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 3ecc_1_A DATA FIRST_RESID 42 DATA SEQUENCE AKRYWNANLD TYHPKNVSQN RALLTIRVFV HNFNPEEGKG LTFVGSPGVG DATA SEQUENCE KTHLAVATLK AIYEKKGIRG YFFDTKDLIF RLKHLMDEGK DTKFLKTVLN DATA SEQUENCE SPVLVLDDLG SERLSDWQRE LISYIITYRY NNLKSTIITT NYSLQRXXXS DATA SEQUENCE SVRISADLAS RLGENVVSKI YEMNELLVIK GSDLR 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 42 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.589 177.584 0.008 0.000 1.274 42 A CA 0.000 52.048 52.037 0.018 0.000 0.836 42 A CB 0.000 19.031 19.000 0.051 0.000 0.831 43 K N 0.688 121.121 120.400 0.055 0.000 2.896 43 K HA 0.225 4.546 4.320 0.000 0.000 0.210 43 K C 0.965 177.638 176.600 0.121 0.000 1.116 43 K CA 0.060 56.407 56.287 0.100 0.000 1.050 43 K CB 1.051 33.613 32.500 0.103 0.000 0.812 43 K HN 0.515 nan 8.250 nan 0.000 0.462 44 R N -0.156 120.345 120.500 0.001 0.000 2.193 44 R HA -0.049 4.291 4.340 0.000 0.000 0.213 44 R C 0.199 176.314 176.300 -0.307 0.000 1.055 44 R CA 1.275 57.285 56.100 -0.151 0.000 0.995 44 R CB 0.084 30.168 30.300 -0.360 0.000 0.893 44 R HN 0.131 nan 8.270 nan 0.000 0.459 45 Y N 0.985 121.237 120.300 -0.080 0.000 2.746 45 Y HA 0.125 4.675 4.550 -0.000 0.000 0.312 45 Y C 1.073 176.820 175.900 -0.256 0.000 1.117 45 Y CA -1.167 56.788 58.100 -0.243 0.000 1.324 45 Y CB -0.333 37.925 38.460 -0.336 0.000 1.173 45 Y HN 0.227 nan 8.280 nan 0.000 0.529 46 W N 1.299 122.576 121.300 -0.039 0.000 2.341 46 W HA -0.226 4.434 4.660 -0.000 0.000 0.283 46 W C 0.687 177.186 176.519 -0.032 0.000 1.215 46 W CA 1.587 58.906 57.345 -0.044 0.000 1.211 46 W CB -0.608 28.827 29.460 -0.042 0.000 1.131 46 W HN 0.373 nan 8.180 nan 0.000 0.552 47 N N 1.213 119.287 118.700 -1.043 0.000 2.230 47 N HA 0.128 4.868 4.740 0.000 0.000 0.202 47 N C 0.314 175.526 175.510 -0.498 0.000 1.119 47 N CA 0.323 52.715 53.050 -1.095 0.000 0.851 47 N CB -0.374 37.061 38.487 -1.753 0.000 0.990 47 N HN 0.029 nan 8.380 nan 0.000 0.497 48 A N 1.188 123.756 122.820 -0.419 0.000 2.797 48 A HA 0.205 4.525 4.320 0.000 0.000 0.296 48 A C -0.146 177.257 177.584 -0.301 0.000 1.580 48 A CA -0.412 51.309 52.037 -0.528 0.000 1.277 48 A CB -0.575 17.985 19.000 -0.734 0.000 1.101 48 A HN 0.310 nan 8.150 nan 0.000 0.562 49 N N 1.352 119.969 118.700 -0.137 0.000 2.404 49 N HA 0.314 5.054 4.740 0.000 0.000 0.297 49 N C 0.559 176.077 175.510 0.013 0.000 1.163 49 N CA -0.691 52.323 53.050 -0.060 0.000 0.864 49 N CB 1.658 40.123 38.487 -0.035 0.000 1.247 49 N HN 0.467 nan 8.380 nan 0.000 0.510 50 L N 0.370 121.587 121.223 -0.010 0.000 2.633 50 L HA -0.091 4.249 4.340 0.000 0.000 0.235 50 L C 1.420 178.297 176.870 0.012 0.000 1.163 50 L CA 0.837 55.677 54.840 0.001 0.000 0.859 50 L CB -0.175 41.871 42.059 -0.021 0.000 0.973 50 L HN 0.587 nan 8.230 nan 0.000 0.451 51 D N -0.997 119.403 120.400 0.000 0.000 2.615 51 D HA -0.056 4.584 4.640 0.000 0.000 0.259 51 D C 1.755 177.995 176.300 -0.099 0.000 0.999 51 D CA 0.809 54.784 54.000 -0.041 0.000 0.938 51 D CB 0.495 41.287 