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 2om2_1_A DATA FIRST_RESID 30 DATA SEQUENCE GAREVKLLLL GAGESGKSTI VKQMKIIHEA GYSEEECKQY KAVVYSNTIQ DATA SEQUENCE SIIAIIRAMG RLKIDFGDSA RADDARQLFV LAGAAEEGFM TAELAGVIKR DATA SEQUENCE LWKDSGVQAC FNRSREYQLN DSAAYYLNDL DRIAQPNYIP TQQDVLRTRV DATA SEQUENCE KTTGIVETHF TFKDLHFKMF DVGGQRSERK KWIHCFEGVT AIIFCVALSD DATA SEQUENCE YDLVLAEDEE MNRMHESMKL FDSICNNKWF TDTSIILFLN KKDLFEEKIK DATA SEQUENCE KSPLTICYPE YAGSNTYEEA AAYIQCQFED LNKRKDTKEI YTHFTCATDT DATA SEQUENCE KNVQFVFDAV TDVIIKNNLK 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 4.019 3.960 0.098 0.000 0.244 30 G C 0.000 174.870 174.900 -0.050 0.000 0.946 30 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 31 A N 2.046 124.831 122.820 -0.059 0.000 2.770 31 A HA 0.524 4.903 4.320 0.098 0.000 0.292 31 A C 1.125 178.680 177.584 -0.049 0.000 1.604 31 A CA -0.048 51.902 52.037 -0.145 0.000 1.271 31 A CB -0.524 18.284 19.000 -0.320 0.000 1.075 31 A HN 0.752 nan 8.150 nan 0.000 0.573 32 R N 1.452 121.908 120.500 -0.074 0.000 2.774 32 R HA 0.326 4.724 4.340 0.098 0.000 0.269 32 R C 0.381 176.655 176.300 -0.044 0.000 1.068 32 R CA -0.295 55.779 56.100 -0.043 0.000 1.180 32 R CB 0.509 30.768 30.300 -0.068 0.000 1.077 32 R HN 0.709 nan 8.270 nan 0.000 0.513 33 E N 0.658 120.847 120.200 -0.019 0.000 2.301 33 E HA 0.227 4.636 4.350 0.098 0.000 0.275 33 E C -1.117 175.420 176.600 -0.104 0.000 1.030 33 E CA -0.633 55.753 56.400 -0.023 0.000 0.852 33 E CB 1.058 30.768 29.700 0.016 0.000 1.060 33 E HN 0.303 nan 8.360 nan 0.000 0.401 34 V N 5.669 125.469 119.914 -0.191 0.000 2.325 34 V HA 0.205 4.383 4.120 0.098 0.000 0.280 34 V C -0.142 175.910 176.094 -0.069 0.000 1.016 34 V CA -0.689 61.462 62.300 -0.248 0.000 0.818 34 V CB 1.173 32.575 31.823 -0.701 0.000 1.019 34 V HN 0.576 nan 8.190 nan 0.000 0.434 35 K N 4.620 125.043 120.400 0.038 0.000 2.262 35 K HA 0.525 4.904 4.320 0.098 0.000 0.282 35 K C -1.248 175.463 176.600 0.185 0.000 1.066 35 K CA -0.595 55.789 56.287 0.161 0.000 0.901 35 K CB 0.795 33.378 32.500 0.140 0.000 1.089 35 K HN 0.426 nan 8.250 nan 0.000 0.476 36 L N 5.342 126.723 121.223 0.263 0.000 2.296 36 L HA 0.385 4.784 4.340 0.098 0.000 0.286 36 L C -1.115 175.913 176.870 0.264 0.000 1.023 36 L CA -0.688 54.303 54.840 0.252 0.000 0.812 36 L CB 1.434 43.682 42.059 0.315 0.000 1.223 36 L HN 0.546 nan 8.230 nan 0.000 0.421 37 L N 5.356 126.696 121.223 0.196 0.000 2.305 37 L HA 0.543 4.942 4.340 0.098 0.000 0.284 37 L C -0.982 175.973 176.870 0.142 0.000 1.013 37 L CA -0.197 54.760 54.840 0.194 0.000 0.819 37 L CB 1.204 43.375 42.059 0.187 0.000 1.227 37 L HN 0.420 nan 8.230 nan 0.000 0.417 38 L N 6.320 127.619 121.223 0.128 0.000 2.276 38 L HA 0.506 4.904 4.340 0.098 0.000 0.286 38 L C -0.486 176.437 176.870 0.088 0.000 1.061 38 L CA -0.141 54.735 54.840 0.061 0.000 0.807 38 L CB 0.974 43.053 42.059 0.033 0.000 1.177 38 L HN 0.548 nan 8.230 nan 0.000 0.429 39 L N 2.478 123.724 121.223 0.038 0.000 2.327 39 L HA 0.981 5.380 4.340 0.098 0.000 0.258 39 L C 0.065 176.756 176.870 -0.298 0.000 1.024 39 L CA -0.768 54.094 54.840 0.036 0.000 0.825 39 L CB 2.278 44.467 42.059 0.216 0.000 1.386 39 L HN 0.729 nan 8.230 nan 0.000 0.417 40 G N 0.201 108.808 108.800 -0.321 0.000 2.333 40 G HA2 0.402 4.420 3.960 0.098 0.000 0.330 40 G HA3 0.402 4.420 3.960 0.098 0.000 0.330 40 G C -1.290 173.506 174.900 -0.173 0.000 1.465 40 G CA -0.308 44.462 45.100 -0.551 0.000 0.996 40 G HN 0.825 nan 8.290 nan 0.000 0.655 41 A N -0.373 122.379 122.820 -0.113 0.000 2.429 41 A HA 0.689 5.068 4.320 0.098 0.000 0.242 41 A C 1.413 179.001 177.584 0.006 0.000 1.088 41 A CA 0.975 53.014 52.037 0.004 0.000 0.784 41 A CB 0.000 19.028 19.000 0.046 0.000 1.038 41 A HN 2.394 nan 8.150 nan 0.000 0.501 42 G N -0.526 108.296 108.800 0.038 0.000 2.432 42 G HA2 0.407 4.426 3.960 0.098 0.000 0.239 42 G HA3 0.407 4.426 3.960 0.098 0.000 0.239 42 G C 0.256 175.174 174.900 0.030 0.000 1.291 42 G CA 0.542 45.665 45.100 0.038 0.000 0.863 42 G HN 0.966 nan 8.290 nan 0.000 0.560 43 E N -0.188 120.027 120.200 0.025 0.000 3.628 43 E HA -0.273 4.136 4.350 0.098 0.000 0.309 43 E C 1.745 178.354 176.600 0.014 0.000 0.839 43 E CA 1.275 57.689 56.400 0.023 0.000 1.123 43 E CB -1.838 27.881 29.700 0.032 0.000 1.568 43 E HN 0.827 nan 8.360 nan 0.000 0.440 44 S N -0.972 114.727 115.700 -0.002 0.000 2.527 44 S HA 0.292 4.821 4.470 0.098 0.000 0.222 44 S C 1.532 176.128 174.600 -0.007 0.000 0.985 44 S CA 1.111 59.301 58.200 -0.016 0.000 0.921 44 S CB 0.809 63.967 63.200 -0.071 0.000 0.772 44 S HN 0.956 nan 8.310 nan 0.000 0.529 45 G N 1.168 109.968 108.800 -0.001 0.000 2.159 45 G HA2 -0.198 3.821 3.960 0.098 0.000 0.170 45 G HA3 -0.198 3.821 3.960 0.098 0.000 0.170 45 G C 0.676 175.583 174.900 0.012 0.000 1.007 45 G CA 0.137 45.242 45.100 0.009 0.000 0.672 45 G HN 0.455 nan 8.290 nan 0.000 0.507 46 K N 0.700 121.100 120.400 -0.000 0.000 2.026 46 K HA -0.032 4.347 4.320 0.098 0.000 0.208 46 K C 2.605 179.207 176.600 0.003 0.000 1.048 46 K CA 1.702 57.989 56.287 0.001 0.000 0.929 46 K CB -0.262 32.236 32.500 -0.002 0.000 0.713 46 K HN 0.302 nan 8.250 nan 0.000 0.439 47 S N 0.639 116.341 115.700 0.003 0.000 2.382 47 S HA -0.130 4.399 4.470 0.098 0.000 0.228 47 S C 2.047 176.639 174.600 -0.012 0.000 1.027 47 S CA 1.731 59.932 58.200 0.001 0.000 0.991 47 S CB -0.392 62.813 63.200 0.008 0.000 0.823 47 S HN 0.348 nan 8.310 nan 0.000 0.469 48 T N 2.756 117.298 114.554 -0.020 0.000 2.746 48 T HA 0.004 4.413 4.350 0.098 0.000 0.267 48 T C 1.712 176.388 174.700 -0.040 0.000 1.039 48 T CA 0.873 62.948 62.100 -0.040 0.000 1.142 48 T CB -0.277 68.563 68.868 -0.046 0.000 0.866 48 T HN 0.216 nan 8.240 nan 0.000 0.444 49 I N 1.176 121.738 120.570 -0.013 0.000 2.286 49 I HA -0.106 4.122 4.170 0.098 0.000 0.248 49 I C 2.530 178.600 176.117 -0.077 0.000 1.115 49 I CA 0.974 62.265 61.300 -0.015 0.000 1.392 49 I CB -1.355 36.677 38.000 0.054 0.000 1.065 49 I HN 0.129 nan 8.210 nan 0.000 0.418 50 V N 1.072 120.953 119.914 -0.054 0.000 2.295 50 V HA -0.271 3.907 4.120 0.098 0.000 0.246 50 V C 2.444 178.491 176.094 -0.079 0.000 1.049 50 V CA 1.714 63.975 62.300 -0.065 0.000 1.024 50 V CB -0.678 31.124 31.823 -0.035 0.000 0.648 50 V HN 0.400 nan 8.190 nan 0.000 0.447 51 K N -0.627 119.747 120.400 -0.044 0.000 2.211 51 K HA -0.136 4.242 4.320 0.098 0.000 0.203 51 K C 2.262 178.829 176.600 -0.054 0.000 1.050 51 K CA 0.822 57.108 56.287 -0.001 0.000 0.945 51 K CB -0.128 32.389 32.500 0.028 0.000 0.732 51 K HN 0.441 nan 8.250 nan 0.000 0.451 52 Q N 0.019 119.746 119.800 -0.121 0.000 2.123 52 Q HA -0.032 4.367 4.340 0.098 0.000 0.199 52 Q C 2.095 177.910 176.000 -0.308 0.000 0.966 52 Q CA 0.981 56.675 55.803 -0.181 0.000 0.845 52 Q CB -0.013 28.623 28.738 -0.170 0.000 0.907 52 Q HN 0.321 nan 8.270 nan 0.000 0.439 53 M N 0.726 120.097 119.600 -0.382 0.000 2.108 53 M HA -0.166 4.372 4.480 0.098 0.000 0.261 53 M C 2.088 178.096 176.300 -0.487 0.000 1.066 53 M CA 1.428 56.356 55.300 -0.620 0.000 1.107 53 M CB -0.938 31.258 32.600 -0.672 0.000 1.356 53 M HN 0.128 nan 8.290 nan 0.000 0.406 54 K N 0.567 120.793 120.400 -0.290 0.000 2.057 54 K HA -0.115 4.264 4.320 0.098 0.000 0.207 54 K C 1.853 178.300 176.600 -0.255 0.000 1.049 54 K CA 1.219 57.362 56.287 -0.240 0.000 0.931 54 K CB -0.071 32.295 32.500 -0.224 0.000 0.714 54 K HN 0.271 nan 8.250 nan 0.000 0.440 55 I N 0.652 121.097 120.570 -0.209 0.000 2.353 55 I HA -0.221 4.008 4.170 0.098 0.000 0.248 55 I C 2.080 178.048 176.117 -0.247 0.000 1.119 55 I CA 0.936 62.138 61.300 -0.163 0.000 1.417 55 I CB -0.042 37.912 38.000 -0.076 0.000 1.078 55 I HN 0.182 nan 8.210 nan 0.000 0.421 56 I N -0.368 119.968 120.570 -0.389 0.000 2.429 56 I HA -0.175 4.053 4.170 0.098 0.000 0.247 56 I C 1.555 177.249 176.117 -0.705 0.000 1.099 56 I CA 1.226 62.178 61.300 -0.580 0.000 1.422 56 I CB -0.243 37.273 38.000 -0.806 0.000 1.112 56 I HN 0.198 nan 8.210 nan 0.000 0.430 57 H N -0.016 118.769 119.070 -0.475 0.000 2.594 57 H HA 0.308 4.922 4.556 0.097 0.000 0.279 57 H C 0.039 175.253 175.328 -0.190 0.000 1.042 57 H CA -0.140 55.674 56.048 -0.390 0.000 1.177 57 H CB 0.475 29.812 29.762 -0.709 0.000 1.524 57 H HN 0.324 nan 8.280 nan 0.000 0.537 58 E N -0.496 119.631 120.200 -0.122 0.000 2.475 58 E HA 0.557 4.965 4.350 0.098 0.000 0.221 58 E C 0.633 177.178 176.600 -0.092 0.000 0.793 58 E CA -0.414 55.950 56.400 -0.061 0.000 0.922 58 E CB 0.715 30.370 29.700 -0.075 0.000 1.778 58 E HN 0.069 nan 8.360 nan 0.000 0.392 59 A N 0.254 123.015 122.820 -0.098 0.000 2.119 59 A HA 0.292 4.670 4.320 0.098 0.000 0.216 59 A C 1.166 178.663 177.584 -0.144 0.000 1.152 59 A CA 1.554 53.532 52.037 -0.099 0.000 0.708 59 A CB -0.915 18.035 19.000 -0.083 0.000 0.805 59 A HN 0.738 nan 8.150 nan 0.000 0.460 60 G N -1.511 107.147 108.800 -0.237 0.000 2.512 60 G HA2 -0.232 3.787 3.960 0.098 0.000 0.254 60 G HA3 -0.232 3.787 3.960 0.098 0.000 0.254 60 G C -0.338 174.284 174.900 -0.464 0.000 1.199 60 G CA 0.218 45.146 45.100 -0.286 0.000 0.941 60 G HN 0.658 nan 8.290 nan 0.000 0.569 61 Y N 1.308 121.572 120.300 -0.059 0.000 2.350 61 Y HA 0.616 5.224 4.550 0.097 0.000 0.338 61 Y C 0.920 176.804 175.900 -0.028 0.000 0.961 61 Y CA -0.139 57.940 58.100 -0.036 0.000 1.100 61 Y CB 2.120 40.541 38.460 -0.064 0.000 1.179 61 Y HN 0.910 nan 8.280 nan 0.000 0.454 62 S N 0.691 116.456 115.700 0.108 0.000 2.632 62 S HA 0.156 4.685 4.470 0.098 0.000 0.267 62 S C 1.104 175.747 174.600 0.072 0.000 1.276 62 S CA -0.585 57.652 58.200 0.062 0.000 0.998 62 S CB 1.467 64.688 63.200 0.034 0.000 0.953 62 S HN 0.885 nan 8.310 nan 0.000 0.547 63 E N 0.191 120.412 120.200 0.035 0.000 2.160 63 E HA -0.234 4.174 4.350 0.098 0.000 0.195 63 E C 1.693 178.304 176.600 0.019 0.000 0.991 63 E CA 1.405 57.814 56.400 0.016 0.000 0.810 63 E CB -0.120 29.579 29.700 -0.001 0.000 0.742 63 E HN 0.785 nan 8.360 nan 0.000 0.466 64 E N 0.959 121.175 120.200 0.027 0.000 2.106 64 E HA -0.188 4.221 4.350 0.098 0.000 0.192 64 E C 1.561 178.191 176.600 0.049 0.000 0.984 64 E CA 1.535 57.950 56.400 0.024 0.000 0.806 64 E CB 0.018 29.729 29.700 0.019 0.000 0.750 64 E HN 0.374 nan 8.360 nan 0.000 0.458 65 E N -0.760 119.498 120.200 0.096 0.000 2.107 65 E HA -0.118 4.291 4.350 0.098 0.000 0.191 65 E C 2.270 179.020 176.600 0.250 0.000 0.982 65 E CA 1.034 57.542 56.400 0.180 0.000 0.809 65 E CB -0.181 29.677 29.700 0.264 0.000 0.756 65 E HN 0.332 nan 8.360 nan 0.000 0.459 66 C N 1.439 120.841 119.300 0.169 0.000 2.413 66 C HA -0.116 4.402 4.460 0.098 0.000 0.276 66 C C 2.382 177.405 174.990 0.056 0.000 1.236 66 C CA 0.701 59.779 59.018 0.100 0.000 1.735 66 C CB -0.658 27.070 27.740 -0.020 0.000 2.031 66 C HN 0.391 nan 8.230 nan 0.000 0.474 67 K N 0.405 120.801 120.400 -0.008 0.000 2.160 67 K HA -0.192 4.186 4.320 0.098 0.000 0.206 67 K C 2.071 178.647 176.600 -0.039 0.000 1.047 67 K CA 1.161 57.412 56.287 -0.059 0.000 0.930 67 K CB -0.220 32.254 32.500 -0.043 0.000 0.720 67 K HN 0.548 nan 8.250 nan 0.000 0.450 68 Q N -0.352 119.441 119.800 -0.012 0.000 2.291 68 Q HA -0.132 4.266 4.340 0.098 0.000 0.206 68 Q C 1.359 177.241 176.000 -0.197 0.000 0.976 68 Q CA 1.411 57.152 55.803 -0.103 0.000 0.875 68 Q CB -0.173 28.479 28.738 -0.144 0.000 0.927 68 Q HN 0.522 nan 8.270 nan 0.000 0.450 69 Y N 0.394 