119 60.425 58.200 0.178 0.000 1.033 151 S CB -1.224 62.220 63.200 0.408 0.000 0.887 151 S HN 0.421 nan 8.310 nan 0.000 0.447 152 T N 2.770 117.402 114.554 0.131 0.000 2.708 152 T HA 0.083 4.432 4.350 -0.001 0.000 0.266 152 T C 2.220 176.951 174.700 0.052 0.000 1.037 152 T CA 1.505 63.662 62.100 0.096 0.000 1.146 152 T CB -0.934 67.983 68.868 0.082 0.000 0.865 152 T HN 0.666 nan 8.240 nan 0.000 0.435 153 A N 0.962 123.801 122.820 0.032 0.000 2.070 153 A HA 0.237 4.556 4.320 -0.001 0.000 0.220 153 A C 2.407 179.982 177.584 -0.015 0.000 1.159 153 A CA 1.653 53.690 52.037 0.000 0.000 0.656 153 A CB -0.658 18.332 19.000 -0.018 0.000 0.800 153 A HN 0.515 nan 8.150 nan 0.000 0.453 154 A N -1.322 121.497 122.820 -0.002 0.000 2.095 154 A HA 0.309 4.628 4.320 -0.001 0.000 0.212 154 A C 1.832 179.413 177.584 -0.004 0.000 1.162 154 A CA 0.785 52.810 52.037 -0.020 0.000 0.753 154 A CB -0.338 18.651 19.000 -0.019 0.000 0.840 154 A HN 0.423 nan 8.150 nan 0.000 0.468 155 L N 0.610 121.845 121.223 0.021 0.000 2.079 155 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 155 L C -0.857 176.019 176.870 0.010 0.000 1.081 155 L CA 2.179 57.035 54.840 0.026 0.000 0.752 155 L CB -0.968 41.119 42.059 0.046 0.000 0.896 155 L HN 0.166 nan 8.230 nan 0.000 0.433 156 P HA -0.180 nan 4.420 nan 0.000 0.215 156 P C 2.031 179.323 177.300 -0.014 0.000 1.157 156 P CA 1.738 64.834 63.100 -0.007 0.000 0.868 156 P CB -0.051 31.642 31.700 -0.012 0.000 0.788 157 M N -1.855 117.731 119.600 -0.024 0.000 2.086 157 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 157 M C 1.858 178.146 176.300 -0.020 0.000 1.067 157 M CA 1.556 56.838 55.300 -0.030 0.000 1.116 157 M CB -1.009 31.563 32.600 -0.048 0.000 1.348 157 M HN -0.092 nan 8.290 nan 0.000 0.407 158 L N 0.713 121.928 121.223 -0.013 0.000 2.013 158 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 158 L C 2.271 179.141 176.870 -0.001 0.000 1.073 158 L CA 1.933 56.771 54.840 -0.003 0.000 0.753 158 L CB -0.988 41.075 42.059 0.007 0.000 0.890 158 L HN 0.253 nan 8.230 nan 0.000 0.432 159 K N -1.045 119.355 120.400 0.000 0.000 2.147 159 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 159 K C 2.041 178.638 176.600 -0.005 0.000 1.049 159 K CA 1.254 57.541 56.287 -0.000 0.000 0.936 159 K CB -0.069 32.432 32.500 0.002 0.000 0.722 159 K HN 0.420 nan 8.250 nan 0.000 0.446 160 Q N 0.631 120.425 119.800 -0.009 0.000 2.230 160 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 160 Q C 1.481 177.474 176.000 -0.011 0.000 0.963 160 Q CA 1.616 57.412 55.803 -0.012 0.000 0.866 160 Q CB 0.229 28.956 28.738 -0.017 0.000 0.931 160 Q HN 0.226 nan 8.270 nan 0.000 0.452 161 S N -1.613 114.081 115.700 -0.009 0.000 2.539 161 S HA 0.180 4.649 4.470 -0.001 0.000 0.221 161 S C -0.147 174.452 174.600 -0.002 0.000 0.987 161 S CA 0.006 58.203 58.200 -0.006 0.000 0.929 161 S CB -0.172 63.024 63.200 -0.006 0.000 0.832 161 S HN 0.554 nan 8.310 nan 0.000 0.492 162 N N 1.489 120.188 118.700 -0.002 0.000 2.696 162 N HA -0.118 4.621 4.740 -0.001 0.000 0.256 162 N C 0.370 175.883 175.510 0.006 0.000 1.031 162 N CA -0.005 53.046 53.050 0.001 0.000 0.730 162 N CB -1.197 37.289 38.487 -0.001 0.000 0.894 162 N HN 0.684 nan 8.380 nan 0.000 0.544 163 G N -0.509 108.295 108.800 0.007 0.000 2.510 163 G HA2 0.677 4.636 3.960 -0.001 0.000 0.280 163 G HA3 0.677 4.636 3.960 -0.001 0.000 0.280 163 G C -0.380 174.527 174.900 0.012 0.000 1.386 163 G CA -0.184 44.922 45.100 0.009 0.000 1.047 163 G HN 0.191 nan 8.290 nan 0.000 0.527 164 S N -1.346 114.360 115.700 0.010 0.000 2.569 164 S HA 0.544 5.014 4.470 -0.001 0.000 0.280 164 S C -0.815 173.781 174.600 -0.008 0.000 1.111 164 S CA -0.354 57.849 58.200 0.006 0.000 0.887 164 S CB 1.709 64.915 63.200 0.009 0.000 1.095 164 S HN 0.462 nan 8.310 nan 0.000 0.476 165 I N 1.905 122.462 120.570 -0.022 0.000 2.377 165 I HA 0.606 4.775 4.170 -0.001 0.000 0.293 165 I C 0.035 176.096 176.117 -0.093 0.000 0.987 165 I CA -0.713 60.551 61.300 -0.061 0.000 1.185 165 I CB 1.540 39.495 38.000 -0.075 0.000 1.341 165 I HN 0.692 nan 8.210 nan 0.000 0.455 166 A N 6.570 129.329 122.820 -0.102 0.000 2.276 166 A HA 0.714 5.033 4.320 -0.001 0.000 0.316 166 A C -0.635 176.856 177.584 -0.155 0.000 1.229 166 A CA -0.454 51.517 52.037 -0.109 0.000 0.851 166 A CB 0.931 19.887 19.000 -0.074 0.000 1.165 166 A HN 0.464 nan 8.150 nan 0.000 0.513 167 V N 4.885 124.698 119.914 -0.169 0.000 2.378 167 V HA 0.268 4.388 4.120 -0.001 0.000 0.288 167 V C -0.447 175.626 176.094 -0.034 0.000 1.016 167 V CA -0.535 61.677 62.300 -0.147 0.000 0.840 167 V CB 1.251 32.877 31.823 -0.329 0.000 0.994 167 V HN 0.710 nan 8.190 nan 0.000 0.431 168 I N 4.204 124.808 120.570 0.057 0.000 2.325 168 I HA 0.464 4.633 4.170 -0.001 0.000 0.291 168 I C 0.542 176.684 176.117 0.042 0.000 1.019 168 I CA 0.825 62.150 61.300 0.043 0.000 1.302 168 I CB 0.999 39.035 38.000 0.060 0.000 1.401 168 I HN 0.704 