40.800 -0.013 0.000 1.121 51 D HN 0.077 nan 8.370 nan 0.000 0.487 52 T N 0.041 114.583 114.554 -0.020 0.000 2.996 52 T HA -0.177 4.173 4.350 0.000 0.000 0.271 52 T C 0.612 175.298 174.700 -0.023 0.000 1.126 52 T CA 0.520 62.628 62.100 0.013 0.000 1.103 52 T CB -0.392 68.492 68.868 0.027 0.000 0.870 52 T HN 0.148 nan 8.240 nan 0.000 0.528 53 Y N 2.568 122.767 120.300 -0.168 0.000 2.436 53 Y HA 0.232 4.782 4.550 -0.000 0.000 0.343 53 Y C -0.193 175.465 175.900 -0.402 0.000 1.008 53 Y CA -0.902 57.092 58.100 -0.177 0.000 1.241 53 Y CB 0.082 38.509 38.460 -0.056 0.000 1.153 53 Y HN 0.189 nan 8.280 nan 0.000 0.521 54 H N 6.661 125.508 119.070 -0.371 0.000 2.718 54 H HA 0.295 4.851 4.556 -0.000 0.000 0.295 54 H C -2.311 172.798 175.328 -0.364 0.000 1.051 54 H CA -2.238 53.674 56.048 -0.227 0.000 1.260 54 H CB 0.408 30.074 29.762 -0.160 0.000 1.403 54 H HN 0.521 nan 8.280 nan 0.000 0.488 55 P HA -0.050 nan 4.420 nan 0.000 0.264 55 P C 0.214 177.501 177.300 -0.021 0.000 1.183 55 P CA -0.017 63.097 63.100 0.025 0.000 0.763 55 P CB 1.327 33.135 31.700 0.180 0.000 0.807 56 K N 1.579 121.961 120.400 -0.031 0.000 2.358 56 K HA 0.110 4.430 4.320 0.000 0.000 0.200 56 K C 0.765 177.368 176.600 0.005 0.000 1.030 56 K CA 0.081 56.351 56.287 -0.029 0.000 1.097 56 K CB 0.262 32.726 32.500 -0.060 0.000 0.862 56 K HN 0.627 nan 8.250 nan 0.000 0.534 57 N N -2.191 116.529 118.700 0.032 0.000 3.308 57 N HA -0.002 4.738 4.740 0.000 0.000 0.276 57 N C 0.748 176.289 175.510 0.052 0.000 1.533 57 N CA -0.512 52.560 53.050 0.037 0.000 0.878 57 N CB 0.845 39.353 38.487 0.035 0.000 1.566 57 N HN -0.335 nan 8.380 nan 0.000 0.546 58 V N 0.963 120.904 119.914 0.045 0.000 2.332 58 V HA -0.203 3.917 4.120 0.000 0.000 0.248 58 V C 2.511 178.640 176.094 0.057 0.000 1.055 58 V CA 2.465 64.793 62.300 0.047 0.000 1.038 58 V CB -0.950 30.895 31.823 0.036 0.000 0.651 58 V HN 0.752 nan 8.190 nan 0.000 0.450 59 S N -0.708 115.029 115.700 0.061 0.000 2.365 59 S HA -0.316 4.154 4.470 0.000 0.000 0.225 59 S C 2.023 176.680 174.600 0.094 0.000 1.039 59 S CA 1.922 60.165 58.200 0.071 0.000 1.033 59 S CB -0.333 62.911 63.200 0.074 0.000 0.887 59 S HN 0.677 nan 8.310 nan 0.000 0.447 60 Q N 0.316 120.187 119.800 0.119 0.000 2.224 60 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 60 Q C 1.990 178.098 176.000 0.179 0.000 0.970 60 Q CA 1.090 57.006 55.803 0.187 0.000 0.865 60 Q CB -0.148 28.738 28.738 0.246 0.000 0.922 60 Q HN 0.496 nan 8.270 nan 0.000 0.445 61 N N 0.537 119.313 118.700 0.127 0.000 2.171 61 N HA -0.094 4.646 4.740 0.000 0.000 0.184 61 N C 1.511 177.064 175.510 0.072 0.000 1.021 61 N CA 0.910 54.021 53.050 0.102 0.000 0.854 61 N CB 0.227 38.760 38.487 0.077 0.000 0.994 61 N HN 0.053 nan 8.380 nan 0.000 0.426 62 R N -0.066 120.471 120.500 0.061 0.000 2.092 62 R HA 0.048 4.388 4.340 0.000 0.000 0.231 62 R C 2.179 178.503 176.300 0.040 0.000 1.119 62 R CA 1.084 57.211 56.100 0.044 0.000 0.970 62 R CB -0.399 29.923 30.300 0.037 0.000 0.864 62 R HN 0.255 nan 8.270 