120.639 120.300 -0.091 0.000 2.490 69 Y HA 0.052 4.661 4.550 0.098 0.000 0.281 69 Y C 2.193 177.999 175.900 -0.158 0.000 1.174 69 Y CA 0.184 58.219 58.100 -0.109 0.000 1.295 69 Y CB 0.149 38.535 38.460 -0.123 0.000 1.062 69 Y HN 0.011 nan 8.280 nan 0.000 0.522 70 K N 0.819 121.168 120.400 -0.084 0.000 2.074 70 K HA -0.247 4.131 4.320 0.098 0.000 0.209 70 K C 2.241 178.654 176.600 -0.312 0.000 1.048 70 K CA 1.415 57.558 56.287 -0.240 0.000 0.926 70 K CB -0.181 32.196 32.500 -0.205 0.000 0.713 70 K HN 0.294 nan 8.250 nan 0.000 0.444 71 A N 0.290 123.041 122.820 -0.115 0.000 1.898 71 A HA -0.111 4.267 4.320 0.098 0.000 0.216 71 A C 2.201 179.769 177.584 -0.027 0.000 1.181 71 A CA 1.602 53.628 52.037 -0.018 0.000 0.620 71 A CB -0.647 18.357 19.000 0.008 0.000 0.819 71 A HN 0.258 nan 8.150 nan 0.000 0.442 72 V N -0.491 119.395 119.914 -0.045 0.000 2.548 72 V HA -0.123 4.055 4.120 0.098 0.000 0.249 72 V C 2.344 178.392 176.094 -0.078 0.000 1.055 72 V CA 1.905 64.195 62.300 -0.015 0.000 1.065 72 V CB -0.185 31.666 31.823 0.047 0.000 0.681 72 V HN 0.299 nan 8.190 nan 0.000 0.462 73 V N -0.183 119.630 119.914 -0.169 0.000 2.295 73 V HA -0.238 3.940 4.120 0.098 0.000 0.246 73 V C 2.304 178.156 176.094 -0.402 0.000 1.049 73 V CA 2.456 64.506 62.300 -0.417 0.000 1.024 73 V CB -0.811 30.792 31.823 -0.367 0.000 0.648 73 V HN 0.636 nan 8.190 nan 0.000 0.447 74 Y N -0.149 120.030 120.300 -0.201 0.000 2.242 74 Y HA -0.120 4.489 4.550 0.097 0.000 0.291 74 Y C 2.901 178.706 175.900 -0.157 0.000 1.137 74 Y CA 1.114 59.099 58.100 -0.192 0.000 1.181 74 Y CB -1.158 37.230 38.460 -0.120 0.000 0.989 74 Y HN 0.220 nan 8.280 nan 0.000 0.527 75 S N 0.076 115.805 115.700 0.047 0.000 2.356 75 S HA -0.206 4.323 4.470 0.098 0.000 0.223 75 S C 1.845 176.440 174.600 -0.009 0.000 1.032 75 S CA 1.742 59.953 58.200 0.018 0.000 1.005 75 S CB -0.496 62.718 63.200 0.023 0.000 0.867 75 S HN 0.624 nan 8.310 nan 0.000 0.449 76 N N -0.272 118.406 118.700 -0.038 0.000 2.166 76 N HA -0.084 4.715 4.740 0.098 0.000 0.186 76 N C 1.677 177.182 175.510 -0.008 0.000 1.019 76 N CA 1.676 54.726 53.050 -0.000 0.000 0.856 76 N CB -0.264 38.244 38.487 0.035 0.000 0.993 76 N HN 0.372 nan 8.380 nan 0.000 0.426 77 T N 1.394 115.877 114.554 -0.118 0.000 2.708 77 T HA -0.065 4.344 4.350 0.098 0.000 0.266 77 T C 1.965 176.619 174.700 -0.076 0.000 1.037 77 T CA 0.854 62.897 62.100 -0.096 0.000 1.146 77 T CB -0.176 68.599 68.868 -0.154 0.000 0.865 77 T HN 0.193 nan 8.240 nan 0.000 0.435 78 I N 0.913 121.440 120.570 -0.073 0.000 2.315 78 I HA -0.170 4.059 4.170 0.098 0.000 0.248 78 I C 2.736 178.815 176.117 -0.063 0.000 1.117 78 I CA 1.203 62.449 61.300 -0.090 0.000 1.404 78 I CB -0.432 37.512 38.000 -0.093 0.000 1.071 78 I HN 0.296 nan 8.210 nan 0.000 0.419 79 Q N 0.270 120.060 119.800 -0.017 0.000 2.124 79 Q HA -0.158 4.240 4.340 0.098 0.000 0.202 79 Q C 2.423 178.448 176.000 0.041 0.000 0.977 79 Q CA 1.773 57.588 55.803 0.020 0.000 0.850 79 Q CB -0.125 28.640 28.738 0.045 0.000 0.901 79 Q HN 0.415 nan 8.270 nan 0.000 0.429 80 S N 0.828 116.552 115.700 0.040 0.000 2.348 80 S HA -0.151 4.377 4.470 0.098 0.000 0.221 80 S C 1.888 176.527 174.600 0.065 0.000 1.033 80 S CA 1.070 59.311 58.200 0.067 0.000 1.010 80 S CB -0.241 62.986 63.200 0.044 0.000 0.891 80 S HN 0.272 nan 8.310 nan 0.000 0.442 81 I N 1.875 122.444 120.570 -0.001 0.000 2.286 81 I HA -0.078 4.150 4.170 0.098 0.000 0.248 81 I C 1.808 177.948 176.117 0.038 0.000 1.115 81 I CA 1.058 62.373 61.300 0.025 0.000 1.392 81 I CB -0.304 37.678 38.000 -0.030 0.000 1.065 81 I HN 0.261 nan 8.210 nan 0.000 0.418 82 I N 0.202 120.760 120.570 -0.021 0.000 2.226 82 I HA -0.283 3.945 4.170 0.098 0.000 0.245 82 I C 2.573 178.753 176.117 0.105 0.000 1.100 82 I CA 1.202 62.498 61.300 -0.006 0.000 1.374 82 I CB -0.638 37.332 38.000 -0.051 0.000 1.057 82 I HN 0.281 nan 8.210 nan 0.000 0.413 83 A N 1.259 124.142 122.820 0.105 0.000 1.883 83 A HA -0.202 4.177 4.320 0.098 0.000 0.217 83 A C 2.266 179.888 177.584 0.062 0.000 1.186 83 A CA 1.596 53.703 52.037 0.117 0.000 0.624 83 A CB -0.834 18.271 19.000 0.174 0.000 0.822 83 A HN 0.388 nan 8.150 nan 0.000 0.444 84 I N -0.085 120.566 120.570 0.134 0.000 2.226 84 I HA -0.228 4.000 4.170 0.098 0.000 0.245 84 I C 2.159 178.286 176.117 0.017 0.000 1.100 84 I CA 0.826 62.194 61.300 0.113 0.000 1.374 84 I CB -0.337 37.848 38.000 0.307 0.000 1.057 84 I HN 0.251 nan 8.210 nan 0.000 0.413 85 I N 0.589 121.217 120.570 0.096 0.000 2.179 85 I HA -0.229 3.999 4.170 0.098 0.000 0.242 85 I C 2.676 178.828 176.117 0.059 0.000 1.088 85 I CA 1.492 62.869 61.300 0.130 0.000 1.357 85 I CB -1.262 36.889 38.000 0.253 0.000 1.051 85 I HN 0.273 nan 8.210 nan 0.000 0.409 86 R N 0.889 121.426 120.500 0.061 0.000 2.091 86 R HA -0.102 4.296 4.340 0.098 0.000 0.238 86 R C 2.252 178.485 176.300 -0.113 0.000 1.136 86 R CA 1.527 57.633 56.100 0.010 0.000 0.959 86 R CB -0.809 29.512 30.300 0.035 0.000 0.856 86 R HN 0.388 nan 8.270 nan 0.000 0.437 87 A N 0.912 123.570 122.820 -0.270 0.000 1.972 87 A HA -0.130 4.248 4.320 0.098 0.000 0.219 87 A C 2.278 179.696 177.584 -0.277 0.000 1.169 87 A CA 1.326 53.087 52.037 -0.460 0.000 0.635 87 A CB -0.400 17.823 19.000 -1.296 0.000 0.810 87 A HN 0.206 nan 8.150 nan 0.000 0.446 88 M N -0.623 118.847 119.600 -0.216 0.000 2.159 88 M HA -0.115 4.424 4.480 0.098 0.000 0.263 88 M C 2.261 178.465 176.300 -0.160 0.000 1.063 88 M CA 1.435 56.619 55.300 -0.193 0.000 1.110 88 M CB -0.524 31.911 32.600 -0.274 0.000 1.374 88 M HN 0.512 nan 8.290 nan 0.000 0.411 89 G N 0.143 108.870 108.800 -0.121 0.000 2.394 89 G HA2 -0.151 3.867 3.960 0.098 0.000 0.214 89 G HA3 -0.151 3.867 3.960 0.098 0.000 0.214 89 G C 1.651 176.510 174.900 -0.067 0.000 1.176 89 G CA 0.389 45.441 45.100 -0.080 0.000 0.786 89 G HN 0.360 nan 8.290 nan 0.000 0.533 90 R N -0.161 120.295 120.500 -0.073 0.000 2.073 90 R HA 0.109 4.508 4.340 0.098 0.000 0.234 90 R C 2.429 178.703 176.300 -0.044 0.000 1.134 90 R CA 0.907 56.976 56.100 -0.052 0.000 0.952 90 R CB -0.469 29.800 30.300 -0.053 0.000 0.850 90 R HN 0.301 nan 8.270 nan 0.000 0.433 91 L N 0.725 121.912 121.223 -0.058 0.000 2.610 91 L HA 0.046 4.445 4.340 0.098 0.000 0.232 91 L C 0.343 177.188 176.870 -0.041 0.000 1.149 91 L CA 0.048 54.867 54.840 -0.033 0.000 0.872 91 L CB -0.114 41.934 42.059 -0.019 0.000 0.992 91 L HN 0.110 nan 8.230 nan 0.000 0.447 92 K N 1.409 121.773 120.400 -0.059 0.000 3.393 92 K HA -0.176 4.203 4.320 0.098 0.000 0.272 92 K C -0.792 175.764 176.600 -0.073 0.000 1.004 92 K CA 0.473 56.724 56.287 -0.061 0.000 0.764 92 K CB -1.661 30.817 32.500 -0.037 0.000 1.373 92 K HN 0.322 nan 8.250 nan 0.000 0.458 93 I N 2.092 122.594 120.570 -0.113 0.000 2.362 93 I HA 0.256 4.484 4.170 0.098 0.000 0.289 93 I C 0.423 176.412 176.117 -0.215 0.000 0.994 93 I CA -0.968 60.258 61.300 -0.124 0.000 1.158 93 I CB 1.272 39.207 38.000 -0.108 0.000 1.315 93 I HN 0.175 nan 8.210 nan 0.000 0.451 94 D N 5.439 125.744 120.400 -0.157 0.000 2.329 94 D HA 0.264 4.962 4.640 0.098 0.000 0.246 94 D C -0.272 175.919 176.300 -0.182 0.000 1.111 94 D CA -0.052 53.843 54.000 -0.175 0.000 0.941 94 D CB 1.051 41.828 40.800 -0.039 0.000 1.169 94 D HN 0.069 nan 8.370 nan 0.000 0.441 95 F N 0.237 120.197 119.950 0.016 0.000 2.459 95 F HA 0.202 4.788 4.527 0.098 0.000 0.346 95 F C 1.923 177.727 175.800 0.007 0.000 1.128 95 F CA -0.190 57.819 58.000 0.015 0.000 1.268 95 F CB 0.533 39.544 39.000 0.018 0.000 1.161 95 F HN 0.396 nan 8.300 nan 0.000 0.583 96 G N 0.451 109.372 108.800 0.200 0.000 2.422 96 G HA2 -0.166 3.853 3.960 0.098 0.000 0.218 96 G HA3 -0.166 3.853 3.960 0.098 0.000 0.218 96 G C 0.038 174.995 174.900 0.095 0.000 1.146 96 G CA 0.701 45.862 45.100 0.103 0.000 0.769 96 G HN 0.578 nan 8.290 nan 0.000 0.547 97 D N -0.803 119.666 120.400 0.114 0.000 2.502 97 D HA 0.305 5.003 4.640 0.098 0.000 0.249 97 D C 1.062 177.399 176.300 0.061 0.000 1.092 97 D CA -0.378 53.658 54.000 0.060 0.000 0.839 97 D CB 1.861 42.669 40.800 0.014 0.000 1.264 97 D HN -0.060 nan 8.370 nan 0.000 0.511 98 S N 2.776 118.510 115.700 0.056 0.000 2.420 98 S HA -0.206 4.323 4.470 0.098 0.000 0.237 98 S C 1.863 176.446 174.600 -0.029 0.000 1.023 98 S CA 1.758 59.989 58.200 0.052 0.000 0.991 98 S CB -0.052 63.174 63.200 0.043 0.000 0.792 98 S HN 0.594 nan 8.310 nan 0.000 0.488 99 A N 1.920 124.706 122.820 -0.057 0.000 1.972 99 A HA -0.044 4.334 4.320 0.098 0.000 0.219 99 A C 2.109 179.577 177.584 -0.193 0.000 1.169 99 A CA 0.975 52.956 52.037 -0.094 0.000 0.635 99 A CB -0.486 18.473 19.000 -0.067 0.000 0.810 99 A HN 0.459 nan 8.150 nan 0.000 0.446 100 R N -0.042 120.272 120.500 -0.310 0.000 2.200 100 R HA -0.103 4.296 4.340 0.098 0.000 0.234 100 R C 2.191 177.988 176.300 -0.839 0.000 1.127 100 R CA 1.174 56.926 56.100 -0.580 0.000 0.989 100 R CB -1.183 28.670 30.300 -0.745 0.000 0.869 100 R HN 0.564 nan 8.270 nan 0.000 0.459 101 A N 1.522 123.942 122.820 -0.666 0.000 1.902 101 A HA -0.171 4.207 4.320 0.098 0.000 0.217 101 A C 1.719 179.209 177.584 -0.156 0.000 1.181 101 A CA 1.647 53.475 52.037 -0.347 0.000 0.623 101 A CB -0.254 18.729 19.000 -0.030 0.000 0.818 101 A HN 0.212 nan 8.150 nan 0.000 0.443 102 D N -0.150 120.171 120.400 -0.132 0.000 2.178 102 D HA -0.112 4.587 4.640 0.098 0.000 0.202 102 D C 1.052 177.313 176.300 -0.066 0.000 0.974 102 D CA 1.208 55.169 54.000 -0.065 0.000 0.841 102 D CB -0.282 40.486 40.800 -0.054 0.000 0.953 102 D HN 0.353 nan 8.370 nan 0.000 0.478 103 D N 1.022 121.347 120.400 -0.126 0.000 2.117 103 D HA -0.085 4.614 4.640 0.098 0.000 0.197 103 D C 2.130 178.393 176.300 -0.061 0.000 0.987 103 D CA 0.956 54.894 54.000 -0.103 0.000 0.829 103 D CB -0.219 40.496 40.800 -0.141 0.000 0.961 103 D HN 0.079 nan 8.370 nan 0.000 0.460 104 A N 1.084 123.861 122.820 -0.072 0.000 1.883 104 A HA -0.223 4.156 4.320 0.098 0.000 0.217 104 A C 2.206 179.937 177.584 0.245 0.000 1.186 104 A CA 1.512 53.604 52.037 0.091 0.000 0.624 104 A CB -0.494 18.628 19.000 0.202 0.000 0.822 104 A HN 0.133 nan 8.150 nan 0.000 0.444 105 R N -1.125 119.487 120.500 0.187 0.000 2.081 105 R HA -0.166 4.233 4.340 0.098 0.000 0.235 105 R C 2.569 178.980 176.300 0.186 0.000 1.131 105 R CA 1.633 57.863 56.100 0.217 0.000 0.960 105 R CB -0.320 30.037 30.300 0.094 0.000 0.856 105 R HN 0.774 nan 8.270 nan 0.000 0.436 106 Q N 0.719 120.569 119.800 0.082 0.000 2.124 106 Q HA -0.178 4.221 4.340 0.098 0.000 0.202 106 Q C 2.092 178.105 176.000 0.022 0.000 0.977 106 Q CA 1.173 56.999 55.803 0.039 0.000 0.850 106 Q CB -0.045 28.692 28.738 -0.003 0.000 0.901 106 Q HN 0.190 nan 8.270 nan 0.000 0.429 107 L N 0.010 121.225 121.223 -0.015 0.000 2.013 107 L HA -0.190 4.208 4.340 0.098 0.000 0.212 107 L C 1.745 178.508 176.870 -0.178 0.000 1.073 107 L CA 1.893 56.648 54.840 -0.143 0.000 0.753 107 L CB -0.682 41.223 42.059 -0.257 0.000 0.890 107 L HN 0.245 nan 8.230 nan 0.000 0.432 108 F N -1.478 118.473 119.950 0.002 0.000 2.186 108 F HA -0.136 4.449 4.527 0.097 0.000 0.299 108 F C 2.305 178.106 175.800 0.002 0.000 1.090 108 F CA 1.450 59.454 58.000 0.006 0.000 1.307 108 F CB -0.757 38.251 39.000 0.014 0.000 1.019 108 F HN -0.084 nan 8.300 nan 0.000 0.489 109 V N -0.044 119.968 119.914 0.163 0.000 2.346 109 V HA -0.228 3.951 4.120 0.098 0.000 0.244 109 V C 2.341 178.461 176.094 0.044 0.000 