nan 8.210 nan 0.000 0.485 169 S N 4.431 120.132 115.700 0.001 0.000 3.081 169 S HA 0.754 5.223 4.470 -0.001 0.000 0.316 169 S C -0.491 174.114 174.600 0.008 0.000 1.089 169 S CA -0.321 57.863 58.200 -0.026 0.000 0.897 169 S CB 1.869 65.041 63.200 -0.047 0.000 1.358 169 S HN 0.648 nan 8.310 nan 0.000 0.678 170 S N -0.776 114.929 115.700 0.008 0.000 2.651 170 S HA 0.520 4.989 4.470 -0.001 0.000 0.279 170 S C 0.722 175.392 174.600 0.116 0.000 1.148 170 S CA -0.668 57.586 58.200 0.090 0.000 0.837 170 S CB 0.758 64.060 63.200 0.170 0.000 1.138 170 S HN 0.625 nan 8.310 nan 0.000 0.478 171 L N 1.703 123.031 121.223 0.175 0.000 2.127 171 L HA -0.059 4.280 4.340 -0.001 0.000 0.211 171 L C 2.482 179.570 176.870 0.363 0.000 1.089 171 L CA 1.707 56.699 54.840 0.254 0.000 0.757 171 L CB -0.640 41.588 42.059 0.282 0.000 0.899 171 L HN 0.786 nan 8.230 nan 0.000 0.434 172 A N -0.063 122.994 122.820 0.396 0.000 2.235 172 A HA 0.103 4.422 4.320 -0.001 0.000 0.208 172 A C 2.099 179.903 177.584 0.366 0.000 1.172 172 A CA 0.941 53.292 52.037 0.524 0.000 0.786 172 A CB -0.618 18.701 19.000 0.530 0.000 0.804 172 A HN 0.422 nan 8.150 nan 0.000 0.479 173 G N -1.284 107.595 108.800 0.131 0.000 2.985 173 G HA2 0.120 4.080 3.960 -0.001 0.000 0.209 173 G HA3 0.120 4.080 3.960 -0.001 0.000 0.209 173 G C 1.303 175.883 174.900 -0.534 0.000 1.165 173 G CA 0.221 45.257 45.100 -0.108 0.000 0.776 173 G HN 0.315 nan 8.290 nan 0.000 0.541 174 K N -0.510 119.750 120.400 -0.233 0.000 2.504 174 K HA 0.232 4.552 4.320 -0.001 0.000 0.203 174 K C 0.419 177.021 176.600 0.004 0.000 1.350 174 K CA 0.411 56.538 56.287 -0.266 0.000 0.953 174 K CB 1.244 33.727 32.500 -0.028 0.000 1.243 174 K HN 0.308 nan 8.250 nan 0.000 0.534 175 V N -0.401 119.633 119.914 0.200 0.000 3.078 175 V HA 0.653 4.773 4.120 -0.001 0.000 0.311 175 V C -0.389 175.801 176.094 0.159 0.000 1.138 175 V CA -0.921 61.480 62.300 0.168 0.000 1.007 175 V CB 1.629 33.437 31.823 -0.026 0.000 1.045 175 V HN 0.209 nan 8.190 nan 0.000 0.432 176 T N 0.214 114.748 114.554 -0.034 0.000 2.929 176 T HA 0.812 5.161 4.350 -0.001 0.000 0.284 176 T C -1.056 173.463 174.700 -0.301 0.000 1.014 176 T CA -0.366 61.710 62.100 -0.039 0.000 1.051 176 T CB 1.261 70.094 68.868 -0.059 0.000 1.028 176 T HN 0.746 nan 8.240 nan 0.000 0.485 177 Y N -0.028 120.325 120.300 0.089 0.000 2.576 177 Y HA 0.573 5.123 4.550 -0.001 0.000 0.346 177 Y C -2.391 173.543 175.900 0.056 0.000 1.018 177 Y CA -2.623 55.519 58.100 0.071 0.000 1.050 177 Y CB 1.064 39.574 38.460 0.082 0.000 1.280 177 Y HN 0.537 nan 8.280 nan 0.000 0.474 178 P HA 0.262 nan 4.420 nan 0.000 0.272 178 P C -0.383 176.994 177.300 0.129 0.000 1.223 178 P CA 0.032 63.210 63.100 0.130 0.000 0.784 178 P CB 0.368 32.126 31.700 0.097 0.000 0.923 179 M N -0.876 118.790 119.600 0.110 0.000 2.976 179 M HA -0.167 4.313 4.480 -0.001 0.000 0.209 179 M C 0.002 176.358 176.300 0.093 0.000 0.579 179 M CA 0.673 56.029 55.300 0.093 0.000 0.783 179 M CB -2.555 30.079 32.600 0.057 0.000 2.807 179 M HN 0.218 nan 8.290 nan 0.000 0.362 180 V N -4.227 115.766 119.914 0.131 0.000 2.947 180 V HA 0.714 4.834 4.120 -0.001 0.000 0.381 180 V C 1.376 177.585 176.094 0.191 0.000 1.376 180 V CA 0.156 62.550 62.300 0.157 0.000 1.292 180 V CB 0.148 32.067 31.823 0.160 0.000 1.295 180 V HN 0.375 nan 8.190 nan 0.000 0.617 181 A N 1.710 124.616 122.820 0.142 0.000 1.903 181 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 181 A C 0.410 178.021 177.584 0.044 0.000 1.191 181 A CA 2.837 54.904 52.037 0.050 0.000 0.638 181 A CB -1.639 17.346 19.000 -0.025 0.000 0.823 181 A HN 0.649 nan 8.150 nan 0.000 0.451 182 P HA -0.127 nan 4.420 nan 0.000 0.215 182 P C 1.532 178.913 177.300 0.135 0.000 1.157 182 P CA 1.161 64.330 63.100 0.115 0.000 0.859 182 P CB -0.223 31.584 31.700 0.177 0.000 0.786 183 Y N 0.592 120.920 120.300 0.046 0.000 2.128 183 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 183 Y C 2.527 178.463 175.900 0.060 0.000 1.154 183 Y CA 1.927 60.055 58.100 0.046 0.000 1.149 183 Y CB -0.934 37.558 38.460 0.054 0.000 0.976 183 Y HN -0.145 nan 8.280 nan 0.000 0.505 184 S N -0.069 115.723 115.700 0.154 0.000 2.368 184 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 184 S C 2.249 176.862 174.600 0.022 0.000 1.030 184 S CA 0.966 59.226 58.200 0.102 0.000 0.999 184 S CB -0.834 62.425 63.200 0.099 0.000 0.844 184 S HN 0.665 nan 8.310 nan 0.000 0.459 185 A N 1.674 124.457 122.820 -0.062 0.000 1.873 185 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 185 A C 2.394 179.914 177.584 -0.107 0.000 1.193 185 A CA 2.583 54.550 52.037 -0.116 0.000 0.629 185 A CB -1.334 17.588 19.000 -0.130 0.000 0.826 185 A HN 0.690 nan 8.150 nan 0.000 0.447 186 S N -0.513 115.119 115.700 -0.114 0.000 2.356 186 S HA -0.179 4.291 4.470 -0.001 0.000 0.223 186 S C 1.901 176.435 174.600 -0.110 0.000 1.032 186 S CA 1.467 59.581 58.200 -0.143 0.000 1.005 186 S CB -0.315 62.823 63.200 -0.104 0.000 0.867 186 S HN 0.452 nan 8.310 nan 0.000 0.449 187 K N 0.682 121.002 120.400 -0.133 0.000 2.097 187 K HA 0.118 4.438 4.320 -0.001 0.000 0.205 187 K C 1.752 178.364 176.600 0.019 0.000 1.050 187 K CA 0.895 57.117 56.287 -0.108 0.000 0.938 187 K CB -0.872 31.492 32.500 -0.227 0.000 0.718 187 K HN 0.468 nan 8.250 nan 0.000 0.442 188 F N 1.507 121.397 119.950 -0.099 0.000 2.171 188 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 188 F C 2.405 178.165 175.800 -0.067 0.000 1.090 188 F CA 1.280 59.245 58.000 -0.058 0.000 1.293 188 F CB -0.554 38.406 39.000 -0.067 0.000 1.013 188 F HN 0.023 nan 8.300 nan 0.000 0.486 189 A N -0.067 122.758 122.820 0.008 0.000 1.933 189 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 189 A C 2.241 179.891 177.584 0.109 0.000 1.175 189 A CA 1.434 53.333 52.037 -0.229 0.000 0.628 189 A CB -1.004 17.424 19.000 -0.952 0.000 0.814 189 A HN 0.404 nan 8.150 nan 0.000 0.444 190 L N -0.849 120.522 121.223 0.246 0.000 2.056 190 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 190 L C 2.418 179.550 176.870 0.435 0.000 1.078 190 L CA 1.498 56.631 54.840 0.488 0.000 0.749 190 L CB -0.619 41.651 42.059 0.352 0.000 0.901 190 L HN 0.348 nan 8.230 nan 0.000 0.433 191 D N 0.462 120.988 120.400 0.211 0.000 2.078 191 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 191 D C 2.123 178.516 176.300 0.156 0.000 0.990 191 D CA 1.691 55.770 54.000 0.130 0.000 0.827 191 D CB -0.267 40.510 40.800 -0.039 0.000 0.975 191 D HN 0.196 nan 8.370 nan 0.000 0.451 192 G N -0.824 108.058 108.800 0.136 0.000 2.475 192 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 192 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 192 G C 1.605 176.601 174.900 0.159 0.000 1.125 192 G CA 0.829 46.007 45.100 0.128 0.000 0.755 192 G HN 0.380 nan 8.290 nan 0.000 0.565 193 F N -0.172 119.815 119.950 0.063 0.000 2.220 193 F HA 0.295 4.822 4.527 -0.001 0.000 0.290 193 F C 2.085 177.824 175.800 -0.102 0.000 1.080 193 F CA 0.472 58.454 58.000 -0.030 0.000 1.318 193 F CB 0.085 39.055 39.000 -0.051 0.000 1.063 193 F HN 0.059 nan 8.300 nan 0.000 0.498 194 F N 0.458 120.569 119.950 0.268 0.000 2.407 194 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 194 F C 2.535 178.327 175.800 -0.014 0.000 1.097 194 F CA 1.106 59.176 58.000 0.117 0.000 1.422 194 F CB -0.943 38.181 39.000 0.205 0.000 1.067 194 F HN -0.070 nan 8.300 nan 0.000 0.539 195 S N -1.061 114.721 115.700 0.138 0.000 2.395 195 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 195 S C 2.115 176.701 174.600 -0.024 0.000 1.027 195 S CA 1.429 59.660 58.200 0.051 0.000 0.965 195 S CB -0.411 62.814 63.200 0.042 0.000 0.812 195 S HN 0.320 nan 8.310 nan 0.000 0.482 196 T N 3.215 117.724 114.554 -0.076 0.000 2.708 196 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 196 T C 1.743 176.342 174.700 -0.168 0.000 1.037 196 T CA 0.958 62.984 62.100 -0.124 0.000 1.146 196 T CB -0.304 68.471 68.868 -0.157 0.000 0.865 196 T HN 0.193 nan 8.240 nan 0.000 0.435 197 I N 1.525 121.938 120.570 -0.262 0.000 2.099 197 I HA -0.161 4.008 4.170 -0.001 0.000 0.239 197 I C 2.588 178.668 176.117 -0.061 0.000 1.066 197 I CA 1.439 62.623 61.300 -0.193 0.000 1.324 197 I CB -1.262 36.629 38.000 -0.181 0.000 1.037 197 I HN 0.236 nan 8.210 nan 0.000 0.401 198 R N 0.380 120.874 120.500 -0.011 0.000 2.133 198 R HA -0.205 4.135 4.340 -0.001 0.000 0.247 198 R C 2.178 178.476 176.300 -0.003 0.000 1.151 198 R CA 2.309 58.417 56.100 0.013 0.000 0.971 198 R CB -0.222 30.086 30.300 0.013 0.000 0.866 198 R HN 0.354 nan 8.270 nan 0.000 0.447 199 T N 0.530 115.056 114.554 -0.048 0.000 2.904 199 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 199 T C 1.335 175.979 174.700 -0.093 0.000 1.059 199 T CA 1.281 63.336 62.100 -0.075 0.000 1.137 199 T CB -0.001 68.797 68.868 -0.117 0.000 0.879 199 T HN 0.451 nan 8.240 nan 0.000 0.467 200 E N 0.858 121.001 120.200 -0.095 0.000 2.107 200 E HA 0.038 4.387 4.350 -0.001 0.000 0.191 200 E C 2.186 178.759 176.600 -0.045 0.000 0.982 200 E CA 0.616 56.958 56.400 -0.096 0.000 0.809 200 E CB -0.198 29.476 29.700 -0.045 0.000 0.756 200 E HN 0.408 nan 8.360 nan 0.000 0.459 201 L N 0.167 121.386 121.223 -0.007 0.000 2.083 201 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 201 L C 2.493 179.368 176.870 0.008 0.000 1.083 201 L CA 1.140 55.988 54.840 0.012 0.000 0.752 201 L CB -0.408 41.671 42.059 0.033 0.000 0.899 201 L HN 0.177 nan 8.230 nan 0.000 0.433 202 Y N 1.313 121.559 120.300 -0.090 0.000 2.109 202 Y HA -0.217 4.332 4.550 -0.001 0.000 0.285 202 Y C 2.471 178.300 175.900 -0.119 0.000 1.131 202 Y CA 1.918 59.961 58.100 -0.095 0.000 1.121 202 Y CB -0.132 38.264 38.460 -0.105 0.000 0.987 202 Y HN 0.124 nan 8.280 nan 0.000 0.495 203 I N -1.448 119.064 120.570 -0.097 0.000 3.083 203 I HA -0.066 4.103 4.170 -0.001 0.000 0.273 203 I C 1.405 177.426 176.117 -0.159 0.000 