nan 0.000 0.440 63 A N 1.643 124.494 122.820 0.051 0.000 1.883 63 A HA -0.184 4.136 4.320 0.000 0.000 0.217 63 A C 2.123 179.724 177.584 0.029 0.000 1.186 63 A CA 1.212 53.281 52.037 0.053 0.000 0.624 63 A CB -0.511 18.553 19.000 0.106 0.000 0.822 63 A HN 0.241 nan 8.150 nan 0.000 0.444 64 L N -0.246 120.980 121.223 0.006 0.000 2.046 64 L HA -0.112 4.228 4.340 0.000 0.000 0.208 64 L C 2.247 179.126 176.870 0.014 0.000 1.077 64 L CA 1.753 56.578 54.840 -0.025 0.000 0.747 64 L CB -0.475 41.588 42.059 0.008 0.000 0.896 64 L HN 0.406 nan 8.230 nan 0.000 0.432 65 L N -1.356 119.885 121.223 0.030 0.000 2.093 65 L HA -0.150 4.190 4.340 0.000 0.000 0.208 65 L C 2.270 179.167 176.870 0.046 0.000 1.085 65 L CA 1.515 56.375 54.840 0.034 0.000 0.755 65 L CB -1.021 41.057 42.059 0.031 0.000 0.904 65 L HN 0.242 nan 8.230 nan 0.000 0.435 66 T N 0.080 114.659 114.554 0.042 0.000 2.867 66 T HA -0.068 4.282 4.350 0.000 0.000 0.268 66 T C 1.902 176.656 174.700 0.089 0.000 1.057 66 T CA 1.116 63.248 62.100 0.052 0.000 1.136 66 T CB -0.108 68.767 68.868 0.012 0.000 0.874 66 T HN 0.189 nan 8.240 nan 0.000 0.466 67 I N 0.548 121.160 120.570 0.071 0.000 2.233 67 I HA -0.099 4.071 4.170 0.000 0.000 0.243 67 I C 2.818 179.037 176.117 0.170 0.000 1.093 67 I CA 1.099 62.464 61.300 0.108 0.000 1.380 67 I CB -0.274 37.763 38.000 0.062 0.000 1.067 67 I HN 0.069 nan 8.210 nan 0.000 0.413 68 R N 0.333 120.895 120.500 0.103 0.000 2.091 68 R HA -0.132 4.208 4.340 0.000 0.000 0.238 68 R C 2.337 178.716 176.300 0.132 0.000 1.136 68 R CA 1.362 57.517 56.100 0.093 0.000 0.959 68 R CB -0.573 29.750 30.300 0.039 0.000 0.856 68 R HN 0.234 nan 8.270 nan 0.000 0.437 69 V N 0.910 120.903 119.914 0.132 0.000 2.295 69 V HA -0.269 3.851 4.120 0.000 0.000 0.246 69 V C 1.975 178.192 176.094 0.205 0.000 1.049 69 V CA 1.894 64.286 62.300 0.153 0.000 1.024 69 V CB -0.591 31.304 31.823 0.120 0.000 0.648 69 V HN 0.217 nan 8.190 nan 0.000 0.447 70 F N 0.745 120.747 119.950 0.087 0.000 2.046 70 F HA -0.210 4.317 4.527 0.001 0.000 0.297 70 F C 2.295 178.184 175.800 0.148 0.000 1.123 70 F CA 2.155 60.220 58.000 0.107 0.000 1.199 70 F CB -0.438 38.608 39.000 0.076 0.000 0.972 70 F HN -0.051 nan 8.300 nan 0.000 0.474 71 V N 0.440 120.511 119.914 0.262 0.000 2.392 71 V HA -0.359 3.761 4.120 0.000 0.000 0.249 71 V C 2.530 178.677 176.094 0.088 0.000 1.059 71 V CA 2.388 64.755 62.300 0.113 0.000 1.051 71 V CB -1.095 30.802 31.823 0.125 0.000 0.658 71 V HN 0.563 nan 8.190 nan 0.000 0.455 72 H N 0.217 119.301 119.070 0.023 0.000 2.395 72 H HA -0.052 4.504 4.556 0.000 0.000 0.299 72 H C 1.291 176.614 175.328 -0.009 0.000 1.070 72 H CA 1.381 57.434 56.048 0.009 0.000 1.356 72 H CB 0.304 30.075 29.762 0.013 0.000 1.401 72 H HN 0.374 nan 8.280 nan 0.000 0.524 73 N N 0.379 119.034 118.700 -0.075 0.000 2.295 73 N HA -0.014 4.726 4.740 0.000 0.000 0.221 73 N C -0.879 174.516 175.510 -0.191 0.000 1.129 73 N CA -0.133 52.822 53.050 -0.158 0.000 0.836 73 N CB -0.414 38.025 38.487 -0.081 0.000 1.040 73 