1.037 109 V CA 1.331 63.686 62.300 0.091 0.000 1.029 109 V CB -0.668 31.195 31.823 0.067 0.000 0.663 109 V HN 0.259 nan 8.190 nan 0.000 0.454 110 L N 0.402 121.634 121.223 0.015 0.000 2.012 110 L HA -0.200 4.199 4.340 0.098 0.000 0.210 110 L C 2.761 179.618 176.870 -0.022 0.000 1.073 110 L CA 1.790 56.622 54.840 -0.013 0.000 0.748 110 L CB -0.870 41.165 42.059 -0.039 0.000 0.891 110 L HN 0.375 nan 8.230 nan 0.000 0.431 111 A N 0.286 123.083 122.820 -0.038 0.000 1.933 111 A HA -0.122 4.257 4.320 0.098 0.000 0.218 111 A C 2.348 179.932 177.584 0.000 0.000 1.175 111 A CA 1.683 53.694 52.037 -0.044 0.000 0.628 111 A CB -1.189 17.760 19.000 -0.086 0.000 0.814 111 A HN 0.460 nan 8.150 nan 0.000 0.444 112 G N -1.431 107.387 108.800 0.031 0.000 2.559 112 G HA2 0.180 4.198 3.960 0.098 0.000 0.216 112 G HA3 0.180 4.198 3.960 0.098 0.000 0.216 112 G C 1.191 176.110 174.900 0.033 0.000 1.126 112 G CA 1.119 46.246 45.100 0.046 0.000 0.778 112 G HN 0.843 nan 8.290 nan 0.000 0.543 113 A N -0.512 122.323 122.820 0.024 0.000 2.324 113 A HA 0.769 5.147 4.320 0.098 0.000 0.220 113 A C 1.387 178.984 177.584 0.021 0.000 1.209 113 A CA 0.769 52.819 52.037 0.022 0.000 0.918 113 A CB 0.117 19.128 19.000 0.019 0.000 0.959 113 A HN 0.616 nan 8.150 nan 0.000 0.507 114 A N 1.398 124.227 122.820 0.015 0.000 2.462 114 A HA 0.434 4.812 4.320 0.098 0.000 0.243 114 A C 0.270 177.879 177.584 0.041 0.000 1.076 114 A CA 0.024 52.073 52.037 0.021 0.000 0.773 114 A CB -0.213 18.779 19.000 -0.014 0.000 1.010 114 A HN 0.628 nan 8.150 nan 0.000 0.493 115 E N 2.635 122.876 120.200 0.068 0.000 2.289 115 E HA 0.287 4.695 4.350 0.098 0.000 0.278 115 E C -0.755 175.907 176.600 0.104 0.000 1.032 115 E CA -0.531 55.914 56.400 0.074 0.000 0.854 115 E CB 0.623 30.364 29.700 0.069 0.000 1.046 115 E HN 0.618 nan 8.360 nan 0.000 0.409 116 E N 2.132 122.382 120.200 0.085 0.000 2.480 116 E HA 0.107 4.515 4.350 0.098 0.000 0.258 116 E C 0.670 177.357 176.600 0.145 0.000 0.984 116 E CA 0.927 57.388 56.400 0.101 0.000 0.930 116 E CB 0.417 30.154 29.700 0.061 0.000 0.936 116 E HN 0.950 nan 8.360 nan 0.000 0.466 117 G N 2.980 111.918 108.800 0.229 0.000 2.253 117 G HA2 -0.254 3.765 3.960 0.098 0.000 0.209 117 G HA3 -0.254 3.765 3.960 0.098 0.000 0.209 117 G C -0.352 174.847 174.900 0.498 0.000 0.997 117 G CA -0.361 44.905 45.100 0.277 0.000 0.640 117 G HN 0.467 nan 8.290 nan 0.000 0.496 118 F N 0.822 120.911 119.950 0.231 0.000 2.576 118 F HA 0.847 5.433 4.527 0.098 0.000 0.313 118 F C -0.328 175.374 175.800 -0.162 0.000 1.078 118 F CA -1.241 56.841 58.000 0.136 0.000 0.921 118 F CB 2.017 41.054 39.000 0.061 0.000 1.232 118 F HN 0.082 nan 8.300 nan 0.000 0.459 119 M N 5.425 124.398 119.600 -1.046 0.000 2.142 119 M HA 0.334 4.872 4.480 0.098 0.000 0.299 119 M C -0.764 175.110 176.300 -0.711 0.000 0.960 119 M CA -0.492 54.274 55.300 -0.891 0.000 0.920 119 M CB 1.355 33.210 32.600 -1.242 0.000 1.541 119 M HN 0.794 nan 8.290 nan 0.000 0.429 120 T N 1.966 116.339 114.554 -0.301 0.000 2.856 120 T HA 0.399 4.808 4.350 0.098 0.000 0.306 120 T C 1.174 175.781 174.700 -0.156 0.000 1.062 120 T CA -0.043 61.988 62.100 -0.116 0.000 1.083 120 T CB 1.247 70.113 68.868 -0.003 0.000 0.984 120 T HN 0.774 nan 8.240 nan 0.000 0.542 121 A N 0.769 123.539 122.820 -0.083 0.000 2.019 121 A HA -0.047 4.331 4.320 0.098 0.000 0.219 121 A C 2.245 179.783 177.584 -0.076 0.000 1.164 121 A CA 1.812 53.801 52.037 -0.081 0.000 0.644 121 A CB -0.995 17.983 19.000 -0.036 0.000 0.805 121 A HN 0.990 nan 8.150 nan 0.000 0.449 122 E N -0.221 119.942 120.200 -0.061 0.000 2.015 122 E HA -0.148 4.261 4.350 0.098 0.000 0.191 122 E C 1.797 178.349 176.600 -0.079 0.000 0.991 122 E CA 1.293 57.660 56.400 -0.055 0.000 0.802 122 E CB -0.432 29.246 29.700 -0.037 0.000 0.759 122 E HN 0.359 nan 8.360 nan 0.000 0.447 123 L N 0.452 121.613 121.223 -0.103 0.000 2.083 123 L HA -0.028 4.371 4.340 0.098 0.000 0.209 123 L C 2.178 178.960 176.870 -0.146 0.000 1.083 123 L CA 2.220 56.983 54.840 -0.128 0.000 0.752 123 L CB -1.097 40.866 42.059 -0.161 0.000 0.899 123 L HN 0.227 nan 8.230 nan 0.000 0.433 124 A N -0.598 122.119 122.820 -0.171 0.000 1.883 124 A HA -0.130 4.249 4.320 0.098 0.000 0.217 124 A C 2.356 179.876 177.584 -0.107 0.000 1.186 124 A CA 1.759 53.697 52.037 -0.166 0.000 0.624 124 A CB -1.579 17.314 19.000 -0.179 0.000 0.822 124 A HN 0.522 nan 8.150 nan 0.000 0.444 125 G N -0.684 108.064 108.800 -0.086 0.000 2.421 125 G HA2 -0.094 3.925 3.960 0.098 0.000 0.216 125 G HA3 -0.094 3.925 3.960 0.098 0.000 0.216 125 G C 1.520 176.388 174.900 -0.053 0.000 1.171 125 G CA 1.189 46.253 45.100 -0.059 0.000 0.775 125 G HN 0.322 nan 8.290 nan 0.000 0.543 126 V N 1.250 121.126 119.914 -0.064 0.000 2.287 126 V HA -0.206 3.972 4.120 0.098 0.000 0.248 126 V C 2.795 178.858 176.094 -0.051 0.000 1.053 126 V CA 1.739 64.002 62.300 -0.062 0.000 1.027 126 V CB -0.395 31.384 31.823 -0.073 0.000 0.646 126 V HN 0.404 nan 8.190 nan 0.000 0.447 127 I N -0.709 119.823 120.570 -0.062 0.000 2.202 127 I HA -0.228 4.000 4.170 0.098 0.000 0.242 127 I C 2.570 178.703 176.117 0.027 0.000 1.091 127 I CA 1.555 62.830 61.300 -0.041 0.000 1.368 127 I CB -0.453 37.489 38.000 -0.096 0.000 1.058 127 I HN 0.246 nan 8.210 nan 0.000 0.410 128 K N 0.564 120.970 120.400 0.010 0.000 2.103 128 K HA -0.162 4.216 4.320 0.098 0.000 0.207 128 K C 2.282 178.927 176.600 0.074 0.000 1.048 128 K CA 1.306 57.630 56.287 0.063 0.000 0.930 128 K CB -0.122 32.387 32.500 0.016 0.000 0.716 128 K HN 0.297 nan 8.250 nan 0.000 0.444 129 R N 0.540 121.055 120.500 0.025 0.000 2.075 129 R HA -0.050 4.348 4.340 0.098 0.000 0.232 129 R C 2.382 178.699 176.300 0.027 0.000 1.126 129 R CA 0.975 57.079 56.100 0.007 0.000 0.963 129 R CB -0.311 29.973 30.300 -0.027 0.000 0.858 129 R HN 0.160 nan 8.270 nan 0.000 0.435 130 L N -0.470 120.784 121.223 0.052 0.000 2.005 130 L HA -0.174 4.225 4.340 0.098 0.000 0.207 130 L C 2.473 179.457 176.870 0.190 0.000 1.072 130 L CA 1.227 56.130 54.840 0.104 0.000 0.744 130 L CB -0.556 41.566 42.059 0.105 0.000 0.895 130 L HN 0.434 nan 8.230 nan 0.000 0.433 131 W N 1.782 123.073 121.300 -0.015 0.000 2.350 131 W HA -0.268 4.450 4.660 0.096 0.000 0.289 131 W C 2.376 178.873 176.519 -0.036 0.000 1.215 131 W CA 1.564 58.886 57.345 -0.038 0.000 1.236 131 W CB 0.119 29.532 29.460 -0.077 0.000 1.130 131 W HN 0.178 nan 8.180 nan 0.000 0.541 132 K N 0.991 121.358 120.400 -0.055 0.000 2.228 132 K HA -0.134 4.245 4.320 0.098 0.000 0.202 132 K C 0.211 176.737 176.600 -0.124 0.000 1.051 132 K CA 0.724 56.914 56.287 -0.162 0.000 0.960 132 K CB -0.425 32.038 32.500 -0.061 0.000 0.743 132 K HN -0.137 nan 8.250 nan 0.000 0.458 133 D N 0.334 120.714 120.400 -0.033 0.000 2.525 133 D HA -0.081 4.618 4.640 0.098 0.000 0.235 133 D C 0.992 177.289 176.300 -0.005 0.000 1.137 133 D CA 0.396 54.410 54.000 0.024 0.000 0.868 133 D CB 1.216 42.101 40.800 0.142 0.000 1.180 133 D HN 0.246 nan 8.370 nan 0.000 0.465 134 S N 1.973 117.675 115.700 0.002 0.000 2.402 134 S HA -0.088 4.440 4.470 0.098 0.000 0.229 134 S C 2.055 176.663 174.600 0.013 0.000 1.021 134 S CA 0.707 58.899 58.200 -0.013 0.000 0.974 134 S CB -0.396 62.800 63.200 -0.007 0.000 0.800 134 S HN 0.574 nan 8.310 nan 0.000 0.484 135 G N 1.356 110.187 108.800 0.052 0.000 2.402 135 G HA2 -0.065 3.953 3.960 0.098 0.000 0.216 135 G HA3 -0.065 3.953 3.960 0.098 0.000 0.216 135 G C 1.424 176.339 174.900 0.024 0.000 1.162 135 G CA 0.830 45.944 45.100 0.024 0.000 0.777 135 G HN 0.459 nan 8.290 nan 0.000 0.539 136 V N 0.435 120.404 119.914 0.092 0.000 2.343 136 V HA -0.173 4.006 4.120 0.098 0.000 0.247 136 V C 2.999 179.162 176.094 0.116 0.000 1.051 136 V CA 1.753 64.132 62.300 0.131 0.000 1.036 136 V CB -0.297 31.650 31.823 0.207 0.000 0.654 136 V HN 0.269 nan 8.190 nan 0.000 0.451 137 Q N -0.289 119.515 119.800 0.006 0.000 2.124 137 Q HA -0.106 4.292 4.340 0.098 0.000 0.202 137 Q C 2.427 178.494 176.000 0.112 0.000 0.977 137 Q CA 1.804 57.595 55.803 -0.020 0.000 0.850 137 Q CB -0.652 27.991 28.738 -0.159 0.000 0.901 137 Q HN 0.655 nan 8.270 nan 0.000 0.429 138 A N 0.062 122.922 122.820 0.065 0.000 1.902 138 A HA -0.197 4.182 4.320 0.098 0.000 0.217 138 A C 2.497 180.139 177.584 0.097 0.000 1.181 138 A CA 1.566 53.639 52.037 0.060 0.000 0.623 138 A CB -1.114 17.901 19.000 0.025 0.000 0.818 138 A HN 0.509 nan 8.150 nan 0.000 0.443 139 C N -1.635 117.740 119.300 0.124 0.000 2.466 139 C HA -0.031 4.487 4.460 0.098 0.000 0.278 139 C C 2.427 177.607 174.990 0.318 0.000 1.288 139 C CA 0.988 60.114 59.018 0.180 0.000 1.722 139 C CB -1.543 26.261 27.740 0.106 0.000 2.017 139 C HN 0.661 nan 8.230 nan 0.000 0.488 140 F N 2.600 122.672 119.950 0.203 0.000 2.161 140 F HA -0.089 4.497 4.527 0.099 0.000 0.300 140 F C 2.003 177.889 175.800 0.143 0.000 1.089 140 F CA 2.079 60.228 58.000 0.248 0.000 1.282 140 F CB -0.638 38.511 39.000 0.247 0.000 1.010 140 F HN 0.252 nan 8.300 nan 0.000 0.485 141 N N 0.585 119.282 118.700 -0.006 0.000 2.550 141 N HA -0.046 4.752 4.740 0.098 0.000 0.186 141 N C 0.825 176.248 175.510 -0.144 0.000 1.110 141 N CA 0.648 53.615 53.050 -0.137 0.000 0.912 141 N CB -0.245 38.251 38.487 0.015 0.000 0.968 141 N HN 0.422 nan 8.380 nan 0.000 0.448 142 R N 0.173 120.630 120.500 -0.072 0.000 2.633 142 R HA 0.143 4.541 4.340 0.098 0.000 0.348 142 R C 1.389 177.586 176.300 -0.172 0.000 1.100 142 R CA -0.084 55.982 56.100 -0.057 0.000 1.068 142 R CB 0.240 30.571 30.300 0.053 0.000 1.351 142 R HN 0.135 nan 8.270 nan 0.000 0.575 143 S N 1.000 116.449 115.700 -0.418 0.000 2.465 143 S HA -0.247 4.281 4.470 0.098 0.000 0.241 143 S C 1.874 176.047 174.600 -0.712 0.000 1.000 143 S CA 0.956 58.606 58.200 -0.918 0.000 0.964 143 S CB -0.204 62.574 63.200 -0.704 0.000 0.763 143 S HN 0.486 nan 8.310 nan 0.000 0.512 144 R N 1.425 121.691 120.500 -0.390 0.000 2.193 144 R HA 0.031 4.429 4.340 0.098 0.000 0.229 144 R C 1.564 177.746 176.300 -0.198 0.000 1.110 144 R CA 1.486 57.425 56.100 -0.268 0.000 0.988 144 R CB -0.612 29.560 30.300 -0.213 0.000 0.871 144 R HN 0.515 nan 8.270 nan 0.000 0.458 145 E N 0.157 120.258 120.200 -0.164 0.000 2.435 145 E HA -0.008 4.400 4.350 0.098 0.000 0.195 145 E C -0.294 176.376 176.600 0.118 0.000 1.029 145 E CA 0.523 56.926 56.400 0.005 0.000 0.865 145 E CB 0.129 29.886 29.700 0.095 0.000 0.833 145 E HN 0.509 nan 8.360 nan 0.000 0.510 146 Y N -1.941 118.351 120.300 -0.013 0.000 3.071 146 Y HA 0.465 5.074 4.550 0.099 0.000 0.301 146 Y C -0.891 175.014 175.900 0.009 0.000 1.657 146 Y CA -1.458 56.645 58.100 0.005 0.000 1.078 146 Y CB 0.675 39.145 38.460 0.018 0.000 1.465 146 Y HN -0.387 nan 8.280 nan 0.000 0.496 147 Q N 1.635 121.557 119.800 0.203 0.000 2.456 147 Q HA 0.470 4.868 4.340 0.098 0.000 0.252 147 Q C -1.860 174.225 176.000 0.142 0.000 1.042 147 Q CA -0.595 55.258 55.803 0.084 0.000 0.766 147 Q CB 2.093 30.887 28.738 0.093 0.000 1.196 147 Q HN 0.565 nan 8.270 nan 0.000 0.504 148 L N 3.357 124.598 121.223 0.029 0.000 2.313 148 L HA 0.336 4.735 4.340 0.098 0.000 0.283 148 L C -0.272 176.645 176.870 0.079 0.000 1.013 148 L CA -0.389 54.523 54.840 0.119 0.000 0.816 148 L CB 1.258 43.393 42.059 0.127 0.000 1.236 148 L HN 0.533 nan 8.230 nan 0.000 0.419 149 N N 1.709 120.474 118.700 0.108 0.000 2.441 149 N HA -0.037 4.762 4.740 0.098 0.000 0.251 149 N