1.297 203 I CA 1.658 62.817 61.300 -0.235 0.000 1.452 203 I CB -0.842 36.819 38.000 -0.565 0.000 1.078 203 I HN 0.350 nan 8.210 nan 0.000 0.484 204 T N -2.717 111.780 114.554 -0.096 0.000 3.054 204 T HA 0.267 4.616 4.350 -0.001 0.000 0.255 204 T C 0.786 175.455 174.700 -0.051 0.000 1.035 204 T CA -0.322 61.776 62.100 -0.004 0.000 0.941 204 T CB -0.061 68.838 68.868 0.052 0.000 1.026 204 T HN 0.474 nan 8.240 nan 0.000 0.533 205 K N 0.207 120.526 120.400 -0.134 0.000 3.339 205 K HA -0.108 4.211 4.320 -0.001 0.000 0.299 205 K C -0.517 176.027 176.600 -0.093 0.000 1.270 205 K CA 0.336 56.532 56.287 -0.153 0.000 0.875 205 K CB -2.408 30.024 32.500 -0.113 0.000 1.298 205 K HN 0.409 nan 8.250 nan 0.000 0.485 206 V N 1.793 121.669 119.914 -0.063 0.000 2.488 206 V HA 0.069 4.188 4.120 -0.001 0.000 0.277 206 V C 0.795 176.874 176.094 -0.026 0.000 1.046 206 V CA -0.410 61.871 62.300 -0.031 0.000 0.986 206 V CB 1.304 33.122 31.823 -0.008 0.000 0.989 206 V HN 0.195 nan 8.190 nan 0.000 0.475 207 N N 4.860 123.548 118.700 -0.020 0.000 3.298 207 N HA 0.247 4.986 4.740 -0.001 0.000 0.292 207 N C -0.944 174.571 175.510 0.008 0.000 1.271 207 N CA 0.029 53.074 53.050 -0.008 0.000 1.184 207 N CB 0.213 38.692 38.487 -0.013 0.000 1.452 207 N HN 0.453 nan 8.380 nan 0.000 0.534 208 V N 1.053 120.978 119.914 0.018 0.000 2.531 208 V HA 0.478 4.598 4.120 -0.001 0.000 0.301 208 V C -0.043 176.072 176.094 0.035 0.000 1.034 208 V CA -0.979 61.336 62.300 0.024 0.000 0.865 208 V CB 1.533 33.372 31.823 0.026 0.000 0.995 208 V HN 0.515 nan 8.190 nan 0.000 0.424 209 S N 5.227 120.945 115.700 0.030 0.000 2.608 209 S HA 0.832 5.302 4.470 -0.001 0.000 0.291 209 S C -0.687 173.923 174.600 0.017 0.000 1.146 209 S CA -0.716 57.503 58.200 0.031 0.000 1.043 209 S CB 1.691 64.907 63.200 0.026 0.000 1.037 209 S HN 0.531 nan 8.310 nan 0.000 0.520 210 I N 2.013 122.590 120.570 0.012 0.000 2.439 210 I HA 0.265 4.434 4.170 -0.001 0.000 0.283 210 I C -0.699 175.401 176.117 -0.028 0.000 1.023 210 I CA -0.458 60.840 61.300 -0.004 0.000 1.100 210 I CB 2.013 40.038 38.000 0.042 0.000 1.238 210 I HN 0.621 nan 8.210 nan 0.000 0.445 211 T N 6.745 121.265 114.554 -0.057 0.000 2.743 211 T HA 0.393 4.742 4.350 -0.001 0.000 0.292 211 T C -0.377 174.266 174.700 -0.095 0.000 0.972 211 T CA -0.374 61.685 62.100 -0.069 0.000 0.967 211 T CB 1.372 70.203 68.868 -0.063 0.000 0.926 211 T HN 0.226 nan 8.240 nan 0.000 0.459 212 L N 4.347 125.512 121.223 -0.097 0.000 2.265 212 L HA 0.469 4.808 4.340 -0.001 0.000 0.288 212 L C -0.646 176.128 176.870 -0.160 0.000 1.058 212 L CA -0.500 54.274 54.840 -0.109 0.000 0.809 212 L CB 0.044 42.053 42.059 -0.084 0.000 1.179 212 L HN 0.741 nan 8.230 nan 0.000 0.429 213 C N 5.381 124.605 119.300 -0.126 0.000 2.223 213 C HA 0.456 4.916 4.460 -0.001 0.000 0.324 213 C C 0.194 175.118 174.990 -0.110 0.000 1.196 213 C CA -1.159 57.783 59.018 -0.127 0.000 1.628 213 C CB 0.037 27.732 27.740 -0.074 0.000 2.229 213 C HN 0.546 nan 8.230 nan 0.000 0.486 214 V N 5.784 125.585 119.914 -0.189 0.000 2.368 214 V HA 0.257 4.376 4.120 -0.001 0.000 0.266 214 V C -0.014 176.118 176.094 0.062 0.000 1.045 214 V CA -0.042 62.205 62.300 -0.089 0.000 0.899 214 V CB 0.452 32.163 31.823 -0.186 0.000 1.006 214 V HN 0.567 nan 8.190 nan 0.000 0.470 215 L N 4.797 126.076 121.223 0.093 0.000 2.317 215 L HA 0.768 5.107 4.340 -0.001 0.000 0.281 215 L C 0.833 177.783 176.870 0.132 0.000 1.024 215 L CA 0.489 55.413 54.840 0.139 0.000 0.810 215 L CB 1.483 43.615 42.059 0.121 0.000 1.240 215 L HN 0.663 nan 8.230 nan 0.000 0.427 216 G N 1.744 110.620 108.800 0.127 0.000 2.510 216 G HA2 0.388 4.347 3.960 -0.001 0.000 0.280 216 G HA3 0.388 4.347 3.960 -0.001 0.000 0.280 216 G C -0.704 174.234 174.900 0.063 0.000 1.386 216 G CA -0.714 44.431 45.100 0.075 0.000 1.047 216 G HN 0.508 nan 8.290 nan 0.000 0.527 217 L N 0.309 121.546 121.223 0.023 0.000 2.513 217 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 217 L C -0.407 176.495 176.870 0.053 0.000 1.187 217 L CA 0.021 54.870 54.840 0.016 0.000 0.895 217 L CB 0.105 42.158 42.059 -0.010 0.000 1.147 217 L HN 0.115 nan 8.230 nan 0.000 0.483 218 I N 4.773 125.378 120.570 0.057 0.000 2.441 218 I HA 0.212 4.382 4.170 -0.001 0.000 0.295 218 I C 0.339 176.483 176.117 0.044 0.000 0.994 218 I CA -0.704 60.642 61.300 0.076 0.000 1.144 218 I CB 1.487 39.534 38.000 0.078 0.000 1.314 218 I HN 0.644 nan 8.210 nan 0.000 0.445 219 D N 3.037 123.465 120.400 0.047 0.000 2.652 219 D HA -0.050 4.589 4.640 -0.001 0.000 0.247 219 D C 0.465 176.776 176.300 0.019 0.000 1.232 219 D CA -0.229 53.789 54.000 0.029 0.000 0.863 219 D CB -0.542 40.277 40.800 0.033 0.000 1.023 219 D HN 0.572 nan 8.370 nan 0.000 0.474 220 T N -3.222 111.341 114.554 0.016 0.000 2.898 220 T HA 0.008 4.357 4.350 -0.001 0.000 0.301 220 T C 1.090 175.790 174.700 0.001 0.000 1.049 220 T CA -0.637 61.467 62.100 0.006 0.000 1.095 220 T CB 