N HN 0.157 nan 8.380 nan 0.000 0.494 74 F N 1.719 121.466 119.950 -0.338 0.000 2.438 74 F HA 0.257 4.784 4.527 -0.000 0.000 0.360 74 F C 0.248 175.905 175.800 -0.238 0.000 1.118 74 F CA -0.692 57.075 58.000 -0.388 0.000 1.164 74 F CB 0.289 39.067 39.000 -0.369 0.000 1.131 74 F HN -0.127 nan 8.300 nan 0.000 0.527 75 N N 8.560 126.806 118.700 -0.756 0.000 2.476 75 N HA 0.341 5.081 4.740 0.000 0.000 0.257 75 N C -2.017 172.949 175.510 -0.907 0.000 0.970 75 N CA -2.534 50.143 53.050 -0.621 0.000 0.938 75 N CB 1.809 40.082 38.487 -0.357 0.000 1.144 75 N HN 0.248 nan 8.380 nan 0.000 0.500 76 P HA -0.079 nan 4.420 nan 0.000 0.225 76 P C 0.311 177.445 177.300 -0.275 0.000 1.148 76 P CA 0.960 63.757 63.100 -0.506 0.000 0.779 76 P CB 0.597 32.239 31.700 -0.098 0.000 0.780 77 E N 0.010 120.056 120.200 -0.257 0.000 2.502 77 E HA -0.038 4.312 4.350 0.000 0.000 0.194 77 E C 1.443 177.935 176.600 -0.179 0.000 1.062 77 E CA 0.445 56.742 56.400 -0.172 0.000 0.867 77 E CB 0.009 29.625 29.700 -0.139 0.000 0.888 77 E HN 0.523 nan 8.360 nan 0.000 0.510 78 E N -0.299 119.760 120.200 -0.236 0.000 2.400 78 E HA 0.092 4.442 4.350 0.000 0.000 0.195 78 E C 0.871 177.387 176.600 -0.141 0.000 1.012 78 E CA 0.319 56.604 56.400 -0.191 0.000 0.875 78 E CB 0.351 29.920 29.700 -0.219 0.000 0.859 78 E HN 0.208 nan 8.360 nan 0.000 0.498 79 G N 2.769 111.490 108.800 -0.131 0.000 2.323 79 G HA2 -0.321 3.639 3.960 0.000 0.000 0.292 79 G HA3 -0.321 3.639 3.960 0.000 0.000 0.292 79 G C -0.188 174.732 174.900 0.033 0.000 1.040 79 G CA 0.595 45.673 45.100 -0.036 0.000 0.942 79 G HN 0.095 nan 8.290 nan 0.000 0.506 80 K N -0.162 120.287 120.400 0.081 0.000 2.138 80 K HA 0.640 4.961 4.320 0.000 0.000 0.263 80 K C 0.787 177.646 176.600 0.433 0.000 0.965 80 K CA -0.014 56.396 56.287 0.205 0.000 0.868 80 K CB 1.849 34.474 32.500 0.207 0.000 1.083 80 K HN 0.297 nan 8.250 nan 0.000 0.443 81 G N 1.836 110.792 108.800 0.260 0.000 3.222 81 G HA2 0.708 4.668 3.960 0.000 0.000 0.263 81 G HA3 0.708 4.668 3.960 0.000 0.000 0.263 81 G C -1.255 173.513 174.900 -0.220 0.000 1.312 81 G CA -0.775 44.392 45.100 0.113 0.000 0.934 81 G HN 0.394 nan 8.290 nan 0.000 0.577 82 L N -0.500 120.507 121.223 -0.360 0.000 2.371 82 L HA 0.634 4.974 4.340 0.000 0.000 0.262 82 L C -0.634 175.989 176.870 -0.411 0.000 1.006 82 L CA -0.782 53.751 54.840 -0.511 0.000 0.818 82 L CB 2.784 44.355 42.059 -0.813 0.000 1.354 82 L HN 0.392 nan 8.230 nan 0.000 0.415 83 T N 1.300 115.576 114.554 -0.463 0.000 2.815 83 T HA 0.564 4.914 4.350 0.000 0.000 0.289 83 T C -0.825 173.640 174.700 -0.392 0.000 1.000 83 T CA -0.291 61.638 62.100 -0.286 0.000 0.958 83 T CB 0.522 69.317 68.868 -0.122 0.000 0.944 83 T HN 0.104 nan 8.240 nan 0.000 0.442 84 F N 2.565 122.492 119.950 -0.039 0.000 2.385 84 F HA 0.587 5.114 4.527 -0.000 0.000 0.360 84 F C 0.217 176.014 175.800 -0.005 0.000 1.122 84 F CA -0.878 57.106 58.000 -0.027 0.000 1.090 84 F CB 1.092 40.076 39.000 -0.025 0.000 1.150 84 F HN 0.203 nan 8.300 nan 0.000 0.472 85 V N 2.028 