C -0.071 175.491 175.510 0.086 0.000 1.242 149 N CA 0.009 53.109 53.050 0.084 0.000 0.898 149 N CB 0.435 38.977 38.487 0.091 0.000 1.100 149 N HN 0.535 nan 8.380 nan 0.000 0.443 150 D N 0.618 121.052 120.400 0.056 0.000 2.338 150 D HA 0.001 4.699 4.640 0.098 0.000 0.239 150 D C 0.232 176.550 176.300 0.029 0.000 1.095 150 D CA 0.459 54.492 54.000 0.054 0.000 0.888 150 D CB -0.058 40.761 40.800 0.033 0.000 0.899 150 D HN 0.557 nan 8.370 nan 0.000 0.525 151 S N -0.294 115.419 115.700 0.022 0.000 2.511 151 S HA 0.160 4.689 4.470 0.098 0.000 0.214 151 S C 1.960 176.572 174.600 0.020 0.000 0.997 151 S CA 0.111 58.275 58.200 -0.060 0.000 0.908 151 S CB 0.751 63.911 63.200 -0.067 0.000 0.803 151 S HN 0.299 nan 8.310 nan 0.000 0.504 152 A N 2.351 125.226 122.820 0.093 0.000 1.859 152 A HA -0.090 4.289 4.320 0.098 0.000 0.217 152 A C 2.346 179.871 177.584 -0.098 0.000 1.198 152 A CA 2.010 54.084 52.037 0.062 0.000 0.629 152 A CB -1.292 17.797 19.000 0.148 0.000 0.830 152 A HN 0.536 nan 8.150 nan 0.000 0.446 153 A N -1.829 120.990 122.820 -0.003 0.000 1.902 153 A HA -0.119 4.260 4.320 0.098 0.000 0.217 153 A C 2.141 179.655 177.584 -0.116 0.000 1.181 153 A CA 1.802 53.779 52.037 -0.099 0.000 0.623 153 A CB -0.942 18.182 19.000 0.206 0.000 0.818 153 A HN 0.800 nan 8.150 nan 0.000 0.443 154 Y N -0.652 119.543 120.300 -0.175 0.000 2.069 154 Y HA -0.341 4.267 4.550 0.097 0.000 0.278 154 Y C 2.219 177.966 175.900 -0.256 0.000 1.175 154 Y CA 2.422 60.370 58.100 -0.254 0.000 1.134 154 Y CB -0.514 37.693 38.460 -0.421 0.000 0.965 154 Y HN 0.389 nan 8.280 nan 0.000 0.498 155 Y N -0.466 119.785 120.300 -0.082 0.000 2.206 155 Y HA -0.141 4.468 4.550 0.099 0.000 0.292 155 Y C 2.479 178.164 175.900 -0.357 0.000 1.123 155 Y CA 1.243 59.224 58.100 -0.199 0.000 1.142 155 Y CB -0.988 37.429 38.460 -0.071 0.000 1.006 155 Y HN 0.092 nan 8.280 nan 0.000 0.518 156 L N 0.025 121.035 121.223 -0.355 0.000 2.127 156 L HA -0.277 4.121 4.340 0.098 0.000 0.211 156 L C 1.794 178.263 176.870 -0.669 0.000 1.089 156 L CA 1.312 55.669 54.840 -0.806 0.000 0.757 156 L CB -0.470 40.559 42.059 -1.718 0.000 0.899 156 L HN 0.292 nan 8.230 nan 0.000 0.434 157 N N -0.390 118.098 118.700 -0.354 0.000 2.409 157 N HA -0.097 4.702 4.740 0.098 0.000 0.179 157 N C 0.546 175.996 175.510 -0.100 0.000 1.032 157 N CA 0.891 53.916 53.050 -0.041 0.000 0.898 157 N CB -0.049 38.445 38.487 0.012 0.000 0.971 157 N HN 0.282 nan 8.380 nan 0.000 0.441 158 D N 0.321 120.603 120.400 -0.198 0.000 2.561 158 D HA 0.155 4.854 4.640 0.098 0.000 0.232 158 D C 1.529 177.730 176.300 -0.166 0.000 1.198 158 D CA -0.119 53.770 54.000 -0.186 0.000 0.826 158 D CB -0.055 40.584 40.800 -0.268 0.000 0.992 158 D HN 0.168 nan 8.370 nan 0.000 0.490 159 L N 0.192 121.327 121.223 -0.146 0.000 2.187 159 L HA -0.163 4.236 4.340 0.098 0.000 0.213 159 L C 1.744 178.537 176.870 -0.129 0.000 1.100 159 L CA 0.942 55.694 54.840 -0.147 0.000 0.765 159 L CB -0.026 41.961 42.059 -0.120 0.000 0.904 159 L HN -0.001 nan 8.230 nan 0.000 0.437 160 D N -0.107 120.236 120.400 -0.094 0.000 2.078 160 D HA -0.212 4.486 4.640 0.098 0.000 0.193 160 D C 2.181 178.430 176.300 -0.085 0.000 0.990 160 D CA 1.258 55.214 54.000 -0.073 0.000 0.827 160 D CB -0.080 40.691 40.800 -0.047 0.000 0.975 160 D HN 0.232 nan 8.370 nan 0.000 0.451 161 R N 0.496 120.940 120.500 -0.093 0.000 2.070 161 R HA -0.109 4.289 4.340 0.098 0.000 0.233 161 R C 2.316 178.498 176.300 -0.197 0.000 1.137 161 R CA 1.037 57.090 56.100 -0.078 0.000 0.945 161 R CB -0.133 30.137 30.300 -0.050 0.000 0.845 161 R HN 0.074 nan 8.270 nan 0.000 0.430 162 I N 1.107 121.440 120.570 -0.394 0.000 2.286 162 I HA -0.161 4.068 4.170 0.098 0.000 0.248 162 I C 2.504 178.358 176.117 -0.439 0.000 1.115 162 I CA 1.436 62.231 61.300 -0.840 0.000 1.392 162 I CB -1.590 36.059 38.000 -0.586 0.000 1.065 162 I HN 0.301 nan 8.210 nan 0.000 0.418 163 A N 0.325 123.000 122.820 -0.241 0.000 1.930 163 A HA -0.147 4.231 4.320 0.098 0.000 0.217 163 A C 1.348 178.831 177.584 -0.170 0.000 1.175 163 A CA 0.369 52.274 52.037 -0.220 0.000 0.627 163 A CB -0.701 18.175 19.000 -0.207 0.000 0.815 163 A HN 0.508 nan 8.150 nan 0.000 0.443 164 Q N 0.291 120.043 119.800 -0.080 0.000 2.304 164 Q HA 0.002 4.401 4.340 0.098 0.000 0.315 164 Q C -1.441 174.589 176.000 0.049 0.000 1.075 164 Q CA -0.655 55.144 55.803 -0.007 0.000 0.988 164 Q CB 0.374 29.139 28.738 0.044 0.000 1.146 164 Q HN 0.389 nan 8.270 nan 0.000 0.383 165 P HA -0.190 nan 4.420 nan 0.000 0.221 165 P C 0.074 177.538 177.300 0.274 0.000 1.145 165 P CA 1.445 64.661 63.100 0.193 0.000 0.795 165 P CB 0.141 32.058 31.700 0.362 0.000 0.775 166 N N -1.793 117.021 118.700 0.190 0.000 2.295 166 N HA -0.064 4.734 4.740 0.098 0.000 0.221 166 N C 0.045 175.651 175.510 0.159 0.000 1.129 166 N CA -0.870 52.273 53.050 0.154 0.000 0.836 166 N CB -1.235 37.315 38.487 0.105 0.000 1.040 166 N HN 0.073 nan 8.380 nan 0.000 0.494 167 Y N 1.625 121.965 120.300 0.066 0.000 2.526 167 Y HA 0.293 4.901 4.550 0.097 0.000 0.330 167 Y C -0.436 175.476 175.900 0.019 0.000 1.156 167 Y CA -0.926 57.196 58.100 0.037 0.000 1.419 167 Y CB 0.321 38.808 38.460 0.045 0.000 1.250 167 Y HN 0.089 nan 8.280 nan 0.000 0.540 168 I N 9.624 129.871 120.570 -0.539 0.000 2.448 168 I HA 0.286 4.514 4.170 0.098 0.000 0.281 168 I C -2.391 173.277 176.117 -0.748 0.000 1.027 168 I CA -2.242 58.714 61.300 -0.574 0.000 1.111 168 I CB 1.625 39.497 38.000 -0.214 0.000 1.236 168 I HN 0.534 nan 8.210 nan 0.000 0.452 169 P HA 0.002 nan 4.420 nan 0.000 0.261 169 P C 0.187 177.391 177.300 -0.159 0.000 1.183 169 P CA 0.143 62.987 63.100 -0.426 0.000 0.761 169 P CB 0.346 31.890 31.700 -0.260 0.000 0.785 170 T N -0.286 114.257 114.554 -0.018 0.000 2.732 170 T HA 0.072 4.480 4.350 0.098 0.000 0.287 170 T C 1.247 175.904 174.700 -0.073 0.000 0.993 170 T CA -0.288 61.800 62.100 -0.019 0.000 0.966 170 T CB 0.490 69.382 68.868 0.040 0.000 1.047 170 T HN 0.397 nan 8.240 nan 0.000 0.527 171 Q N -0.473 119.283 119.800 -0.074 0.000 2.124 171 Q HA -0.179 4.220 4.340 0.098 0.000 0.202 171 Q C 2.377 178.270 176.000 -0.179 0.000 0.977 171 Q CA 1.470 57.192 55.803 -0.135 0.000 0.850 171 Q CB -0.203 28.502 28.738 -0.055 0.000 0.901 171 Q HN 0.777 nan 8.270 nan 0.000 0.429 172 Q N 0.610 120.354 119.800 -0.093 0.000 2.124 172 Q HA -0.171 4.227 4.340 0.098 0.000 0.202 172 Q C 1.210 177.122 176.000 -0.147 0.000 0.977 172 Q CA 1.996 57.733 55.803 -0.111 0.000 0.850 172 Q CB -0.061 28.673 28.738 -0.006 0.000 0.901 172 Q HN 0.431 nan 8.270 nan 0.000 0.429 173 D N -0.948 119.460 120.400 0.012 0.000 2.097 173 D HA -0.133 4.566 4.640 0.098 0.000 0.195 173 D C 1.847 178.119 176.300 -0.048 0.000 0.989 173 D CA 1.401 55.493 54.000 0.154 0.000 0.827 173 D CB -0.224 40.756 40.800 0.300 0.000 0.966 173 D HN 0.163 nan 8.370 nan 0.000 0.456 174 V N 1.042 120.785 119.914 -0.285 0.000 2.407 174 V HA -0.208 3.970 4.120 0.098 0.000 0.248 174 V C 2.457 178.185 176.094 -0.610 0.000 1.055 174 V CA 0.983 62.885 62.300 -0.663 0.000 1.049 174 V CB -0.437 30.708 31.823 -1.129 0.000 0.662 174 V HN 0.139 nan 8.190 nan 0.000 0.455 175 L N 0.163 121.103 121.223 -0.472 0.000 2.083 175 L HA -0.104 4.294 4.340 0.098 0.000 0.209 175 L C 2.432 179.127 176.870 -0.293 0.000 1.083 175 L CA 1.892 56.520 54.840 -0.353 0.000 0.752 175 L CB -0.632 41.258 42.059 -0.281 0.000 0.899 175 L HN 0.138 nan 8.230 nan 0.000 0.433 176 R N 0.022 120.320 120.500 -0.337 0.000 2.307 176 R HA 0.076 4.474 4.340 0.098 0.000 0.199 176 R C 0.679 176.938 176.300 -0.068 0.000 1.000 176 R CA 0.708 56.594 56.100 -0.357 0.000 1.023 176 R CB -1.484 28.312 30.300 -0.840 0.000 0.908 176 R HN 0.590 nan 8.270 nan 0.000 0.473 177 T N -0.314 114.245 114.554 0.008 0.000 2.900 177 T HA 0.284 4.693 4.350 0.098 0.000 0.307 177 T C 0.223 174.969 174.700 0.077 0.000 1.065 177 T CA -0.421 61.752 62.100 0.122 0.000 1.105 177 T CB 1.166 70.096 68.868 0.102 0.000 0.979 177 T HN 0.062 nan 8.240 nan 0.000 0.544 178 R N 0.889 121.455 120.500 0.110 0.000 2.439 178 R HA 0.641 5.040 4.340 0.098 0.000 0.310 178 R C -0.396 175.955 176.300 0.086 0.000 0.955 178 R CA -0.915 55.234 56.100 0.082 0.000 0.853 178 R CB 1.985 32.335 30.300 0.083 0.000 1.171 178 R HN 0.729 nan 8.270 nan 0.000 0.449 179 V N -1.108 118.854 119.914 0.080 0.000 3.158 179 V HA 0.550 4.729 4.120 0.098 0.000 0.315 179 V C -0.358 175.768 176.094 0.053 0.000 1.148 179 V CA -1.478 60.865 62.300 0.073 0.000 1.042 179 V CB 1.759 33.638 31.823 0.093 0.000 1.101 179 V HN 0.579 nan 8.190 nan 0.000 0.448 180 K N 1.066 121.491 120.400 0.042 0.000 2.402 180 K HA 0.298 4.677 4.320 0.098 0.000 0.285 180 K C -0.170 176.449 176.600 0.031 0.000 1.054 180 K CA 0.242 56.549 56.287 0.034 0.000 1.001 180 K CB 0.106 32.621 32.500 0.025 0.000 0.946 180 K HN 0.750 nan 8.250 nan 0.000 0.473 181 T N 3.052 117.624 114.554 0.030 0.000 2.997 181 T HA 0.052 4.460 4.350 0.098 0.000 0.311 181 T C 0.102 174.813 174.700 0.017 0.000 1.079 181 T CA -0.552 61.563 62.100 0.025 0.000 0.982 181 T CB -0.212 68.672 68.868 0.027 0.000 1.032 181 T HN 0.603 nan 8.240 nan 0.000 0.581 182 T N 0.991 115.553 114.554 0.012 0.000 2.910 182 T HA 0.624 5.032 4.350 0.098 0.000 0.323 182 T C 0.816 175.515 174.700 -0.002 0.000 1.091 182 T CA -0.237 61.867 62.100 0.007 0.000 0.960 182 T CB 0.310 69.182 68.868 0.007 0.000 1.024 182 T HN 0.857 nan 8.240 nan 0.000 0.509 183 G N 3.597 112.391 108.800 -0.010 0.000 2.782 183 G HA2 -0.166 3.853 3.960 0.098 0.000 0.228 183 G HA3 -0.166 3.853 3.960 0.098 0.000 0.228 183 G C -0.272 174.610 174.900 -0.029 0.000 1.372 183 G CA -0.669 44.416 45.100 -0.025 0.000 0.862 183 G HN 1.002 nan 8.290 nan 0.000 0.547 184 I N 0.088 120.633 120.570 -0.042 0.000 2.710 184 I HA 0.196 4.424 4.170 0.098 0.000 0.286 184 I C 1.071 177.191 176.117 0.005 0.000 1.181 184 I CA -0.050 61.236 61.300 -0.024 0.000 1.430 184 I CB 0.502 38.496 38.000 -0.011 0.000 1.367 184 I HN 0.373 nan 8.210 nan 0.000 0.577 185 V N 6.498 126.414 119.914 0.004 0.000 2.612 185 V HA 0.458 4.636 4.120 0.098 0.000 0.301 185 V C -0.008 176.038 176.094 -0.079 0.000 1.046 185 V CA -0.457 61.828 62.300 -0.025 0.000 0.946 185 V CB 1.769 33.582 31.823 -0.017 0.000 1.003 185 V HN 0.771 nan 8.190 nan 0.000 0.459 186 E N 0.982 121.079 120.200 -0.170 0.000 2.413 186 E HA 0.619 5.028 4.350 0.098 0.000 0.277 186 E C -1.638 174.748 176.600 -0.356 0.000 0.958 186 E CA -0.473 55.693 56.400 -0.390 0.000 0.779 186 E CB 2.654 32.000 29.700 -0.591 0.000 1.278 186 E HN 0.686 nan 8.360 nan 0.000 0.456 187 T N 1.259 115.550 114.554 -0.439 0.000 2.956 187 T HA 0.373 4.781 4.350 0.098 0.000 0.312 187 T C -1.681 172.827 174.700 -0.319 0.000 1.151 187 T CA -0.608 61.328 62.100 -0.274 0.000 1.024 187 T CB 0.763 69.594 68.868 -0.062 0.000 1.140 187 T HN 0.405 nan 8.240 nan 0.000 0.473 188 H N 3.347 122.422 119.070 0.008 0.000 2.499 188 H HA 0.758 5.373 4.556 0.098 0.000 0.340 188 H C -0.561 174.882 175.328 0.191 0.000 1.148 188 H CA -0.374 55.672 56.048 -0.003 0.000 1.215 188 H CB 1.472 31.220 29.762 -0.023 0.000 1.529 188 H HN 0.693 nan 8.280 nan 0.000 0.510 189 F N -1.720 118.364 119.950 0.222 0.000 2.740 189 F HA 0.309 4.894 4.527 0.097 0.000 0.312 189 F C -1.561 174.412 175.800 0.288 0.000 1.121 189 F CA -0.859 57.250 58.000 0.182 0.000 0.977 189 F CB 0.600 39.642 39.000 0.070 