2.252 71.122 68.868 0.004 0.000 0.976 220 T HN 0.175 nan 8.240 nan 0.000 0.539 221 E N 1.494 121.693 120.200 -0.002 0.000 2.085 221 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 221 E C 1.721 178.316 176.600 -0.008 0.000 0.994 221 E CA 1.775 58.172 56.400 -0.004 0.000 0.801 221 E CB -0.580 29.117 29.700 -0.005 0.000 0.743 221 E HN 0.838 nan 8.360 nan 0.000 0.453 222 T N 0.659 115.208 114.554 -0.008 0.000 2.833 222 T HA -0.057 4.293 4.350 -0.001 0.000 0.269 222 T C 1.765 176.453 174.700 -0.020 0.000 1.054 222 T CA 1.204 63.297 62.100 -0.012 0.000 1.135 222 T CB -0.148 68.716 68.868 -0.006 0.000 0.869 222 T HN 0.341 nan 8.240 nan 0.000 0.466 223 A N 1.632 124.441 122.820 -0.018 0.000 1.874 223 A HA 0.050 4.369 4.320 -0.001 0.000 0.214 223 A C 2.242 179.808 177.584 -0.030 0.000 1.189 223 A CA 0.995 53.014 52.037 -0.030 0.000 0.615 223 A CB -0.480 18.509 19.000 -0.019 0.000 0.830 223 A HN 0.248 nan 8.150 nan 0.000 0.443 224 M N 0.276 119.865 119.600 -0.017 0.000 2.108 224 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 224 M C 1.874 178.162 176.300 -0.019 0.000 1.066 224 M CA 1.600 56.890 55.300 -0.015 0.000 1.107 224 M CB -1.343 31.253 32.600 -0.007 0.000 1.356 224 M HN 0.395 nan 8.290 nan 0.000 0.406 225 K N -0.115 120.274 120.400 -0.019 0.000 2.032 225 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 225 K C 2.117 178.701 176.600 -0.026 0.000 1.048 225 K CA 1.628 57.903 56.287 -0.019 0.000 0.927 225 K CB -0.322 32.168 32.500 -0.017 0.000 0.712 225 K HN 0.332 nan 8.250 nan 0.000 0.441 226 A N 1.085 123.883 122.820 -0.035 0.000 1.883 226 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 226 A C 2.335 179.891 177.584 -0.047 0.000 1.186 226 A CA 2.051 54.060 52.037 -0.047 0.000 0.624 226 A CB -0.850 18.108 19.000 -0.070 0.000 0.822 226 A HN 0.229 nan 8.150 nan 0.000 0.444 227 V N -2.236 117.649 119.914 -0.048 0.000 2.871 227 V HA 0.032 4.152 4.120 -0.001 0.000 0.256 227 V C 1.365 177.442 176.094 -0.028 0.000 1.082 227 V CA 0.815 63.089 62.300 -0.044 0.000 1.105 227 V CB -1.592 30.203 31.823 -0.046 0.000 0.713 227 V HN 0.454 nan 8.190 nan 0.000 0.473 228 S N 1.664 117.350 115.700 -0.023 0.000 2.998 228 S HA 0.271 4.740 4.470 -0.001 0.000 0.348 228 S C 1.518 176.110 174.600 -0.014 0.000 1.210 228 S CA 1.067 59.257 58.200 -0.016 0.000 1.118 228 S CB -0.875 62.316 63.200 -0.015 0.000 0.832 228 S HN 2.179 nan 8.310 nan 0.000 0.516 229 G N 4.109 112.903 108.800 -0.010 0.000 2.162 229 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 229 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 229 G C 0.530 175.425 174.900 -0.007 0.000 0.976 229 G CA 0.628 45.724 45.100 -0.008 0.000 0.655 229 G HN 0.741 nan 8.290 nan 0.000 0.533 230 I N -1.410 119.155 120.570 -0.009 0.000 3.570 230 I HA 0.246 4.415 4.170 -0.001 0.000 0.270 230 I C 0.467 176.583 176.117 -0.002 0.000 1.162 230 I CA 0.317 61.614 61.300 -0.006 0.000 1.413 230 I CB 0.680 38.674 38.000 -0.011 0.000 1.437 230 I HN -0.002 nan 8.210 nan 0.000 0.457 231 V N 2.568 122.476 119.914 -0.010 0.000 2.588 231 V HA 0.334 4.453 4.120 -0.001 0.000 0.304 231 V C -1.410 174.678 176.094 -0.009 0.000 1.042 231 V CA -0.679 61.617 62.300 -0.007 0.000 0.877 231 V CB 1.666 33.475 31.823 -0.023 0.000 0.996 231 V HN 0.469 nan 8.190 nan 0.000 0.425 232 N N 3.022 121.722 118.700 -0.000 0.000 2.442 232 N HA 0.841 5.581 4.740 -0.001 0.000 0.274 232 N C -0.752 174.759 175.510 0.002 0.000 1.002 232 N CA -0.350 52.699 53.050 -0.001 0.000 0.910 232 N CB 2.281 40.769 38.487 0.002 0.000 1.244 232 N HN 0.910 nan 8.380 nan 0.000 0.492 233 A N 1.589 124.408 122.820 -0.002 0.000 2.593 233 A HA 0.561 4.880 4.320 -0.001 0.000 0.290 233 A C -1.258 176.325 177.584 -0.001 0.000 1.126 233 A CA -0.918 51.120 52.037 0.001 0.000 0.695 233 A CB 1.135 20.133 19.000 -0.003 0.000 1.290 233 A HN 0.628 nan 8.150 nan 0.000 0.414 234 Q N 0.760 120.560 119.800 -0.000 0.000 2.296 234 Q HA 0.502 4.841 4.340 -0.001 0.000 0.263 234 Q C 0.333 176.333 176.000 0.001 0.000 1.026 234 Q CA -0.021 55.781 55.803 -0.001 0.000 0.912 234 Q CB 1.279 30.015 28.738 -0.004 0.000 1.198 234 Q HN 0.874 nan 8.270 nan 0.000 0.407 235 A N 2.658 125.482 122.820 0.007 0.000 2.313 235 A HA 0.518 4.837 4.320 -0.001 0.000 0.261 235 A C -0.114 177.489 177.584 0.033 0.000 1.090 235 A CA -0.361 51.687 52.037 0.019 0.000 0.807 235 A CB 0.934 19.946 19.000 0.020 0.000 1.055 235 A HN 0.621 nan 8.150 nan 0.000 0.492 236 S N 1.038 116.777 115.700 0.066 0.000 2.568 236 S HA 0.689 5.159 4.470 -0.001 0.000 0.302 236 S C -2.728 171.958 174.600 0.144 0.000 1.082 236 S CA -1.089 57.180 58.200 0.116 0.000 1.009 236 S CB 1.578 64.887 63.200 0.183 0.000 1.069 236 S HN 0.639 nan 8.310 nan 0.000 0.500 237 P HA 0.197 nan 4.420 nan 0.000 0.275 237 P C -0.001 177.357 177.300 0.096 0.000 1.227 237 P CA -0.378 62.788 63.100 0.110 0.000 0.781 237 P CB 0.647 32.409 31.700 0.103 0.000 0.906 238 K