122.028 119.914 0.142 0.000 2.815 85 V HA 1.016 5.136 4.120 0.000 0.000 0.314 85 V C 0.193 176.368 176.094 0.135 0.000 1.064 85 V CA -0.732 61.628 62.300 0.100 0.000 0.952 85 V CB 1.461 33.278 31.823 -0.010 0.000 1.020 85 V HN 1.026 nan 8.190 nan 0.000 0.439 86 G N 1.308 110.207 108.800 0.165 0.000 2.361 86 G HA2 0.299 4.259 3.960 0.000 0.000 0.305 86 G HA3 0.299 4.259 3.960 0.000 0.000 0.305 86 G C -0.789 174.199 174.900 0.146 0.000 1.367 86 G CA -0.491 44.711 45.100 0.170 0.000 0.951 86 G HN 0.672 nan 8.290 nan 0.000 0.615 87 S N 1.141 116.909 115.700 0.114 0.000 2.608 87 S HA 0.564 5.034 4.470 0.000 0.000 0.261 87 S C -2.042 172.602 174.600 0.074 0.000 1.314 87 S CA -0.460 57.786 58.200 0.077 0.000 0.992 87 S CB 0.860 64.092 63.200 0.052 0.000 0.935 87 S HN 0.527 nan 8.310 nan 0.000 0.564 88 P HA 0.155 nan 4.420 nan 0.000 0.267 88 P C 0.835 178.171 177.300 0.061 0.000 1.200 88 P CA 0.906 64.045 63.100 0.064 0.000 0.772 88 P CB 0.117 31.848 31.700 0.052 0.000 0.855 89 G N 0.808 109.650 108.800 0.070 0.000 2.184 89 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 89 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 89 G C 0.976 175.909 174.900 0.056 0.000 0.975 89 G CA 0.289 45.425 45.100 0.061 0.000 0.642 89 G HN 0.443 nan 8.290 nan 0.000 0.536 90 V N 0.042 119.997 119.914 0.067 0.000 2.809 90 V HA 0.375 4.495 4.120 0.000 0.000 0.256 90 V C 2.307 178.450 176.094 0.081 0.000 1.080 90 V CA 2.583 64.924 62.300 0.069 0.000 1.102 90 V CB -0.155 31.717 31.823 0.082 0.000 0.705 90 V HN 2.035 nan 8.190 nan 0.000 0.475 91 G N -0.520 108.333 108.800 0.090 0.000 2.159 91 G HA2 -0.200 3.760 3.960 0.000 0.000 0.170 91 G HA3 -0.200 3.760 3.960 0.000 0.000 0.170 91 G C 0.737 175.663 174.900 0.044 0.000 1.007 91 G CA 0.350 45.520 45.100 0.117 0.000 0.672 91 G HN 0.401 nan 8.290 nan 0.000 0.507 92 K N -0.056 120.337 120.400 -0.012 0.000 2.009 92 K HA -0.076 4.244 4.320 0.000 0.000 0.210 92 K C 2.530 178.939 176.600 -0.320 0.000 1.049 92 K CA 1.954 58.139 56.287 -0.171 0.000 0.929 92 K CB -0.396 32.099 32.500 -0.007 0.000 0.714 92 K HN 0.306 nan 8.250 nan 0.000 0.440 93 T N 0.124 114.580 114.554 -0.162 0.000 2.788 93 T HA -0.191 4.159 4.350 0.000 0.000 0.268 93 T C 1.698 176.098 174.700 -0.500 0.000 1.044 93 T CA 1.627 63.563 62.100 -0.273 0.000 1.139 93 T CB -0.403 68.320 68.868 -0.242 0.000 0.867 93 T HN 0.383 nan 8.240 nan 0.000 0.454 94 H N 0.818 119.657 119.070 -0.385 0.000 2.290 94 H HA 0.018 4.574 4.556 -0.000 0.000 0.298 94 H C 2.017 177.153 175.328 -0.319 0.000 1.087 94 H CA 1.469 57.367 56.048 -0.251 0.000 1.291 94 H CB -0.319 29.486 29.762 0.071 0.000 1.369 94 H HN 0.231 nan 8.280 nan 0.000 0.492 95 L N -0.445 120.612 121.223 -0.277 0.000 2.156 95 L HA -0.056 4.284 4.340 0.000 0.000 0.208 95 L C 2.783 179.339 176.870 -0.523 0.000 1.095 95 L CA 0.674 55.226 54.840 -0.480 0.000 0.770 95 L CB -0.431 41.215 42.059 -0.688 0.000 0.914 95 L HN 0.428 nan 8.230 nan 0.000 0.439 96 A N -0.343 122.105 122.820 -0.619 0.000 1.933 96 A