0.000 1.265 189 F HN 0.220 nan 8.300 nan 0.000 0.443 190 T N 3.681 118.528 114.554 0.489 0.000 2.794 190 T HA 0.667 5.076 4.350 0.098 0.000 0.280 190 T C -1.831 173.208 174.700 0.564 0.000 0.987 190 T CA -0.248 62.105 62.100 0.422 0.000 0.993 190 T CB 1.138 70.165 68.868 0.264 0.000 0.939 190 T HN 0.606 nan 8.240 nan 0.000 0.449 191 F N 3.324 123.498 119.950 0.373 0.000 2.607 191 F HA 0.395 4.980 4.527 0.097 0.000 0.322 191 F C -0.120 175.831 175.800 0.251 0.000 1.176 191 F CA -1.616 56.550 58.000 0.276 0.000 0.977 191 F CB 1.029 40.096 39.000 0.110 0.000 1.242 191 F HN 0.634 nan 8.300 nan 0.000 0.465 192 K N 5.259 125.524 120.400 -0.224 0.000 3.257 192 K HA -0.222 4.156 4.320 0.098 0.000 0.270 192 K C -0.429 176.091 176.600 -0.134 0.000 0.984 192 K CA 1.105 57.221 56.287 -0.285 0.000 0.739 192 K CB -1.100 31.096 32.500 -0.507 0.000 1.351 192 K HN 0.834 nan 8.250 nan 0.000 0.463 193 D N -0.793 119.559 120.400 -0.080 0.000 2.751 193 D HA -0.221 4.478 4.640 0.098 0.000 0.233 193 D C -0.381 175.788 176.300 -0.218 0.000 1.149 193 D CA 1.425 55.345 54.000 -0.133 0.000 0.682 193 D CB -0.600 40.129 40.800 -0.118 0.000 1.068 193 D HN 0.397 nan 8.370 nan 0.000 0.429 194 L N 0.381 121.492 121.223 -0.187 0.000 2.386 194 L HA 0.287 4.686 4.340 0.098 0.000 0.271 194 L C 0.318 177.016 176.870 -0.288 0.000 0.993 194 L CA -0.830 53.821 54.840 -0.315 0.000 0.819 194 L CB 2.067 43.885 42.059 -0.402 0.000 1.294 194 L HN -0.049 nan 8.230 nan 0.000 0.414 195 H N 3.634 122.588 119.070 -0.195 0.000 2.908 195 H HA 0.246 4.861 4.556 0.097 0.000 0.269 195 H C -0.674 174.509 175.328 -0.242 0.000 1.303 195 H CA -0.286 55.684 56.048 -0.131 0.000 1.341 195 H CB 0.030 29.739 29.762 -0.087 0.000 1.519 195 H HN 0.242 nan 8.280 nan 0.000 0.505 196 F N 2.282 122.105 119.950 -0.211 0.000 2.456 196 F HA 0.189 4.775 4.527 0.097 0.000 0.358 196 F C 0.991 176.552 175.800 -0.397 0.000 1.095 196 F CA 0.021 57.760 58.000 -0.434 0.000 1.216 196 F CB 0.899 39.235 39.000 -1.107 0.000 1.125 196 F HN 0.122 nan 8.300 nan 0.000 0.549 197 K N 5.154 125.526 120.400 -0.046 0.000 2.575 197 K HA 0.314 4.692 4.320 0.098 0.000 0.236 197 K C -0.830 175.674 176.600 -0.160 0.000 0.976 197 K CA -0.487 55.715 56.287 -0.143 0.000 0.985 197 K CB 1.799 34.324 32.500 0.041 0.000 1.198 197 K HN 0.637 nan 8.250 nan 0.000 0.464 198 M N 4.240 123.678 119.600 -0.269 0.000 2.084 198 M HA 0.370 4.909 4.480 0.098 0.000 0.351 198 M C -1.489 174.630 176.300 -0.302 0.000 1.240 198 M CA -0.396 54.840 55.300 -0.107 0.000 1.083 198 M CB 0.314 32.931 32.600 0.029 0.000 1.593 198 M HN 0.352 nan 8.290 nan 0.000 0.463 199 F N 2.792 122.739 119.950 -0.005 0.000 2.450 199 F HA 0.439 5.024 4.527 0.097 0.000 0.332 199 F C -0.178 175.610 175.800 -0.020 0.000 1.093 199 F CA -0.534 57.446 58.000 -0.033 0.000 1.003 199 F CB 1.456 40.430 39.000 -0.043 0.000 1.151 199 F HN 0.469 nan 8.300 nan 0.000 0.474 200 D N 1.869 122.354 120.400 0.142 0.000 2.386 200 D HA 0.280 4.978 4.640 0.098 0.000 0.247 200 D C 0.109 176.429 176.300 0.033 0.000 1.336 200 D CA -0.276 53.770 54.000 0.077 0.000 0.976 200 D CB 1.511 42.334 40.800 0.038 0.000 1.257 200 D HN 0.232 nan 8.370 nan 0.000 0.570 201 V N 2.791 122.698 119.914 -0.012 0.000 2.453 201 V HA 0.103 4.281 4.120 0.098 0.000 0.247 201 V C 1.672 177.747 176.094 -0.032 0.000 1.048 201 V CA 1.067 63.287 62.300 -0.133 0.000 1.049 201 V CB -1.062 30.492 31.823 -0.448 0.000 0.672 201 V HN 0.856 nan 8.190 nan 0.000 0.457 202 G N 0.210 109.042 108.800 0.052 0.000 2.903 202 G HA2 0.087 4.106 3.960 0.098 0.000 0.332 202 G HA3 0.087 4.106 3.960 0.098 0.000 0.332 202 G C 1.229 176.164 174.900 0.059 0.000 0.190 202 G CA 0.665 45.809 45.100 0.073 0.000 1.231 202 G HN 1.276 nan 8.290 nan 0.000 0.363 203 G N 1.881 110.732 108.800 0.086 0.000 4.039 203 G HA2 -0.303 3.715 3.960 0.098 0.000 0.220 203 G HA3 -0.303 3.715 3.960 0.098 0.000 0.220 203 G C 0.839 175.780 174.900 0.068 0.000 1.391 203 G CA 1.249 46.393 45.100 0.073 0.000 0.920 203 G HN 1.758 nan 8.290 nan 0.000 0.599 204 Q N 2.446 122.268 119.800 0.036 0.000 2.292 204 Q HA 0.323 4.721 4.340 0.098 0.000 0.290 204 Q C 0.827 176.844 176.000 0.030 0.000 1.161 204 Q CA 0.536 56.349 55.803 0.016 0.000 0.974 204 Q CB 0.004 28.727 28.738 -0.025 0.000 1.136 204 Q HN 0.614 nan 8.270 nan 0.000 0.398 205 R N 3.101 123.639 120.500 0.062 0.000 2.480 205 R HA 0.107 4.505 4.340 0.098 0.000 0.303 205 R C -0.815 175.526 176.300 0.068 0.000 0.985 205 R CA 0.389 56.552 56.100 0.106 0.000 1.051 205 R CB 0.263 30.621 30.300 0.096 0.000 0.935 205 R HN 0.651 nan 8.270 nan 0.000 0.410 206 S N 2.689 118.459 115.700 0.117 0.000 2.568 206 S HA 0.203 4.732 4.470 0.098 0.000 0.302 206 S C -0.890 173.806 174.600 0.160 0.000 1.082 206 S CA -0.841 57.346 58.200 -0.021 0.000 1.009 206 S CB 1.891 64.781 63.200 -0.516 0.000 1.069 206 S HN 0.655 nan 8.310 nan 0.000 0.500 207 E N 0.811 121.061 120.200 0.082 0.000 2.319 207 E HA 0.295 4.704 4.350 0.098 0.000 0.268 207 E C 1.178 177.898 176.600 0.200 0.000 1.050 207 E CA -0.446 56.036 56.400 0.137 0.000 0.878 207 E CB 0.560 30.303 29.700 0.072 0.000 1.066 207 E HN 0.540 nan 8.360 nan 0.000 0.406 208 R N 2.339 122.959 120.500 0.199 0.000 2.140 208 R HA -0.287 4.112 4.340 0.098 0.000 0.250 208 R C 1.387 177.761 176.300 0.124 0.000 1.150 208 R CA 2.471 58.691 56.100 0.199 0.000 0.966 208 R CB -0.042 30.329 30.300 0.120 0.000 0.869 208 R HN 0.526 nan 8.270 nan 0.000 0.445 209 K N 0.208 120.627 120.400 0.032 0.000 2.009 209 K HA -0.210 4.169 4.320 0.098 0.000 0.210 209 K C 2.211 178.682 176.600 -0.216 0.000 1.049 209 K CA 1.845 58.065 56.287 -0.111 0.000 0.929 209 K CB -0.237 32.256 32.500 -0.012 0.000 0.714 209 K HN 0.156 nan 8.250 nan 0.000 0.440 210 K N 0.264 120.634 120.400 -0.050 0.000 2.032 210 K HA -0.194 4.185 4.320 0.098 0.000 0.209 210 K C 1.921 178.399 176.600 -0.205 0.000 1.048 210 K CA 1.718 57.953 56.287 -0.087 0.000 0.927 210 K CB -0.162 32.226 32.500 -0.186 0.000 0.712 210 K HN 0.239 nan 8.250 nan 0.000 0.441 211 W N 0.950 122.154 121.300 -0.160 0.000 2.358 211 W HA -0.174 4.545 4.660 0.098 0.000 0.303 211 W C 1.933 178.246 176.519 -0.344 0.000 1.208 211 W CA 0.159 57.306 57.345 -0.330 0.000 1.274 211 W CB -0.059 29.289 29.460 -0.187 0.000 1.138 211 W HN 0.080 nan 8.180 nan 0.000 0.515 212 I N -0.233 120.425 120.570 0.146 0.000 2.208 212 I HA -0.324 3.905 4.170 0.098 0.000 0.245 212 I C 2.192 178.372 176.117 0.106 0.000 1.097 212 I CA 1.784 63.232 61.300 0.248 0.000 1.363 212 I CB -1.805 36.261 38.000 0.111 0.000 1.051 212 I HN 0.163 nan 8.210 nan 0.000 0.413 213 H N -0.254 118.845 119.070 0.048 0.000 2.389 213 H HA -0.070 4.544 4.556 0.098 0.000 0.299 213 H C 2.549 177.779 175.328 -0.162 0.000 1.081 213 H CA 1.301 57.324 56.048 -0.042 0.000 1.345 213 H CB -0.554 29.161 29.762 -0.078 0.000 1.393 213 H HN 0.333 nan 8.280 nan 0.000 0.520 214 C N 0.261 119.464 119.300 -0.162 0.000 2.446 214 C HA -0.101 4.418 4.460 0.098 0.000 0.277 214 C C 2.845 177.717 174.990 -0.197 0.000 1.275 214 C CA 0.541 59.354 59.018 -0.342 0.000 1.727 214 C CB -1.453 25.993 27.740 -0.491 0.000 2.010 214 C HN 0.415 nan 8.230 nan 0.000 0.486 215 F N 0.567 120.521 119.950 0.008 0.000 2.113 215 F HA -0.058 4.528 4.527 0.098 0.000 0.297 215 F C 1.395 177.028 175.800 -0.278 0.000 1.103 215 F CA 0.371 58.320 58.000 -0.085 0.000 1.248 215 F CB -0.454 38.493 39.000 -0.088 0.000 0.999 215 F HN 0.249 nan 8.300 nan 0.000 0.475 216 E N 0.439 120.595 120.200 -0.073 0.000 2.585 216 E HA 0.111 4.520 4.350 0.098 0.000 0.252 216 E C 0.976 177.544 176.600 -0.054 0.000 0.981 216 E CA 0.684 57.030 56.400 -0.090 0.000 0.943 216 E CB 0.188 29.945 29.700 0.095 0.000 0.923 216 E HN 0.490 nan 8.360 nan 0.000 0.486 217 G N 2.247 111.011 108.800 -0.060 0.000 2.195 217 G HA2 -0.298 3.720 3.960 0.098 0.000 0.246 217 G HA3 -0.298 3.720 3.960 0.098 0.000 0.246 217 G C 0.350 175.244 174.900 -0.011 0.000 0.984 217 G CA 0.038 45.124 45.100 -0.023 0.000 0.633 217 G HN 0.572 nan 8.290 nan 0.000 0.525 218 V N 1.856 121.765 119.914 -0.009 0.000 2.540 218 V HA 0.463 4.642 4.120 0.098 0.000 0.297 218 V C 1.548 177.663 176.094 0.034 0.000 1.024 218 V CA 1.845 64.166 62.300 0.036 0.000 1.105 218 V CB 1.096 32.967 31.823 0.080 0.000 0.938 218 V HN 0.392 nan 8.190 nan 0.000 0.482 219 T N 5.660 120.240 114.554 0.042 0.000 3.044 219 T HA 0.492 4.900 4.350 0.098 0.000 0.255 219 T C 0.293 175.019 174.700 0.043 0.000 1.073 219 T CA 0.762 62.880 62.100 0.030 0.000 1.125 219 T CB 0.348 69.218 68.868 0.003 0.000 0.908 219 T HN 1.102 nan 8.240 nan 0.000 0.480 220 A N 0.658 123.513 122.820 0.059 0.000 2.577 220 A HA 0.702 5.081 4.320 0.098 0.000 0.297 220 A C -1.745 175.871 177.584 0.053 0.000 1.060 220 A CA -0.754 51.319 52.037 0.060 0.000 0.697 220 A CB 0.984 20.031 19.000 0.078 0.000 1.281 220 A HN 0.276 nan 8.150 nan 0.000 0.402 221 I N 2.216 122.797 120.570 0.018 0.000 2.406 221 I HA 0.401 4.629 4.170 0.098 0.000 0.290 221 I C -0.731 175.410 176.117 0.040 0.000 0.999 221 I CA -0.388 60.918 61.300 0.010 0.000 1.124 221 I CB 1.683 39.621 38.000 -0.103 0.000 1.289 221 I HN 0.509 nan 8.210 nan 0.000 0.441 222 I N 6.628 127.201 120.570 0.005 0.000 2.337 222 I HA 0.204 4.433 4.170 0.098 0.000 0.285 222 I C -0.654 175.430 176.117 -0.055 0.000 1.041 222 I CA -0.423 60.791 61.300 -0.143 0.000 1.199 222 I CB 0.722 38.511 38.000 -0.350 0.000 1.370 222 I HN 0.424 nan 8.210 nan 0.000 0.470 223 F N 6.978 126.880 119.950 -0.081 0.000 2.390 223 F HA 0.339 4.924 4.527 0.097 0.000 0.361 223 F C 0.274 176.045 175.800 -0.048 0.000 1.124 223 F CA -0.357 57.650 58.000 0.012 0.000 1.149 223 F CB 0.374 39.486 39.000 0.186 0.000 1.160 223 F HN 0.378 nan 8.300 nan 0.000 0.501 224 C N 5.780 124.840 119.300 -0.400 0.000 2.388 224 C HA 0.719 5.237 4.460 0.098 0.000 0.362 224 C C -0.159 174.639 174.990 -0.321 0.000 1.266 224 C CA -0.874 58.009 59.018 -0.225 0.000 2.028 224 C CB 0.515 28.179 27.740 -0.127 0.000 2.440 224 C HN 0.579 nan 8.230 nan 0.000 0.547 225 V N 2.667 122.485 119.914 -0.159 0.000 2.638 225 V HA 0.645 4.824 4.120 0.098 0.000 0.306 225 V C 0.147 176.198 176.094 -0.071 0.000 1.052 225 V CA -0.421 61.797 62.300 -0.136 0.000 0.885 225 V CB 1.798 33.437 31.823 -0.308 0.000 0.999 225 V HN 1.024 nan 8.190 nan 0.000 0.424 226 A N 4.665 127.484 122.820 -0.002 0.000 2.316 226 A HA 0.565 4.943 4.320 0.098 0.000 0.311 226 A C 0.949 178.587 177.584 0.091 0.000 1.339 226 A CA -0.276 51.788 52.037 0.045 0.000 0.960 226 A CB 0.041 19.078 19.000 0.062 0.000 1.152 226 A HN 0.925 nan 8.150 nan 0.000 0.547 227 L N 2.394 123.657 121.223 0.067 0.000 2.079 227 L HA -0.215 4.184 4.340 0.098 0.000 0.210 227 L C 2.667 179.799 176.870 0.437 0.000 1.081 227 L CA 1.877 56.758 54.840 0.068 0.000 0.752 227 L CB -0.285 41.655 42.059 -0.199 0.000 0.896 227 L HN 0.849 nan 8.230 nan 0.000 0.433 228 S N -1.800 114.159 115.700 0.431 0.000 2.547 228 S HA -0.133 4.396 4.470 0.098 0.000 0.235 228 S C 1.195 175.959 174.600 0.274 0.000 0.980 228 S CA 0.849 59.336 58.200 0.478 0.000 0.941 228 S CB -0.370 62.996 63.200 0.277 0.000 0.763 228 S HN 0.348 nan 8.310 nan 0.000 0.532 229 D N 1.226 121.768 120.400 0.236 0.000 2.363 229 D HA 0.038 4.737 4.640 0.098 0.000 0.226 229 D C 1.355 177.724 176.300 0.115 0.000 1.020 229 D CA 0.362 54.433 54.000 0.119 0.000 0.892 229 D CB -0.391 40.481 40.800 0.119 0.000 0.900 229 D HN 0.798 nan 8.370 nan 0.000 0.531 230 Y N 0.677 121.082 120.300 0.176 0.000 2.333 230 Y HA -0.122 4.493 4.550 0.109 0.000 0.290 230 Y C 1.172 177.135 175.900 0.104 0.000 1.144 230 Y CA 1.184 59.387 58.100 0.172 0.000 1.228 230 Y CB -0.574 38.073 38.460 0.311 0.000 0.985 230 Y HN -0.091 nan 8.280 nan 0.000 0.542 231 D N 0.367 120.270 120.400 -0.829 0.000 2.368 231 D HA 0.063 4.762 4.640 0.098 0.000 0.218 231 D C -0.023 176.106 176.300 -0.284 0.000 1.112 231 D CA -0.197 53.435 54.000 -0.614 0.000 0.834 231 D CB -0.668 39.620 40.800 -0.853 0.000 0.953 231 D HN 0.411 nan 8.370 nan 0.000 0.505 232 L N 1.142 122.255 121.223 -0.185 0.000 2.455 232 L HA 0.123 4.521 4.340 0.098 0.000 0.272 232 L C 0.479 177.306 176.870 -0.072 0.000 1.174 232 L CA -0.555 54.217 54.840 -0.113 0.000 0.869 232 L CB 1.388 43.410 42.059 -0.062 0.000 1.130 232 L HN -0.175 nan 8.230 nan 0.000 0.474 233 V N 4.491 124.367 119.914 -0.064 0.000 2.740 233 V HA -0.068 4.111 4.120 0.098 0.000 0.303 233 V C 0.558 176.642 176.094 -0.016 0.000 1.054 233 V CA -0.382 61.897 62.300 -0.035 0.000 1.106 233 V CB 1.210 33.020 31.823 -0.022 0.000 0.957 233 V HN 0.385 nan 8.190 nan 0.000 0.486 234 L N 5.110 126.327 121.223 -0.011 0.000 2.490 234 L HA 0.338 4.737 4.340 0.098 0.000 0.274 234 L C 0.705 177.580 176.870 0.008 0.000 1.201 234 L CA 0.820 55.658 54.840 -0.003 0.000 0.869 234 L CB 0.401 42.455 42.059 -0.009 0.000 1.123 234 L HN 0.848 nan 8.230 nan 0.000 0.484 235 A N 3.873 126.702 122.820 0.015 0.000 2.313 235 A HA 0.290 4.669 4.320 0.098 0.000 0.261 235 A C 1.166 178.762 177.584 0.020 0.000 1.090 235 A CA 0.196 52.246 52.037 0.023 0.000 0.807 235 A CB 0.098 19.116 19.000 0.030 0.000 1.055 235 A HN 0.928 nan 8.150 nan 0.000 0.492 236 E N 0.369 120.582 120.200 0.022 0.000 2.085 236 E HA -0.253 4.156 4.350 0.098 0.000 0.194 236 E C 0.413 177.023 176.600 0.017 0.000 0.994 236 E CA 1.606 58.017 56.400 0.018 0.000 0.801 236 E CB -0.253 29.459 29.700 0.020 0.000 0.743 236 E HN 0.708 nan 8.360 nan 0.000 0.453 237 D N 1.265 121.678 120.400 0.021 0.000 2.358 237 D HA -0.026 4.673 4.640 0.098 0.000 0.224 237 D C -0.381 175.932 176.300 0.022 0.000 1.123 237 D CA -0.183 53.830 54.000 0.021 0.000 0.833 237 D CB -0.261 40.553 40.800 0.025 0.000 0.946 237 D HN 0.550 nan 8.370 nan 0.000 0.505 238 E N 0.569 120.780 120.200 0.019 0.000 2.171 238 E HA 0.218 4.627 4.350 0.098 0.000 0.271 238 E C 0.621 177.227 176.600 0.010 0.000 0.916 238 E CA -0.806 55.605 56.400 0.020 0.000 0.774 238 E CB 1.596 31.311 29.700 0.026 0.000 1.128 238 E HN 0.125 nan 8.360 nan 0.000 0.403 239 E N 4.207 124.412 120.200 0.009 0.000 2.112 239 E HA -0.085 4.323 4.350 0.098 0.000 0.190 239 E C 0.769 177.359 176.600 -0.017 0.000 0.979 239 E CA 0.662 57.061 56.400 -0.002 0.000 0.814 239 E CB -0.125 29.576 29.700 0.003 0.000 0.762 239 E HN 0.671 nan 8.360 nan 0.000 0.460 240 M N 1.340 120.935 119.600 -0.008 0.000 2.591 240 M HA 0.425 4.963 4.480 0.098 0.000 0.306 240 M C -0.874 175.425 176.300 -0.003 0.000 1.190 240 M CA -1.380 53.901 55.300 -0.031 0.000 0.889 240 M CB 1.573 34.169 32.600 -0.006 0.000 1.728 240 M HN -0.186 nan 8.290 nan 0.000 0.458 241 N N 1.096 119.781 118.700 -0.025 0.000 2.340 241 N HA 0.151 4.949 4.740 0.098 0.000 0.236 241 N C 0.325 175.885 175.510 0.083 0.000 1.296 241 N CA -0.386 52.677 53.050 0.022 0.000 0.896 241 N CB 0.494 38.985 38.487 0.006 0.000 1.127 241 N HN 0.623 nan 8.380 nan 0.000 0.442 242 R N -0.191 120.355 120.500 0.078 0.000 2.103 242 R HA -0.181 4.218 4.340 0.098 0.000 0.242 242 R C 1.693 178.079 176.300 0.143 0.000 1.142 242 R CA 1.425 57.586 56.100 0.101 0.000 0.960 242 R CB -0.986 29.364 30.300 0.083 0.000 0.858 242 R HN 0.701 nan 8.270 nan 0.000 0.439 243 M N -0.130 119.562 119.600 0.154 0.000 2.117 243 M HA -0.127 4.412 4.480 0.098 0.000 0.262 243 M C 1.669 178.008 176.300 0.066 0.000 1.065 243 M CA 1.817 57.216 55.300 0.165 0.000 1.114 243 M CB -0.415 32.262 32.600 0.129 0.000 1.361 243 M HN 0.133 nan 8.290 nan 0.000 0.408 244 H N -0.461 118.595 119.070 -0.022 0.000 2.462 244 H HA 0.000 4.615 4.556 0.098 0.000 0.292 244 H C 1.868 177.200 175.328 0.007 0.000 1.049 244 H CA 1.679 57.699 56.048 -0.046 0.000 1.334 244 H CB -0.097 29.626 29.762 -0.065 0.000 1.404 244 H HN 0.553 nan 8.280 nan 0.000 0.544 245 E N -0.437 119.855 120.200 0.153 0.000 2.072 245 E HA -0.150 4.258 4.350 0.098 0.000 0.191 245 E C 2.255 178.958 176.600 0.171 0.000 0.985 245 E CA 1.068 57.548 56.400 0.134 0.000 0.801 245 E CB -0.022 29.750 29.700 0.121 0.000 0.750 245 E HN 0.231 nan 8.360 nan 0.000 0.452 246 S N 0.321 116.157 115.700 0.227 0.000 2.368 246 S HA -0.141 4.387 4.470 0.098 0.000 0.225 246 S C 2.000 176.834 174.600 0.390 0.000 1.030 246 S CA 1.034 59.477 58.200 0.405 0.000 0.999 246 S CB -0.042 63.450 63.200 0.486 0.000 0.844 246 S HN 0.153 nan 8.310 nan 0.000 0.459 247 M N 0.821 120.443 119.600 0.037 0.000 2.159 247 M HA -0.085 4.453 4.480 0.098 0.000 0.263 247 M C 2.333 178.593 176.300 -0.067 0.000 1.063 247 M CA 1.455 56.566 55.300 -0.315 0.000 1.110 247 M CB -0.301 31.934 32.600 -0.608 0.000 1.374 247 M HN 0.243 nan 8.290 nan 0.000 0.411 248 K N 0.590 120.994 120.400 0.008 0.000 2.057 248 K HA -0.210 4.168 4.320 0.098 0.000 0.207 248 K C 1.923 178.546 176.600 0.038 0.000 1.049 248 K CA 1.347 57.648 56.287 0.024 0.000 0.931 248 K CB -0.172 32.358 32.500 0.049 0.000 0.714 248 K HN 0.166 nan 8.250 nan 0.000 0.440 249 L N 0.589 121.881 121.223 0.115 0.000 2.056 249 L HA -0.089 4.309 4.340 0.098 0.000 0.207 249 L C 2.016 178.895 176.870 0.015 0.000 1.078 249 L CA 1.506 56.428 54.840 0.136 0.000 0.749 249 L CB -0.691 41.555 42.059 0.312 0.000 0.901 249 L HN 0.186 nan 8.230 nan 0.000 0.433 250 F N 0.440 120.235 119.950 -0.257 0.000 2.216 250 F HA -0.201 4.385 4.527 0.099 0.000 0.300 250 F C 2.227 177.846 175.800 -0.301 0.000 1.085 250 F CA 1.827 59.445 58.000 -0.635 0.000 1.326 250 F CB -0.394 38.219 39.000 -0.645 0.000 1.027 250 F HN 0.318 nan 8.300 nan 0.000 0.497 251 D N -0.443 119.836 120.400 -0.202 0.000 2.097 251 D HA -0.157 4.541 4.640 0.098 0.000 0.195 251 D C 2.154 178.322 176.300 -0.221 0.000 0.989 251 D CA 1.776 55.650 54.000 -0.210 0.000 0.827 251 D CB -0.210 40.534 40.800 -0.093 0.000 0.966 251 D HN 0.289 nan 8.370 nan 0.000 0.456 252 S N 0.023 115.634 115.700 -0.149 0.000 2.368 252 S HA -0.094 4.435 4.470 0.098 0.000 0.225 252 S C 2.039 176.575 174.600 -0.107 0.000 1.030 252 S CA 0.546 58.686 58.200 -0.100 0.000 0.999 252 S CB -0.058 63.113 63.200 -0.049 0.000 0.844 252 S HN 0.290 nan 8.310 nan 0.000 0.459 253 I N 2.287 122.749 120.570 -0.180 0.000 2.113 253 I HA -0.170 4.059 4.170 0.098 0.000 0.238 253 I C 2.909 178.909 176.117 -0.195 0.000 1.070 253 I CA 1.279 62.473 61.300 -0.177 0.000 1.332 253 I CB -1.871 35.946 38.000 -0.305 0.000 1.044 253 I HN 0.500 nan 8.210 nan 0.000 0.402 254 C N 0.704 119.699 119.300 -0.509 0.000 2.448 254 C HA 0.047 4.566 4.460 0.098 0.000 0.280 254 C C 2.044 176.914 174.990 -0.200 0.000 1.398 254 C CA 0.220 58.984 59.018 -0.423 0.000 1.774 254 C CB -1.388 25.891 27.740 -0.768 0.000 1.888 254 C HN 0.467 nan 8.230 nan 0.000 0.519 255 N N 1.367 119.959 118.700 -0.180 0.000 2.353 255 N HA 0.019 4.817 4.740 0.098 0.000 0.185 255 N C 0.063 175.539 175.510 -0.057 0.000 1.098 255 N CA 0.196 53.184 53.050 -0.104 0.000 0.872 255 N CB -0.459 37.963 38.487 -0.109 0.000 0.970 255 N HN 0.618 nan 8.380 nan 0.000 0.467 256 N N 2.294 120.983 118.700 -0.019 0.000 2.431 256 N HA -0.007 4.791 4.740 0.098 0.000 0.265 256 N C 0.757 176.220 175.510 -0.079 0.000 1.184 256 N CA 0.189 53.210 53.050 -0.048 0.000 0.943 256 N CB 0.819 39.285 38.487 -0.036 0.000 1.080 256 N HN 0.084 nan 8.380 nan 0.000 0.477 257 K N 2.809 123.153 120.400 -0.094 0.000 2.173 257 K HA -0.194 4.185 4.320 0.098 0.000 0.207 257 K C 1.347 177.913 176.600 -0.056 0.000 1.046 257 K CA 1.207 57.452 56.287 -0.070 0.000 0.929 257 K CB -0.063 32.386 32.500 -0.084 0.000 0.720 257 K HN 0.595 nan 8.250 nan 0.000 0.453 258 W N 0.673 121.705 121.300 -0.447 0.000 2.387 258 W HA -0.103 4.615 4.660 0.097 0.000 0.272 258 W C 0.621 176.803 176.519 -0.562 0.000 1.224 258 W CA 0.899 57.894 57.345 -0.583 0.000 1.210 258 W CB -0.134 28.808 29.460 -0.864 0.000 1.125 258 W HN -0.002 nan 8.180 nan 0.000 0.572 259 F N -1.168 118.810 119.950 0.046 0.000 2.653 259 F HA 0.140 4.725 4.527 0.097 0.000 0.304 259 F C 1.995 177.781 175.800 -0.023 0.000 1.092 259 F CA 0.386 58.352 58.000 -0.056 0.000 1.279 259 F CB -1.058 37.873 39.000 -0.115 0.000 1.044 259 F HN -0.400 nan 8.300 nan 0.000 0.564 260 T N -0.101 114.519 114.554 0.109 0.000 2.680 260 T HA -0.278 4.131 4.350 0.098 0.000 0.268 260 T C 1.347 176.093 174.700 0.077 0.000 1.033 260 T CA 2.349 64.492 62.100 0.071 0.000 1.152 260 T CB -0.198 68.695 68.868 0.042 0.000 0.859 260 T HN 0.180 nan 8.240 nan 0.000 0.452 261 D N -0.217 120.233 120.400 0.084 0.000 2.366 261 D HA 0.114 4.813 4.640 0.098 0.000 0.205 261 D C 0.504 176.857 176.300 0.088 0.000 1.022 261 D CA 0.313 54.358 54.000 0.075 0.000 0.868 261 D CB 0.156 40.991 40.800 0.059 0.000 0.953 261 D HN 0.263 nan 8.370 nan 0.000 0.514 262 T N 0.381 115.003 114.554 0.113 0.000 2.901 262 T HA 0.190 4.598 4.350 0.098 0.000 0.301 262 T C 0.293 175.058 174.700 0.109 0.000 1.012 262 T CA -0.159 62.004 62.100 0.105 0.000 1.135 262 T CB 1.138 70.084 68.868 0.131 0.000 0.936 262 T HN -0.164 nan 8.240 nan 0.000 0.539 263 S N 3.504 119.271 115.700 0.110 0.000 2.455 263 S HA 0.208 4.737 4.470 0.098 0.000 0.278 263 S C 0.320 175.027 174.600 0.177 0.000 1.216 263 S CA -0.630 57.681 58.200 0.186 0.000 1.055 263 S CB -0.091 63.178 63.200 0.115 0.000 0.939 263 S HN 0.409 nan 8.310 nan 0.000 0.494 264 I N 5.165 125.866 120.570 0.218 0.000 2.281 264 I HA 0.252 4.481 4.170 0.098 0.000 0.293 264 I C -0.304 175.984 176.117 0.285 0.000 1.085 264 I CA -0.490 60.909 61.300 0.165 0.000 1.257 264 I CB -0.202 37.840 38.000 0.070 0.000 1.430 264 I HN 0.405 nan 8.210 nan 0.000 0.489 265 I N 7.193 127.910 120.570 0.246 0.000 2.353 265 I HA 0.268 4.496 4.170 0.098 0.000 0.293 265 I C -0.114 176.129 176.117 0.210 0.000 0.992 265 I CA -0.500 60.960 61.300 0.266 0.000 1.268 265 I CB 1.401 39.490 38.000 0.148 0.000 1.387 265 I HN 0.303 nan 8.210 nan 0.000 0.478 266 L N 7.264 128.631 121.223 0.241 0.000 2.298 266 L HA 0.574 4.972 4.340 0.098 0.000 0.284 266 L C -1.459 175.577 176.870 0.276 0.000 1.013 266 L CA -0.014 54.904 54.840 0.129 0.000 0.824 266 L CB 0.549 42.520 42.059 -0.147 0.000 1.221 266 L HN 0.204 nan 8.230 nan 0.000 0.418 267 F N 6.233 126.148 119.950 -0.058 0.000 2.334 267 F HA 0.395 4.979 4.527 0.096 0.000 0.367 267 F C -0.072 175.585 175.800 -0.239 0.000 1.115 267 F CA -0.983 56.960 58.000 -0.094 0.000 1.116 267 F CB 0.982 39.968 39.000 -0.022 0.000 1.230 267 F HN 0.291 nan 8.300 nan 0.000 0.484 268 L N 4.464 125.532 121.223 -0.260 0.000 2.356 268 L HA 0.207 4.606 4.340 0.098 0.000 0.282 268 L C 0.343 177.096 176.870 -0.196 0.000 1.132 268 L CA -0.278 54.311 54.840 -0.419 0.000 0.923 268 L CB -0.056 41.464 42.059 -0.898 0.000 1.278 268 L HN 0.477 nan 8.230 nan 0.000 0.436 269 N N 2.580 121.231 118.700 -0.082 0.000 2.447 269 N HA 0.218 5.017 4.740 0.098 0.000 0.271 269 N C -0.044 175.492 175.510 0.044 0.000 1.226 269 N CA -0.344 