N 2.269 122.702 120.400 0.055 0.000 2.103 238 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 238 K C 1.182 177.792 176.600 0.017 0.000 1.052 238 K CA 1.275 57.576 56.287 0.023 0.000 0.945 238 K CB -0.423 32.085 32.500 0.014 0.000 0.722 238 K HN 0.135 nan 8.250 nan 0.000 0.443 239 E N 1.533 121.768 120.200 0.058 0.000 2.118 239 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 239 E C 1.940 178.614 176.600 0.124 0.000 0.992 239 E CA 1.519 58.005 56.400 0.144 0.000 0.804 239 E CB -0.055 29.726 29.700 0.135 0.000 0.741 239 E HN 0.536 nan 8.360 nan 0.000 0.458 240 E N -0.402 119.809 120.200 0.018 0.000 2.112 240 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 240 E C 1.905 178.276 176.600 -0.382 0.000 0.979 240 E CA 0.805 57.158 56.400 -0.078 0.000 0.814 240 E CB -0.087 29.657 29.700 0.073 0.000 0.762 240 E HN 0.322 nan 8.360 nan 0.000 0.460 241 C N 0.397 119.413 119.300 -0.473 0.000 2.413 241 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 241 C C 2.890 177.608 174.990 -0.453 0.000 1.228 241 C CA 1.478 60.020 59.018 -0.794 0.000 1.731 241 C CB -1.083 26.435 27.740 -0.370 0.000 2.042 241 C HN 0.596 nan 8.230 nan 0.000 0.468 242 A N -0.280 122.410 122.820 -0.217 0.000 1.940 242 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 242 A C 2.040 179.493 177.584 -0.218 0.000 1.176 242 A CA 1.981 53.947 52.037 -0.118 0.000 0.631 242 A CB -0.764 18.283 19.000 0.079 0.000 0.814 242 A HN 0.619 nan 8.150 nan 0.000 0.446 243 L N -0.524 120.474 121.223 -0.375 0.000 2.217 243 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 243 L C 2.125 178.752 176.870 -0.406 0.000 1.107 243 L CA 1.663 56.186 54.840 -0.528 0.000 0.783 243 L CB -0.487 41.150 42.059 -0.703 0.000 0.919 243 L HN 0.324 nan 8.230 nan 0.000 0.442 244 E N -0.149 119.837 120.200 -0.358 0.000 2.072 244 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 244 E C 2.289 178.761 176.600 -0.214 0.000 0.985 244 E CA 1.518 57.757 56.400 -0.269 0.000 0.801 244 E CB -0.222 29.316 29.700 -0.271 0.000 0.750 244 E HN 0.547 nan 8.360 nan 0.000 0.452 245 I N 0.976 121.421 120.570 -0.209 0.000 2.163 245 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 245 I C 2.501 178.531 176.117 -0.145 0.000 1.085 245 I CA 1.045 62.258 61.300 -0.145 0.000 1.347 245 I CB -0.297 37.630 38.000 -0.121 0.000 1.044 245 I HN 0.042 nan 8.210 nan 0.000 0.408 246 I N 0.663 121.119 120.570 -0.189 0.000 2.142 246 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 246 I C 2.538 178.511 176.117 -0.239 0.000 1.078 246 I CA 1.627 62.820 61.300 -0.179 0.000 1.343 246 I CB -0.380 37.495 38.000 -0.208 0.000 1.046 246 I HN 0.190 nan 8.210 nan 0.000 0.405 247 K N 0.733 120.854 120.400 -0.465 0.000 2.057 247 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 247 K C 2.177 178.686 176.600 -0.151 0.000 1.049 247 K CA 1.445 57.388 56.287 -0.573 0.000 0.931 247 K CB -0.545 31.538 32.500 -0.696 0.000 0.714 247 K HN 0.421 nan 8.250 nan 0.000 0.440 248 G N 0.819 109.539 108.800 -0.133 0.000 2.446 248 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 248 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 248 G C 1.506 176.389 174.900 -0.028 0.000 1.168 248 G CA 1.406 46.471 45.100 -0.058 0.000 0.771 248 G HN 0.221 nan 8.290 nan 0.000 0.551 249 T N 1.513 116.044 114.554 -0.038 0.000 2.777 249 T HA 0.090 4.440 4.350 -0.001 0.000 0.266 249 T C 2.810 177.527 174.700 0.029 0.000 1.040 249 T CA 1.381 63.472 62.100 -0.015 0.000 1.141 249 T CB -0.330 68.522 68.868 -0.026 0.000 0.868 249 T HN 0.362 nan 8.240 nan 0.000 0.444 250 A N 1.141 124.004 122.820 0.073 0.000 1.972 250 A HA 0.100 4.420 4.320 -0.001 0.000 0.219 250 A C 2.013 179.675 177.584 0.130 0.000 1.169 250 A CA 1.010 53.133 52.037 0.145 0.000 0.635 250 A CB -0.687 18.515 19.000 0.336 0.000 0.810 250 A HN 0.498 nan 8.150 nan 0.000 0.446 251 L N -1.147 120.150 121.223 0.124 0.000 2.627 251 L HA 0.094 4.433 4.340 -0.001 0.000 0.233 251 L C 0.312 177.211 176.870 0.048 0.000 1.144 251 L CA -0.099 54.796 54.840 0.093 0.000 0.892 251 L CB -0.228 41.889 42.059 0.096 0.000 1.039 251 L HN 0.396 nan 8.230 nan 0.000 0.442 252 R N -0.082 120.440 120.500 0.037 0.000 3.422 252 R HA -0.179 4.160 4.340 -0.001 0.000 0.267 252 R C -0.336 175.969 176.300 0.009 0.000 1.074 252 R CA 0.550 56.663 56.100 0.022 0.000 0.718 252 R CB -2.021 28.295 30.300 0.028 0.000 1.157 252 R HN 0.391 nan 8.270 nan 0.000 0.440 253 K N -0.235 120.165 120.400 -0.000 0.000 2.118 253 K HA 0.296 4.615 4.320 -0.001 0.000 0.264 253 K C 0.984 177.566 176.600 -0.029 0.000 1.000 253 K CA -0.432 55.848 56.287 -0.012 0.000 0.929 253 K CB 1.023 33.518 32.500 -0.009 0.000 1.021 253 K HN -0.063 nan 8.250 nan 0.000 0.463 254 S N 1.000 116.677 115.700 -0.038 0.000 2.377 254 S HA -0.055 4.415 4.470 -0.001 0.000 0.223 254 S C -0.038 174.520 174.600 -0.070 0.000 1.030 254 S CA 1.020 59.190 58.200 -0.049 0.000 0.970 254 S CB 0.064 63.230 