HA -0.129 4.191 4.320 0.000 0.000 0.218 96 A C 2.278 179.764 177.584 -0.164 0.000 1.175 96 A CA 1.635 53.492 52.037 -0.301 0.000 0.628 96 A CB -0.624 18.274 19.000 -0.169 0.000 0.814 96 A HN 0.196 nan 8.150 nan 0.000 0.444 97 V N -0.317 119.416 119.914 -0.301 0.000 2.453 97 V HA -0.146 3.974 4.120 0.000 0.000 0.247 97 V C 3.015 178.960 176.094 -0.248 0.000 1.048 97 V CA 1.565 63.669 62.300 -0.327 0.000 1.049 97 V CB -1.171 30.305 31.823 -0.580 0.000 0.672 97 V HN 0.597 nan 8.190 nan 0.000 0.457 98 A N 0.377 123.032 122.820 -0.275 0.000 1.883 98 A HA -0.260 4.061 4.320 0.000 0.000 0.217 98 A C 2.413 179.933 177.584 -0.107 0.000 1.186 98 A CA 2.736 54.660 52.037 -0.188 0.000 0.624 98 A CB -1.132 17.758 19.000 -0.184 0.000 0.822 98 A HN 0.499 nan 8.150 nan 0.000 0.444 99 T N 0.040 114.539 114.554 -0.092 0.000 2.746 99 T HA -0.148 4.203 4.350 0.000 0.000 0.267 99 T C 1.814 176.498 174.700 -0.026 0.000 1.039 99 T CA 1.501 63.588 62.100 -0.023 0.000 1.142 99 T CB -0.380 68.502 68.868 0.023 0.000 0.866 99 T HN 0.318 nan 8.240 nan 0.000 0.444 100 L N 0.914 122.115 121.223 -0.038 0.000 2.083 100 L HA 0.030 4.370 4.340 0.000 0.000 0.209 100 L C 2.191 179.050 176.870 -0.017 0.000 1.083 100 L CA 1.789 56.612 54.840 -0.029 0.000 0.752 100 L CB -0.428 41.623 42.059 -0.013 0.000 0.899 100 L HN 0.067 nan 8.230 nan 0.000 0.433 101 K N -0.913 119.474 120.400 -0.022 0.000 2.062 101 K HA -0.011 4.309 4.320 0.000 0.000 0.205 101 K C 2.108 178.759 176.600 0.085 0.000 1.051 101 K CA 1.090 57.403 56.287 0.043 0.000 0.941 101 K CB -0.299 32.199 32.500 -0.003 0.000 0.719 101 K HN 0.450 nan 8.250 nan 0.000 0.440 102 A N 1.419 124.252 122.820 0.021 0.000 1.908 102 A HA -0.179 4.141 4.320 0.000 0.000 0.218 102 A C 2.082 179.666 177.584 0.000 0.000 1.181 102 A CA 1.394 53.439 52.037 0.014 0.000 0.627 102 A CB -0.652 18.354 19.000 0.010 0.000 0.818 102 A HN 0.199 nan 8.150 nan 0.000 0.445 103 I N -1.902 118.648 120.570 -0.033 0.000 2.163 103 I HA -0.298 3.872 4.170 0.000 0.000 0.243 103 I C 2.498 178.606 176.117 -0.015 0.000 1.085 103 I CA 2.003 63.242 61.300 -0.103 0.000 1.347 103 I CB -0.426 37.401 38.000 -0.288 0.000 1.044 103 I HN 0.590 nan 8.210 nan 0.000 0.408 104 Y N 2.087 122.341 120.300 -0.077 0.000 2.293 104 Y HA -0.243 4.308 4.550 0.000 0.000 0.291 104 Y C 2.407 178.290 175.900 -0.029 0.000 1.137 104 Y CA 1.760 59.830 58.100 -0.049 0.000 1.202 104 Y CB -0.258 38.167 38.460 -0.059 0.000 0.990 104 Y HN 0.369 nan 8.280 nan 0.000 0.537 105 E N -0.708 119.382 120.200 -0.183 0.000 2.447 105 E HA 0.001 4.352 4.350 0.000 0.000 0.195 105 E C 1.403 177.907 176.600 -0.160 0.000 1.028 105 E CA 0.505 56.758 56.400 -0.246 0.000 0.876 105 E CB 0.039 29.704 29.700 -0.058 0.000 0.885 105 E HN 0.394 nan 8.360 nan 0.000 0.500 106 K N -0.327 120.013 120.400 -0.100 0.000 2.435 106 K HA 0.188 4.508 4.320 0.000 0.000 0.199 106 K C 1.221 177.794 176.600 -0.047 0.000 1.153 106 K CA 0.161 56.419 56.287 -0.049 0.000 0.974 106 K CB 0.706 33.209 32.500 0.006 0.000 0.997 106 K