52.705 53.050 -0.002 0.000 0.980 269 N CB 0.665 39.170 38.487 0.030 0.000 1.206 269 N HN 0.321 nan 8.380 nan 0.000 0.558 270 K N -0.768 119.672 120.400 0.066 0.000 3.117 270 K HA -0.238 4.141 4.320 0.098 0.000 0.269 270 K C 0.496 177.207 176.600 0.186 0.000 1.098 270 K CA 0.908 57.259 56.287 0.107 0.000 0.785 270 K CB -1.172 31.396 32.500 0.114 0.000 1.242 270 K HN 0.721 nan 8.250 nan 0.000 0.491 271 K N 0.336 120.850 120.400 0.191 0.000 2.209 271 K HA -0.195 4.183 4.320 0.098 0.000 0.204 271 K C 1.366 178.116 176.600 0.250 0.000 1.048 271 K CA 1.907 58.384 56.287 0.316 0.000 0.940 271 K CB -0.057 32.645 32.500 0.336 0.000 0.729 271 K HN 0.397 nan 8.250 nan 0.000 0.451 272 D N 1.919 122.394 120.400 0.125 0.000 2.144 272 D HA -0.186 4.513 4.640 0.098 0.000 0.200 272 D C 2.065 178.428 176.300 0.104 0.000 0.978 272 D CA 0.940 54.975 54.000 0.058 0.000 0.833 272 D CB -0.349 40.468 40.800 0.028 0.000 0.961 272 D HN 0.343 nan 8.370 nan 0.000 0.470 273 L N -0.891 120.425 121.223 0.155 0.000 2.131 273 L HA -0.012 4.387 4.340 0.098 0.000 0.206 273 L C 2.606 179.619 176.870 0.237 0.000 1.087 273 L CA 0.543 55.480 54.840 0.163 0.000 0.767 273 L CB -0.493 41.657 42.059 0.151 0.000 0.917 273 L HN -0.086 nan 8.230 nan 0.000 0.441 274 F N 1.351 121.409 119.950 0.180 0.000 2.095 274 F HA -0.282 4.298 4.527 0.089 0.000 0.298 274 F C 2.587 178.522 175.800 0.225 0.000 1.104 274 F CA 2.069 60.216 58.000 0.245 0.000 1.232 274 F CB -0.175 38.975 39.000 0.250 0.000 0.987 274 F HN 0.094 nan 8.300 nan 0.000 0.475 275 E N -0.006 120.371 120.200 0.295 0.000 2.085 275 E HA -0.268 4.140 4.350 0.098 0.000 0.194 275 E C 2.053 178.657 176.600 0.006 0.000 0.994 275 E CA 1.770 58.239 56.400 0.115 0.000 0.801 275 E CB -0.199 29.423 29.700 -0.130 0.000 0.743 275 E HN 0.622 nan 8.360 nan 0.000 0.453 276 E N 0.016 120.231 120.200 0.026 0.000 2.107 276 E HA -0.135 4.274 4.350 0.098 0.000 0.191 276 E C 2.094 178.698 176.600 0.007 0.000 0.982 276 E CA 0.863 57.274 56.400 0.018 0.000 0.809 276 E CB 0.130 29.856 29.700 0.043 0.000 0.756 276 E HN 0.152 nan 8.360 nan 0.000 0.459 277 K N 0.392 120.798 120.400 0.011 0.000 2.076 277 K HA -0.076 4.302 4.320 0.098 0.000 0.204 277 K C 2.107 178.706 176.600 -0.001 0.000 1.051 277 K CA 0.445 56.745 56.287 0.022 0.000 0.949 277 K CB -0.090 32.476 32.500 0.108 0.000 0.726 277 K HN 0.019 nan 8.250 nan 0.000 0.443 278 I N 2.587 123.057 120.570 -0.168 0.000 2.399 278 I HA -0.309 3.920 4.170 0.098 0.000 0.254 278 I C 1.573 177.644 176.117 -0.076 0.000 1.146 278 I CA 1.585 62.738 61.300 -0.245 0.000 1.412 278 I CB -0.084 37.620 38.000 -0.494 0.000 1.076 278 I HN 0.078 nan 8.210 nan 0.000 0.432 279 K N 0.437 120.812 120.400 -0.041 0.000 2.026 279 K HA -0.216 4.162 4.320 0.098 0.000 0.208 279 K C 1.979 178.581 176.600 0.004 0.000 1.048 279 K CA 2.086 58.367 56.287 -0.011 0.000 0.929 279 K CB -0.198 32.299 32.500 -0.005 0.000 0.713 279 K HN 0.509 nan 8.250 nan 0.000 0.439 280 K N -0.401 120.004 120.400 0.008 0.000 2.244 280 K HA 0.133 4.511 4.320 0.098 0.000 0.200 280 K C 0.356 176.971 176.600 0.025 0.000 1.052 280 K CA 0.357 56.651 56.287 0.011 0.000 0.980 280 K CB 0.481 32.981 32.500 -0.000 0.000 0.838 280 K HN -0.204 nan 8.250 nan 0.000 0.481 281 S N 4.066 119.795 115.700 0.049 0.000 2.461 281 S HA 0.302 4.831 4.470 0.098 0.000 0.322 281 S C -2.484 172.231 174.600 0.191 0.000 1.063 281 S CA -1.374 56.873 58.200 0.079 0.000 1.120 281 S CB 1.281 64.479 63.200 -0.003 0.000 0.968 281 S HN 0.168 nan 8.310 nan 0.000 0.467 282 P HA 0.040 nan 4.420 nan 0.000 0.269 282 P C 0.759 178.226 177.300 0.278 0.000 1.209 282 P CA -0.496 62.706 63.100 0.170 0.000 0.776 282 P CB 0.728 32.506 31.700 0.130 0.000 0.876 283 L N 3.235 124.568 121.223 0.184 0.000 2.362 283 L HA -0.083 4.316 4.340 0.098 0.000 0.219 283 L C 2.367 179.404 176.870 0.279 0.000 1.134 283 L CA 1.997 56.931 54.840 0.156 0.000 0.807 283 L CB -1.464 40.437 42.059 -0.262 0.000 0.927 283 L HN 0.418 nan 8.230 nan 0.000 0.447 284 T N -1.122 113.593 114.554 0.268 0.000 3.025 284 T HA -0.136 4.273 4.350 0.098 0.000 0.270 284 T C 1.843 176.659 174.700 0.194 0.000 1.126 284 T CA 1.377 63.624 62.100 0.246 0.000 1.105 284 T CB -0.416 68.564 68.868 0.186 0.000 0.884 284 T HN 0.443 nan 8.240 nan 0.000 0.522 285 I N -0.201 120.486 120.570 0.195 0.000 2.315 285 I HA -0.105 4.124 4.170 0.098 0.000 0.248 285 I C 2.715 178.897 176.117 0.108 0.000 1.117 285 I CA 0.819 62.194 61.300 0.124 0.000 1.404 285 I CB -0.311 37.743 38.000 0.090 0.000 1.071 285 I HN 0.411 nan 8.210 nan 0.000 0.419 286 C N -0.397 119.012 119.300 0.182 0.000 2.518 286 C HA 0.015 4.533 4.460 0.098 0.000 0.283 286 C C 0.752 175.687 174.990 -0.092 0.000 1.351 286 C CA -0.017 59.027 59.018 0.044 0.000 1.745 286 C CB -0.422 27.390 27.740 0.122 0.000 2.107 286 C HN 0.358 nan 8.230 nan 0.000 0.502 287 Y N 1.671 122.129 120.300 0.263 0.000 2.805 287 Y HA 0.332 4.961 4.550 0.132 0.000 0.339 287 Y C -1.491 174.524 175.900 0.192 0.000 1.012 287 Y CA -2.234 56.033 58.100 0.277 0.000 1.262 287 Y CB 0.487 39.161 38.460 0.357 0.000 1.100 287 Y HN 0.235 nan 8.280 nan 0.000 0.559 288 P HA -0.251 nan 4.420 nan 0.000 0.220 288 P C 0.912 178.309 177.300 0.163 0.000 1.144 288 P CA 1.618 64.814 63.100 0.161 0.000 0.800 288 P CB 0.489 32.245 31.700 0.094 0.000 0.772 289 E N -0.661 119.668 120.200 0.215 0.000 2.478 289 E HA -0.132 4.276 4.350 0.098 0.000 0.194 289 E C 0.379 177.050 176.600 0.118 0.000 1.045 289 E CA -0.431 56.067 56.400 0.164 0.000 0.868 289 E CB -1.193 28.621 29.700 0.190 0.000 0.885 289 E HN 0.238 nan 8.360 nan 0.000 0.505 290 Y N 1.955 122.224 120.300 -0.052 0.000 2.729 290 Y HA 0.186 4.765 4.550 0.049 0.000 0.331 290 Y C 0.882 176.664 175.900 -0.196 0.000 1.208 290 Y CA 0.269 58.167 58.100 -0.336 0.000 1.521 290 Y CB 0.660 38.861 38.460 -0.431 0.000 1.233 290 Y HN 0.072 nan 8.280 nan 0.000 0.539 291 A N 5.139 127.547 122.820 -0.687 0.000 2.503 291 A HA 0.435 4.814 4.320 0.098 0.000 0.263 291 A C 1.047 178.188 177.584 -0.738 0.000 1.258 291 A CA 0.258 51.972 52.037 -0.539 0.000 0.936 291 A CB -0.615 18.231 19.000 -0.257 0.000 1.070 291 A HN 0.892 nan 8.150 nan 0.000 0.522 292 G N -0.002 107.879 108.800 -1.531 0.000 2.535 292 G HA2 0.415 4.434 3.960 0.098 0.000 0.282 292 G HA3 0.415 4.434 3.960 0.098 0.000 0.282 292 G C 0.472 175.066 174.900 -0.510 0.000 1.350 292 G CA 0.435 44.984 45.100 -0.918 0.000 1.039 292 G HN 0.667 nan 8.290 nan 0.000 0.509 293 S N -1.153 114.474 115.700 -0.121 0.000 2.632 293 S HA 0.179 4.707 4.470 0.098 0.000 0.267 293 S C 0.455 175.137 174.600 0.137 0.000 1.276 293 S CA -0.697 57.502 58.200 -0.002 0.000 0.998 293 S CB 1.012 64.217 63.200 0.007 0.000 0.953 293 S HN 0.417 nan 8.310 nan 0.000 0.547 294 N N 2.049 120.805 118.700 0.094 0.000 2.597 294 N HA 0.142 4.940 4.740 0.098 0.000 0.269 294 N C -0.174 175.363 175.510 0.044 0.000 1.204 294 N CA 0.049 53.153 53.050 0.089 0.000 0.947 294 N CB 0.104 38.628 38.487 0.061 0.000 1.258 294 N HN 0.819 nan 8.380 nan 0.000 0.508 295 T N -3.070 111.520 114.554 0.061 0.000 2.918 295 T HA 0.109 4.517 4.350 0.098 0.000 0.283 295 T C 1.326 176.070 174.700 0.073 0.000 1.001 295 T CA -0.700 61.438 62.100 0.063 0.000 1.041 295 T CB 1.410 70.316 68.868 0.062 0.000 1.028 295 T HN 0.207 nan 8.240 nan 0.000 0.511 296 Y N 1.698 121.998 120.300 -0.001 0.000 2.114 296 Y HA -0.187 4.433 4.550 0.117 0.000 0.282 296 Y C 2.138 178.083 175.900 0.075 0.000 1.165 296 Y CA 2.149 60.279 58.100 0.049 0.000 1.148 296 Y CB -0.535 37.945 38.460 0.033 0.000 0.972 296 Y HN 0.788 nan 8.280 nan 0.000 0.504 297 E N 0.578 120.728 120.200 -0.083 0.000 2.038 297 E HA -0.214 4.194 4.350 0.098 0.000 0.195 297 E C 2.194 178.699 176.600 -0.158 0.000 1.000 297 E CA 2.087 58.376 56.400 -0.187 0.000 0.803 297 E CB -0.343 29.346 29.700 -0.019 0.000 0.750 297 E HN 0.645 nan 8.360 nan 0.000 0.448 298 E N -0.323 119.861 120.200 -0.026 0.000 2.152 298 E HA -0.077 4.332 4.350 0.098 0.000 0.192 298 E C 1.952 178.600 176.600 0.079 0.000 0.983 298 E CA 0.706 57.145 56.400 0.065 0.000 0.818 298 E CB -0.051 29.734 29.700 0.143 0.000 0.758 298 E HN 0.258 nan 8.360 nan 0.000 0.467 299 A N 1.409 124.232 122.820 0.004 0.000 1.872 299 A HA -0.052 4.326 4.320 0.098 0.000 0.214 299 A C 2.371 179.925 177.584 -0.049 0.000 1.187 299 A CA 1.502 53.485 52.037 -0.090 0.000 0.614 299 A CB -0.564 18.431 19.000 -0.008 0.000 0.826 299 A HN 0.286 nan 8.150 nan 0.000 0.442 300 A N 0.013 122.742 122.820 -0.152 0.000 1.877 300 A HA 0.135 4.513 4.320 0.098 0.000 0.216 300 A C 2.526 180.042 177.584 -0.113 0.000 1.186 300 A CA 2.244 54.076 52.037 -0.341 0.000 0.620 300 A CB -1.122 17.368 19.000 -0.850 0.000 0.822 300 A HN 1.083 nan 8.150 nan 0.000 0.443 301 A N -1.612 121.130 122.820 -0.129 0.000 1.908 301 A HA -0.165 4.213 4.320 0.098 0.000 0.218 301 A C 2.153 179.748 177.584 0.017 0.000 1.181 301 A CA 1.778 53.805 52.037 -0.017 0.000 0.627 301 A CB -0.879 18.111 19.000 -0.018 0.000 0.818 301 A HN 0.713 nan 8.150 nan 0.000 0.445 302 Y N 0.398 120.635 120.300 -0.104 0.000 2.165 302 Y HA -0.194 4.363 4.550 0.012 0.000 0.286 302 Y C 2.042 177.807 175.900 -0.224 0.000 1.155 302 Y CA 1.834 59.844 58.100 -0.151 0.000 1.164 302 Y CB -0.194 38.120 38.460 -0.243 0.000 0.978 302 Y HN 0.289 nan 8.280 nan 0.000 0.513 303 I N -0.151 120.346 120.570 -0.123 0.000 2.315 303 I HA -0.320 3.909 4.170 0.098 0.000 0.248 303 I C 2.549 178.647 176.117 -0.030 0.000 1.117 303 I CA 1.603 62.847 61.300 -0.093 0.000 1.404 303 I CB -0.491 37.488 38.000 -0.035 0.000 1.071 303 I HN 0.323 nan 8.210 nan 0.000 0.419 304 Q N 0.421 120.202 119.800 -0.031 0.000 2.096 304 Q HA -0.249 4.149 4.340 0.098 0.000 0.204 304 Q C 2.523 178.486 176.000 -0.062 0.000 0.982 304 Q CA 2.228 58.002 55.803 -0.050 0.000 0.850 304 Q CB -0.074 28.707 28.738 0.073 0.000 0.901 304 Q HN 0.560 nan 8.270 nan 0.000 0.422 305 C N 0.804 120.030 119.300 -0.122 0.000 2.440 305 C HA -0.085 4.434 4.460 0.098 0.000 0.278 305 C C 2.667 177.532 174.990 -0.208 0.000 1.295 305 C CA 0.393 59.312 59.018 -0.166 0.000 1.738 305 C CB -0.759 26.846 27.740 -0.224 0.000 1.987 305 C HN 0.589 nan 8.230 nan 0.000 0.492 306 Q N -0.001 119.607 119.800 -0.320 0.000 2.061 306 Q HA -0.147 4.251 4.340 0.098 0.000 0.204 306 Q C 1.971 177.846 176.000 -0.209 0.000 0.984 306 Q CA 1.806 57.417 55.803 -0.320 0.000 0.846 306 Q CB -0.578 27.915 28.738 -0.409 0.000 0.902 306 Q HN 0.707 nan 8.270 nan 0.000 0.421 307 F N 1.192 121.023 119.950 -0.198 0.000 2.084 307 F HA -0.114 4.465 4.527 0.087 0.000 0.296 307 F C 2.418 178.176 175.800 -0.069 0.000 1.111 307 F CA 1.174 59.055 58.000 -0.199 0.000 1.224 307 F CB -0.273 38.452 39.000 -0.458 0.000 0.991 307 F HN 0.133 nan 8.300 nan 0.000 0.471 308 E N -0.077 120.174 120.200 0.085 0.000 2.160 308 E HA -0.218 4.191 4.350 0.098 0.000 0.195 308 E C 1.453 178.082 176.600 0.048 0.000 0.991 308 E CA 1.328 57.774 56.400 0.078 0.000 0.810 308 E CB -0.224 29.476 29.700 0.001 0.000 0.742 308 E HN 0.360 nan 8.360 nan 0.000 0.466 309 D N 0.344 120.739 120.400 -0.007 0.000 2.348 309 D HA -0.077 4.621 4.640 0.098 0.000 0.216 309 D C 1.686 177.975 176.300 -0.018 0.000 0.970 309 D CA 0.501 54.483 54.000 -0.029 0.000 0.889 309 D CB 0.027 40.786 40.800 -0.068 0.000 0.912 309 D HN 0.211 nan 8.370 nan 0.000 0.524 310 L N 0.188 121.416 121.223 