63.200 -0.056 0.000 0.830 254 S HN 0.518 nan 8.310 nan 0.000 0.473 255 E N 0.270 120.421 120.200 -0.082 0.000 2.308 255 E HA 0.517 4.866 4.350 -0.001 0.000 0.275 255 E C -1.692 174.806 176.600 -0.171 0.000 0.890 255 E CA -0.424 55.867 56.400 -0.182 0.000 0.754 255 E CB 2.621 32.186 29.700 -0.225 0.000 1.207 255 E HN -0.094 nan 8.360 nan 0.000 0.426 256 V N 2.820 122.584 119.914 -0.250 0.000 2.540 256 V HA 0.372 4.491 4.120 -0.001 0.000 0.302 256 V C -1.340 174.622 176.094 -0.220 0.000 1.035 256 V CA -0.772 61.451 62.300 -0.127 0.000 0.873 256 V CB 1.009 32.794 31.823 -0.063 0.000 0.992 256 V HN 0.572 nan 8.190 nan 0.000 0.428 257 Y N 3.749 124.079 120.300 0.050 0.000 2.335 257 Y HA 0.558 5.107 4.550 -0.001 0.000 0.338 257 Y C -0.660 175.309 175.900 0.115 0.000 0.977 257 Y CA -0.588 57.550 58.100 0.063 0.000 1.114 257 Y CB 1.686 40.162 38.460 0.026 0.000 1.182 257 Y HN 0.644 nan 8.280 nan 0.000 0.463 258 Y N 3.366 123.745 120.300 0.131 0.000 2.594 258 Y HA 0.398 4.947 4.550 -0.001 0.000 0.338 258 Y C -1.328 174.616 175.900 0.074 0.000 1.019 258 Y CA -0.918 57.227 58.100 0.075 0.000 1.306 258 Y CB 0.646 39.124 38.460 0.029 0.000 1.094 258 Y HN 0.742 nan 8.280 nan 0.000 0.534 259 D N 2.091 122.363 120.400 -0.214 0.000 2.531 259 D HA 0.304 4.944 4.640 -0.001 0.000 0.244 259 D C 0.560 176.708 176.300 -0.254 0.000 1.090 259 D CA -0.541 53.363 54.000 -0.160 0.000 0.989 259 D CB 2.164 42.953 40.800 -0.019 0.000 1.433 259 D HN 0.328 nan 8.370 nan 0.000 0.492 260 K N -0.135 120.171 120.400 -0.157 0.000 2.031 260 K HA 0.060 4.380 4.320 -0.001 0.000 0.205 260 K C 0.515 177.052 176.600 -0.105 0.000 1.049 260 K CA 0.500 56.703 56.287 -0.140 0.000 0.939 260 K CB -0.089 32.367 32.500 -0.073 0.000 0.717 260 K HN 0.236 nan 8.250 nan 0.000 0.438 261 S N 0.660 116.319 115.700 -0.069 0.000 2.548 261 S HA 0.155 4.625 4.470 -0.001 0.000 0.277 261 S C -1.862 172.701 174.600 -0.062 0.000 1.315 261 S CA -1.571 56.598 58.200 -0.051 0.000 1.050 261 S CB 1.017 64.200 63.200 -0.028 0.000 0.918 261 S HN 0.118 nan 8.310 nan 0.000 0.497 262 P HA 0.066 nan 4.420 nan 0.000 0.241 262 P C 0.497 177.763 177.300 -0.058 0.000 1.191 262 P CA 0.350 63.416 63.100 -0.057 0.000 0.771 262 P CB 0.038 31.712 31.700 -0.045 0.000 0.929 263 L N -0.925 120.268 121.223 -0.049 0.000 2.611 263 L HA 0.157 4.496 4.340 -0.001 0.000 0.229 263 L C 2.155 178.990 176.870 -0.058 0.000 1.137 263 L CA 1.088 55.900 54.840 -0.047 0.000 0.901 263 L CB -1.279 40.762 42.059 -0.030 0.000 1.098 263 L HN -0.110 nan 8.230 nan 0.000 0.456 264 T N 0.461 114.973 114.554 -0.071 0.000 2.837 264 T HA 0.049 4.398 4.350 -0.001 0.000 0.248 264 T C -0.753 173.833 174.700 -0.190 0.000 1.033 264 T CA 0.886 62.937 62.100 -0.082 0.000 1.150 264 T CB -0.521 68.322 68.868 -0.041 0.000 0.865 264 T HN 0.165 nan 8.240 nan 0.000 0.425 265 P HA 0.122 nan 4.420 nan 0.000 0.239 265 P C 1.046 178.155 177.300 -0.318 0.000 1.184 265 P CA 0.760 63.566 63.100 -0.490 0.000 0.760 265 P CB -0.269 31.216 31.700 -0.359 0.000 0.884 266 I N -0.980 119.477 120.570 -0.188 0.000 2.364 266 I HA -0.105 4.065 4.170 -0.001 0.000 0.241 266 I C 2.599 178.651 176.117 -0.107 0.000 1.082 266 I CA 0.648 61.874 61.300 -0.123 0.000 1.401 266 I CB -0.674 37.278 38.000 -0.080 0.000 1.126 266 I HN -0.173 nan 8.210 nan 0.000 0.429 267 L N 0.785 121.953 121.223 -0.092 0.000 2.042 267 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 267 L C 2.136 178.962 176.870 -0.074 0.000 1.076 267 L CA 1.379 56.181 54.840 -0.064 0.000 0.749 267 L CB -0.360 41.673 42.059 -0.043 0.000 0.893 267 L HN 0.283 nan 8.230 nan 0.000 0.432 268 L N -0.221 120.927 121.223 -0.124 0.000 2.693 268 L HA 0.006 4.346 4.340 -0.001 0.000 0.242 268 L C 2.218 179.007 176.870 -0.135 0.000 1.157 268 L CA 0.055 54.826 54.840 -0.116 0.000 0.929 268 L CB -0.972 40.998 42.059 -0.149 0.000 1.103 268 L HN 0.244 nan 8.230 nan 0.000 0.430 269 G N 0.337 109.062 108.800 -0.124 0.000 2.453 269 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.215 269 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.215 269 G C 0.716 175.607 174.900 -0.016 0.000 1.201 269 G CA 0.581 45.631 45.100 -0.083 0.000 0.784 269 G HN 0.677 nan 8.290 nan 0.000 0.545 270 N N 0.016 118.712 118.700 -0.007 0.000 2.648 270 N HA -0.136 4.604 4.740 -0.001 0.000 0.265 270 N C -1.375 174.148 175.510 0.023 0.000 1.100 270 N CA 0.227 53.286 53.050 0.015 0.000 0.715 270 N CB 0.093 38.596 38.487 0.027 0.000 0.881 270 N HN 0.263 nan 8.380 nan 0.000 0.548 271 P HA -0.046 nan 4.420 nan 0.000 0.219 271 P C 1.587 178.916 177.300 0.047 0.000 1.150 271 P CA 1.537 64.652 63.100 0.026 0.000 0.814 271 P CB -0.096 31.617 31.700 0.021 0.000 0.787 272 G N 0.908 109.739 108.800 0.050 0.000 2.418 272 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 272 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 272 G C 1.894 176.841 174.900 0.078 0.000 1.158 272 G CA 0.814 