HN -0.167 nan 8.250 nan 0.000 0.547 107 K N -0.941 119.427 120.400 -0.054 0.000 2.425 107 K HA 0.210 4.530 4.320 0.000 0.000 0.201 107 K C 0.548 177.125 176.600 -0.039 0.000 1.128 107 K CA 0.627 56.905 56.287 -0.016 0.000 1.000 107 K CB 1.556 34.095 32.500 0.066 0.000 0.961 107 K HN 0.160 nan 8.250 nan 0.000 0.555 108 G N 1.359 110.086 108.800 -0.122 0.000 2.153 108 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 108 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 108 G C -0.076 174.849 174.900 0.042 0.000 0.994 108 G CA 0.290 45.298 45.100 -0.154 0.000 0.698 108 G HN 0.228 nan 8.290 nan 0.000 0.521 109 I N 1.137 121.766 120.570 0.097 0.000 2.322 109 I HA 0.268 4.439 4.170 0.000 0.000 0.292 109 I C 1.112 177.338 176.117 0.181 0.000 1.060 109 I CA -0.459 60.929 61.300 0.148 0.000 1.309 109 I CB 0.698 38.808 38.000 0.184 0.000 1.415 109 I HN 0.021 nan 8.210 nan 0.000 0.492 110 R N 4.912 125.500 120.500 0.147 0.000 2.248 110 R HA 0.427 4.767 4.340 0.000 0.000 0.328 110 R C 0.409 176.659 176.300 -0.082 0.000 1.067 110 R CA -0.202 55.904 56.100 0.011 0.000 0.924 110 R CB 1.070 31.335 30.300 -0.058 0.000 1.013 110 R HN 0.812 nan 8.270 nan 0.000 0.454 111 G N 1.792 110.508 108.800 -0.140 0.000 2.971 111 G HA2 0.477 4.437 3.960 0.000 0.000 0.235 111 G HA3 0.477 4.437 3.960 0.000 0.000 0.235 111 G C -1.393 173.309 174.900 -0.330 0.000 1.351 111 G CA -0.371 44.678 45.100 -0.085 0.000 1.039 111 G HN 0.444 nan 8.290 nan 0.000 0.563 112 Y N -1.622 118.698 120.300 0.034 0.000 2.492 112 Y HA 0.517 5.067 4.550 0.000 0.000 0.346 112 Y C -1.129 174.747 175.900 -0.039 0.000 0.997 112 Y CA -0.730 57.344 58.100 -0.043 0.000 1.025 112 Y CB 2.755 41.216 38.460 0.002 0.000 1.263 112 Y HN 0.493 nan 8.280 nan 0.000 0.454 113 F N 3.978 123.823 119.950 -0.175 0.000 2.426 113 F HA 0.706 5.233 4.527 0.000 0.000 0.348 113 F C -1.872 173.730 175.800 -0.330 0.000 1.124 113 F CA -1.026 56.879 58.000 -0.158 0.000 1.008 113 F CB 0.384 39.303 39.000 -0.135 0.000 1.139 113 F HN 0.285 nan 8.300 nan 0.000 0.452 114 F N 3.700 123.355 119.950 -0.492 0.000 2.532 114 F HA 0.257 4.784 4.527 -0.000 0.000 0.321 114 F C -0.200 175.268 175.800 -0.554 0.000 1.089 114 F CA -1.037 56.774 58.000 -0.316 0.000 0.926 114 F CB 1.544 40.487 39.000 -0.096 0.000 1.168 114 F HN 0.416 nan 8.300 nan 0.000 0.459 115 D N 0.831 121.209 120.400 -0.036 0.000 2.350 115 D HA 0.162 4.802 4.640 0.000 0.000 0.249 115 D C 0.880 177.215 176.300 0.058 0.000 1.119 115 D CA 0.222 54.226 54.000 0.006 0.000 0.886 115 D CB 1.266 42.152 40.800 0.143 0.000 1.195 115 D HN 0.585 nan 8.370 nan 0.000 0.437 116 T N 2.842 117.397 114.554 0.002 0.000 2.746 116 T HA -0.149 4.201 4.350 0.000 0.000 0.267 116 T C 1.691 176.373 174.700 -0.030 0.000 1.039 116 T CA 0.984 63.072 62.100 -0.019 0.000 1.142 116 T CB -0.100 68.745 68.868 -0.038 0.000 0.866 116 T HN 0.395 nan 8.240 nan 0.000 0.444 117 K N 0.648 121.043 120.400 -0.008 0.000 2.057 117 K HA -0.133 4.187 4.320 0.000 0.000 0.206 117 K C 2.188 178.832 176.600 