0.008 0.000 2.376 310 L HA -0.056 4.343 4.340 0.098 0.000 0.219 310 L C 0.990 177.847 176.870 -0.022 0.000 1.133 310 L CA -0.015 54.821 54.840 -0.006 0.000 0.816 310 L CB -0.439 41.632 42.059 0.019 0.000 0.933 310 L HN -0.087 nan 8.230 nan 0.000 0.449 311 N N 1.469 120.168 118.700 -0.000 0.000 2.434 311 N HA -0.070 4.729 4.740 0.098 0.000 0.268 311 N C 0.622 176.108 175.510 -0.039 0.000 1.256 311 N CA 0.392 53.421 53.050 -0.035 0.000 0.914 311 N CB 0.667 39.146 38.487 -0.013 0.000 1.088 311 N HN -0.034 nan 8.380 nan 0.000 0.478 312 K N 3.275 123.645 120.400 -0.050 0.000 2.444 312 K HA 0.106 4.484 4.320 0.098 0.000 0.193 312 K C -0.005 176.574 176.600 -0.035 0.000 1.024 312 K CA 0.304 56.566 56.287 -0.040 0.000 1.077 312 K CB 0.351 32.825 32.500 -0.043 0.000 0.833 312 K HN 0.544 nan 8.250 nan 0.000 0.517 313 R N 0.456 120.934 120.500 -0.036 0.000 2.638 313 R HA 0.219 4.617 4.340 0.098 0.000 0.269 313 R C 0.468 176.750 176.300 -0.030 0.000 1.393 313 R CA -0.161 55.921 56.100 -0.030 0.000 1.531 313 R CB 0.508 30.790 30.300 -0.029 0.000 1.327 313 R HN -0.058 nan 8.270 nan 0.000 0.709 314 K N 0.418 120.800 120.400 -0.029 0.000 2.286 314 K HA -0.169 4.209 4.320 0.098 0.000 0.203 314 K C 0.636 177.219 176.600 -0.028 0.000 1.045 314 K CA 1.175 57.443 56.287 -0.031 0.000 0.935 314 K CB 0.196 32.680 32.500 -0.027 0.000 0.737 314 K HN 0.322 nan 8.250 nan 0.000 0.460 315 D N -0.176 120.212 120.400 -0.021 0.000 2.137 315 D HA -0.060 4.638 4.640 0.098 0.000 0.202 315 D C 1.756 178.048 176.300 -0.014 0.000 0.970 315 D CA 1.178 55.168 54.000 -0.015 0.000 0.837 315 D CB 0.010 40.803 40.800 -0.012 0.000 0.981 315 D HN 0.112 nan 8.370 nan 0.000 0.475 316 T N 1.340 115.885 114.554 -0.015 0.000 2.673 316 T HA -0.005 4.404 4.350 0.098 0.000 0.248 316 T C 1.031 175.724 174.700 -0.012 0.000 1.080 316 T CA 0.527 62.622 62.100 -0.009 0.000 1.203 316 T CB 0.050 68.913 68.868 -0.009 0.000 0.893 316 T HN -0.072 nan 8.240 nan 0.000 0.404 317 K N 2.378 122.765 120.400 -0.022 0.000 2.270 317 K HA 0.301 4.680 4.320 0.098 0.000 0.276 317 K C -0.140 176.413 176.600 -0.079 0.000 1.023 317 K CA -0.034 56.232 56.287 -0.035 0.000 0.955 317 K CB 0.896 33.376 32.500 -0.033 0.000 0.975 317 K HN 0.382 nan 8.250 nan 0.000 0.471 318 E N 3.629 123.744 120.200 -0.141 0.000 2.187 318 E HA 0.265 4.674 4.350 0.098 0.000 0.268 318 E C -1.045 175.265 176.600 -0.483 0.000 0.896 318 E CA -0.607 55.615 56.400 -0.296 0.000 0.766 318 E CB 0.983 30.475 29.700 -0.346 0.000 1.142 318 E HN 0.415 nan 8.360 nan 0.000 0.408 319 I N 4.353 124.700 120.570 -0.371 0.000 2.353 319 I HA 0.175 4.403 4.170 0.098 0.000 0.293 319 I C -0.896 174.988 176.117 -0.389 0.000 0.992 319 I CA -0.858 60.290 61.300 -0.253 0.000 1.268 319 I CB 0.777 38.784 38.000 0.012 0.000 1.387 319 I HN 0.573 nan 8.210 nan 0.000 0.478 320 Y N 4.111 124.457 120.300 0.076 0.000 2.700 320 Y HA 0.276 4.886 4.550 0.100 0.000 0.333 320 Y C 0.500 176.420 175.900 0.033 0.000 1.036 320 Y CA -0.656 57.477 58.100 0.054 0.000 1.287 320 Y CB 0.535 39.072 38.460 0.128 0.000 1.132 320 Y HN 0.408 nan 8.280 nan 0.000 0.510 321 T N 3.779 118.318 114.554 -0.025 0.000 2.845 321 T HA 0.356 4.765 4.350 0.098 0.000 0.288 321 T C -0.530 173.978 174.700 -0.320 0.000 0.980 321 T CA -0.528 61.499 62.100 -0.122 0.000 1.071 321 T CB 0.420 69.171 68.868 -0.195 0.000 0.941 321 T HN 0.467 nan 8.240 nan 0.000 0.487 322 H N 1.452 120.509 119.070 -0.021 0.000 2.856 322 H HA 0.288 4.905 4.556 0.102 0.000 0.355 322 H C -1.075 174.115 175.328 -0.230 0.000 1.079 322 H CA -0.658 55.367 56.048 -0.039 0.000 1.240 322 H CB 1.187 30.913 29.762 -0.060 0.000 1.701 322 H HN 0.483 nan 8.280 nan 0.000 0.527 323 F N 2.291 122.261 119.950 0.033 0.000 2.420 323 F HA 0.244 4.823 4.527 0.086 0.000 0.352 323 F C 1.218 176.987 175.800 -0.050 0.000 1.108 323 F CA -0.043 57.947 58.000 -0.015 0.000 1.162 323 F CB 1.241 40.258 39.000 0.028 0.000 1.118 323 F HN 0.404 nan 8.300 nan 0.000 0.510 324 T N -0.457 114.099 114.554 0.003 0.000 2.888 324 T HA 0.529 4.937 4.350 0.098 0.000 0.288 324 T C -1.181 173.513 174.700 -0.008 0.000 1.063 324 T CA -0.945 61.109 62.100 -0.077 0.000 1.010 324 T CB 1.664 70.343 68.868 -0.315 0.000 1.214 324 T HN 0.671 nan 8.240 nan 0.000 0.533 325 C N 1.811 121.091 119.300 -0.032 0.000 2.978 325 C HA 0.764 5.283 4.460 0.098 0.000 0.274 325 C C 1.794 176.761 174.990 -0.039 0.000 1.087 325 C CA 0.009 59.018 59.018 -0.014 0.000 1.453 325 C CB -1.223 26.510 27.740 -0.012 0.000 1.838 325 C HN 1.138 nan 8.230 nan 0.000 0.470 326 A N 2.860 125.663 122.820 -0.029 0.000 2.042 326 A HA -0.162 4.216 4.320 0.098 0.000 0.222 326 A C 2.056 179.605 177.584 -0.058 0.000 1.167 326 A CA 2.648 54.669 52.037 -0.027 0.000 0.649 326 A CB -0.579 18.425 19.000 0.008 0.000 0.809 326 A HN 1.221 nan 8.150 nan 0.000 0.457 327 T N -2.947 111.564 114.554 -0.072 0.000 3.129 327 T HA 0.088 4.496 4.350 0.098 0.000 0.251 327 T C 0.334 174.974 174.700 -0.100 0.000 1.117 327 T CA 0.462 62.495 62.100 -0.111 0.000 1.034 327 T CB -0.064 68.714 68.868 -0.150 0.000 0.968 327 T HN 0.328 nan 8.240 nan 0.000 0.526 328 D N 1.479 121.834 120.400 -0.074 0.000 2.467 328 D HA 0.224 4.922 4.640 0.098 0.000 0.220 328 D C 0.860 177.120 176.300 -0.067 0.000 1.103 328 D CA -0.176 53.786 54.000 -0.064 0.000 0.886 328 D CB 1.362 42.132 40.800 -0.049 0.000 1.025 328 D HN 0.020 nan 8.370 nan 0.000 0.514 329 T N 2.922 117.430 114.554 -0.078 0.000 2.653 329 T HA -0.235 4.174 4.350 0.098 0.000 0.268 329 T C 1.745 176.402 174.700 -0.072 0.000 1.035 329 T CA 1.373 63.419 62.100 -0.090 0.000 1.154 329 T CB 0.104 68.913 68.868 -0.097 0.000 0.862 329 T HN 0.452 nan 8.240 nan 0.000 0.441 330 K N 1.139 121.509 120.400 -0.051 0.000 2.032 330 K HA -0.166 4.212 4.320 0.098 0.000 0.209 330 K C 2.368 178.975 176.600 0.012 0.000 1.048 330 K CA 1.588 57.861 56.287 -0.024 0.000 0.927 330 K CB -0.281 32.202 32.500 -0.028 0.000 0.712 330 K HN 0.360 nan 8.250 nan 0.000 0.441 331 N N 0.198 118.893 118.700 -0.009 0.000 2.084 331 N HA -0.156 4.643 4.740 0.098 0.000 0.190 331 N C 1.799 177.332 175.510 0.039 0.000 1.030 331 N CA 1.552 54.611 53.050 0.015 0.000 0.849 331 N CB 0.037 38.508 38.487 -0.025 0.000 1.012 331 N HN 0.046 nan 8.380 nan 0.000 0.423 332 V N 1.567 121.469 119.914 -0.020 0.000 2.332 332 V HA -0.250 3.929 4.120 0.098 0.000 0.248 332 V C 2.687 178.788 176.094 0.011 0.000 1.055 332 V CA 1.977 64.259 62.300 -0.030 0.000 1.038 332 V CB -0.823 30.963 31.823 -0.061 0.000 0.651 332 V HN 0.457 nan 8.190 nan 0.000 0.450 333 Q N -0.510 119.279 119.800 -0.020 0.000 2.030 333 Q HA -0.283 4.116 4.340 0.098 0.000 0.204 333 Q C 2.176 178.212 176.000 0.061 0.000 0.986 333 Q CA 2.563 58.346 55.803 -0.034 0.000 0.843 333 Q CB -0.351 28.342 28.738 -0.076 0.000 0.904 333 Q HN 0.611 nan 8.270 nan 0.000 0.420 334 F N 0.246 120.180 119.950 -0.026 0.000 2.095 334 F HA -0.233 4.351 4.527 0.095 0.000 0.298 334 F C 1.895 177.679 175.800 -0.027 0.000 1.104 334 F CA 1.658 59.654 58.000 -0.007 0.000 1.232 334 F CB -0.377 38.614 39.000 -0.015 0.000 0.987 334 F HN -0.039 nan 8.300 nan 0.000 0.475 335 V N -0.236 119.682 119.914 0.007 0.000 2.358 335 V HA -0.286 3.893 4.120 0.098 0.000 0.246 335 V C 2.174 178.152 176.094 -0.194 0.000 1.047 335 V CA 2.002 64.163 62.300 -0.233 0.000 1.035 335 V CB -0.948 30.711 31.823 -0.273 0.000 0.658 335 V HN 0.434 nan 8.190 nan 0.000 0.452 336 F N 0.970 120.847 119.950 -0.121 0.000 2.365 336 F HA -0.129 4.457 4.527 0.097 0.000 0.300 336 F C 2.189 177.983 175.800 -0.011 0.000 1.090 336 F CA 1.591 59.570 58.000 -0.036 0.000 1.408 336 F CB -0.217 38.746 39.000 -0.061 0.000 1.060 336 F HN 0.223 nan 8.300 nan 0.000 0.534 337 D N 0.146 120.537 120.400 -0.016 0.000 2.117 337 D HA -0.153 4.545 4.640 0.098 0.000 0.198 337 D C 2.223 178.442 176.300 -0.135 0.000 0.982 337 D CA 1.300 55.335 54.000 0.058 0.000 0.828 337 D CB -0.031 40.770 40.800 0.001 0.000 0.967 337 D HN 0.327 nan 8.370 nan 0.000 0.464 338 A N 0.346 122.978 122.820 -0.314 0.000 1.969 338 A HA -0.057 4.321 4.320 0.098 0.000 0.218 338 A C 2.550 180.017 177.584 -0.196 0.000 1.169 338 A CA 0.962 52.836 52.037 -0.271 0.000 0.635 338 A CB -0.486 18.319 19.000 -0.326 0.000 0.810 338 A HN 0.215 nan 8.150 nan 0.000 0.445 339 V N -0.361 119.397 119.914 -0.260 0.000 2.427 339 V HA -0.187 3.991 4.120 0.098 0.000 0.248 339 V C 2.689 178.629 176.094 -0.257 0.000 1.051 339 V CA 2.352 64.514 62.300 -0.229 0.000 1.048 339 V CB -1.125 30.552 31.823 -0.243 0.000 0.666 339 V HN 0.584 nan 8.190 nan 0.000 0.456 340 T N -0.309 114.070 114.554 -0.292 0.000 2.746 340 T HA -0.183 4.225 4.350 0.098 0.000 0.267 340 T C 1.655 176.297 174.700 -0.097 0.000 1.039 340 T CA 1.627 63.659 62.100 -0.114 0.000 1.142 340 T CB -0.374 68.513 68.868 0.031 0.000 0.866 340 T HN 0.470 nan 8.240 nan 0.000 0.444 341 D N 0.854 121.183 120.400 -0.118 0.000 2.149 341 D HA -0.067 4.631 4.640 0.098 0.000 0.198 341 D C 2.221 178.447 176.300 -0.123 0.000 0.990 341 D CA 0.665 54.601 54.000 -0.107 0.000 0.839 341 D CB -0.453 40.292 40.800 -0.092 0.000 0.948 341 D HN 0.216 nan 8.370 nan 0.000 0.460 342 V N 1.549 121.355 119.914 -0.179 0.000 2.358 342 V HA -0.199 3.980 4.120 0.098 0.000 0.246 342 V C 2.480 178.442 176.094 -0.220 0.000 1.047 342 V CA 0.873 63.002 62.300 -0.284 0.000 1.035 342 V CB -0.196 31.284 31.823 -0.572 0.000 0.658 342 V HN 0.166 nan 8.190 nan 0.000 0.452 343 I N -0.222 120.252 120.570 -0.160 0.000 2.208 343 I HA -0.243 3.986 4.170 0.098 0.000 0.245 343 I C 2.346 178.413 176.117 -0.083 0.000 1.097 343 I CA 1.911 63.154 61.300 -0.095 0.000 1.363 343 I CB -0.930 37.048 38.000 -0.037 0.000 1.051 343 I HN 0.268 nan 8.210 nan 0.000 0.413 344 I N 1.341 121.860 120.570 -0.085 0.000 2.076 344 I HA -0.356 3.873 4.170 0.098 0.000 0.237 344 I C 2.671 178.751 176.117 -0.063 0.000 1.059 344 I CA 1.851 63.103 61.300 -0.079 0.000 1.317 344 I CB -0.484 37.466 38.000 -0.084 0.000 1.037 344 I HN 0.279 nan 8.210 nan 0.000 0.398 345 K N 0.507 120.870 120.400 -0.061 0.000 2.209 345 K HA -0.152 4.226 4.320 0.098 0.000 0.204 345 K C 1.586 178.172 176.600 -0.022 0.000 1.048 345 K CA 1.783 58.047 56.287 -0.037 0.000 0.940 345 K CB -0.476 32.007 32.500 -0.029 0.000 0.729 345 K HN 0.184 nan 8.250 nan 0.000 0.451 346 N N 1.643 120.322 118.700 -0.034 0.000 2.453 346 N HA -0.108 4.691 4.740 0.098 0.000 0.183 346 N C 0.631 176.141 175.510 -0.000 0.000 1.041 346 N CA 0.580 53.629 53.050 -0.001 0.000 0.900 346 N CB -0.209 38.273 38.487 -0.007 0.000 0.961 346 N HN 0.403 nan 8.380 nan 0.000 0.443 347 N N 0.811 119.499 118.700 -0.020 0.000 2.441 347 N HA -0.033 4.766 4.740 0.098 0.000 0.225 347 N C -0.543 174.959 175.510 -0.013 0.000 1.208 347 N CA -0.190 52.847 53.050 -0.021 0.000 0.847 347 N CB -0.127 38.335 38.487 -0.041 0.000 1.121 347 N HN -0.022 nan 8.380 nan 0.000 0.479 348 L N -0.808 120.413 121.223 -0.003 0.000 4.061 348 L HA -0.328 4.071 4.340 0.098 0.000 0.466 348 L C 0.263 177.129 176.870 -0.007 0.000 1.140 348 L CA 1.722 56.563 54.840 0.001 0.000 0.764 348 L CB -2.332 39.730 42.059 0.006 0.000 1.688 348 L HN 0.444 nan 8.230 nan 0.000 0.855 349 K N 0.000 120.392 120.400 -0.014 0.000 2.780 349 K HA 0.000 4.379 4.320 0.098 0.000 0.191 349 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 349 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543