45.955 45.100 0.068 0.000 0.771 272 G HN 0.272 nan 8.290 nan 0.000 0.545 273 R N 0.444 120.981 120.500 0.062 0.000 2.083 273 R HA -0.100 4.240 4.340 -0.001 0.000 0.237 273 R C 2.504 178.841 176.300 0.063 0.000 1.137 273 R CA 1.573 57.710 56.100 0.062 0.000 0.951 273 R CB -0.215 30.113 30.300 0.048 0.000 0.851 273 R HN 0.116 nan 8.270 nan 0.000 0.434 274 K N 0.651 121.079 120.400 0.048 0.000 2.044 274 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 274 K C 2.186 178.824 176.600 0.064 0.000 1.049 274 K CA 1.812 58.117 56.287 0.031 0.000 0.927 274 K CB -0.463 32.042 32.500 0.009 0.000 0.713 274 K HN 0.369 nan 8.250 nan 0.000 0.443 275 I N 0.867 121.500 120.570 0.106 0.000 2.113 275 I HA -0.305 3.864 4.170 -0.001 0.000 0.238 275 I C 2.682 178.950 176.117 0.252 0.000 1.070 275 I CA 1.308 62.726 61.300 0.197 0.000 1.332 275 I CB -0.309 37.840 38.000 0.248 0.000 1.044 275 I HN 0.138 nan 8.210 nan 0.000 0.402 276 M N 0.125 119.852 119.600 0.211 0.000 2.089 276 M HA -0.278 4.202 4.480 -0.001 0.000 0.257 276 M C 2.213 178.606 176.300 0.155 0.000 1.071 276 M CA 1.953 57.373 55.300 0.200 0.000 1.096 276 M CB -0.572 32.114 32.600 0.142 0.000 1.330 276 M HN 0.234 nan 8.290 nan 0.000 0.403 277 E N -0.251 120.015 120.200 0.110 0.000 2.077 277 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 277 E C 1.839 178.469 176.600 0.049 0.000 0.989 277 E CA 1.329 57.773 56.400 0.073 0.000 0.800 277 E CB -0.381 29.344 29.700 0.042 0.000 0.746 277 E HN 0.448 nan 8.360 nan 0.000 0.452 278 F N 1.412 121.270 119.950 -0.153 0.000 2.069 278 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 278 F C 1.811 177.428 175.800 -0.306 0.000 1.113 278 F CA 1.438 59.252 58.000 -0.310 0.000 1.214 278 F CB -0.623 38.060 39.000 -0.529 0.000 0.978 278 F HN -0.111 nan 8.300 nan 0.000 0.474 279 F N 0.521 120.169 119.950 -0.502 0.000 2.407 279 F HA -0.044 4.482 4.527 -0.000 0.000 0.299 279 F C 2.629 178.190 175.800 -0.398 0.000 1.097 279 F CA 1.122 58.738 58.000 -0.640 0.000 1.422 279 F CB -1.370 37.364 39.000 -0.443 0.000 1.067 279 F HN -0.084 nan 8.300 nan 0.000 0.539 280 S N 0.696 116.371 115.700 -0.040 0.000 2.374 280 S HA -0.214 4.255 4.470 -0.001 0.000 0.227 280 S C 2.087 176.769 174.600 0.137 0.000 1.037 280 S CA 1.251 59.495 58.200 0.074 0.000 1.024 280 S CB -0.685 62.626 63.200 0.185 0.000 0.861 280 S HN 0.354 nan 8.310 nan 0.000 0.456 281 L N 0.708 121.961 121.223 0.050 0.000 2.447 281 L HA -0.071 4.268 4.340 -0.001 0.000 0.225 281 L C 2.284 179.247 176.870 0.155 0.000 1.148 281 L CA 0.879 55.771 54.840 0.087 0.000 0.808 281 L CB -0.480 41.544 42.059 -0.058 0.000 0.928 281 L HN 0.217 nan 8.230 nan 0.000 0.448 282 R N -1.529 118.964 120.500 -0.012 0.000 2.275 282 R HA -0.045 4.295 4.340 -0.001 0.000 0.199 282 R C 1.349 177.652 176.300 0.005 0.000 0.989 282 R CA 0.447 56.515 56.100 -0.054 0.000 1.016 282 R CB 0.056 30.243 30.300 -0.188 0.000 0.918 282 R HN 0.266 nan 8.270 nan 0.000 0.473 283 Y N -1.137 119.251 120.300 0.146 0.000 2.511 283 Y HA 0.072 4.621 4.550 -0.001 0.000 0.279 283 Y C -0.019 175.874 175.900 -0.010 0.000 1.157 283 Y CA -0.402 57.713 58.100 0.025 0.000 1.300 283 Y CB -0.069 38.346 38.460 -0.075 0.000 1.052 283 Y HN -0.099 nan 8.280 nan 0.000 0.529 284 Y N 0.686 121.117 120.300 0.218 0.000 2.342 284 Y HA 0.155 4.705 4.550 -0.001 0.000 0.334 284 Y C 0.695 176.690 175.900 0.159 0.000 1.067 284 Y CA -1.420 56.807 58.100 0.212 0.000 1.128 284 Y CB 0.518 39.183 38.460 0.343 0.000 1.200 284 Y HN -0.040 nan 8.280 nan 0.000 0.464 285 N N 3.223 122.057 118.700 0.224 0.000 2.411 285 N HA -0.081 4.659 4.740 -0.001 0.000 0.265 285 N C 0.659 176.251 175.510 0.136 0.000 1.266 285 N CA -0.385 52.740 53.050 0.124 0.000 0.889 285 N CB 0.619 39.127 38.487 0.035 0.000 1.069 285 N HN 0.574 nan 8.380 nan 0.000 0.476 286 K N 2.798 123.287 120.400 0.148 0.000 2.209 286 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 286 K C 0.822 177.476 176.600 0.091 0.000 1.048 286 K CA 0.927 57.327 56.287 0.187 0.000 0.940 286 K CB -0.145 32.439 32.500 0.141 0.000 0.729 286 K HN 0.666 nan 8.250 nan 0.000 0.451 287 D N 0.638 121.040 120.400 0.003 0.000 2.158 287 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 287 D C 1.565 177.759 176.300 -0.176 0.000 0.995 287 D CA 0.941 54.910 54.000 -0.052 0.000 0.846 287 D CB 0.016 40.788 40.800 -0.046 0.000 0.941 287 D HN 0.057 nan 8.370 nan 0.000 0.456 288 M N -0.400 118.963 119.600 -0.395 0.000 2.706 288 M HA -0.056 4.424 4.480 -0.001 0.000 0.253 288 M C -0.366 175.324 176.300 -1.017 0.000 1.063 288 M CA 0.821 55.663 55.300 -0.763 0.000 1.067 288 M CB -0.265 31.704 32.600 -1.051 0.000 1.423 288 M HN -0.141 nan 8.290 nan 0.000 0.530 289 F N 0.000 119.960 119.950 0.017 0.000 2.286 289 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 289 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 289 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574