0.073 0.000 1.050 117 K CA 1.488 57.745 56.287 -0.051 0.000 0.935 117 K CB -0.151 32.380 32.500 0.051 0.000 0.715 117 K HN 0.224 nan 8.250 nan 0.000 0.439 118 D N 0.199 120.715 120.400 0.194 0.000 2.144 118 D HA -0.181 4.459 4.640 0.000 0.000 0.199 118 D C 1.779 178.212 176.300 0.221 0.000 0.984 118 D CA 0.771 54.936 54.000 0.274 0.000 0.834 118 D CB 0.039 41.001 40.800 0.270 0.000 0.955 118 D HN 0.090 nan 8.370 nan 0.000 0.465 119 L N 0.098 121.397 121.223 0.125 0.000 2.056 119 L HA 0.025 4.365 4.340 0.000 0.000 0.207 119 L C 2.116 178.990 176.870 0.007 0.000 1.078 119 L CA 1.392 56.213 54.840 -0.031 0.000 0.749 119 L CB -0.436 41.477 42.059 -0.243 0.000 0.901 119 L HN 0.168 nan 8.230 nan 0.000 0.433 120 I N -1.568 118.994 120.570 -0.013 0.000 2.202 120 I HA -0.284 3.886 4.170 0.000 0.000 0.242 120 I C 2.082 178.267 176.117 0.113 0.000 1.091 120 I CA 1.103 62.399 61.300 -0.006 0.000 1.368 120 I CB -0.285 37.626 38.000 -0.148 0.000 1.058 120 I HN 0.146 nan 8.210 nan 0.000 0.410 121 F N 0.911 120.977 119.950 0.193 0.000 2.171 121 F HA -0.161 4.366 4.527 -0.001 0.000 0.300 121 F C 2.636 178.502 175.800 0.110 0.000 1.090 121 F CA 1.265 59.370 58.000 0.175 0.000 1.293 121 F CB -0.724 38.357 39.000 0.135 0.000 1.013 121 F HN -0.083 nan 8.300 nan 0.000 0.486 122 R N 0.111 120.769 120.500 0.263 0.000 2.070 122 R HA -0.164 4.176 4.340 0.000 0.000 0.232 122 R C 2.295 178.681 176.300 0.143 0.000 1.138 122 R CA 1.657 57.837 56.100 0.133 0.000 0.936 122 R CB -0.984 29.339 30.300 0.038 0.000 0.839 122 R HN 0.295 nan 8.270 nan 0.000 0.429 123 L N 0.925 122.250 121.223 0.169 0.000 1.989 123 L HA -0.216 4.125 4.340 0.000 0.000 0.211 123 L C 2.754 179.695 176.870 0.119 0.000 1.071 123 L CA 1.413 56.353 54.840 0.166 0.000 0.749 123 L CB -0.508 41.639 42.059 0.147 0.000 0.890 123 L HN 0.200 nan 8.230 nan 0.000 0.431 124 K N -0.741 119.740 120.400 0.135 0.000 2.160 124 K HA -0.282 4.038 4.320 0.000 0.000 0.206 124 K C 2.135 178.737 176.600 0.004 0.000 1.047 124 K CA 1.597 57.908 56.287 0.040 0.000 0.930 124 K CB -0.251 32.218 32.500 -0.052 0.000 0.720 124 K HN 0.498 nan 8.250 nan 0.000 0.450 125 H N 0.922 119.985 119.070 -0.011 0.000 2.276 125 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 125 H C 2.044 177.352 175.328 -0.033 0.000 1.073 125 H CA 1.913 57.941 56.048 -0.033 0.000 1.311 125 H CB 0.004 29.755 29.762 -0.019 0.000 1.379 125 H HN 0.192 nan 8.280 nan 0.000 0.494 126 L N -0.408 120.707 121.223 -0.180 0.000 2.465 126 L HA -0.045 4.295 4.340 0.000 0.000 0.224 126 L C 2.483 179.283 176.870 -0.116 0.000 1.145 126 L CA 0.289 55.008 54.840 -0.201 0.000 0.834 126 L CB -0.418 41.606 42.059 -0.059 0.000 0.944 126 L HN 0.143 nan 8.230 nan 0.000 0.451 127 M N 1.393 120.950 119.600 -0.073 0.000 2.099 127 M HA -0.099 4.381 4.480 0.000 0.000 0.262 127 M C 1.106 177.348 176.300 -0.097 0.000 1.067 127 M CA 1.578 56.844 55.300 -0.058 0.000 1.124 127 M CB -0.974 31.607 32.600 -0.030 0.000 1.353 127 M HN 0.498 nan 8.290 nan 0.000 0.410 128 D N -1.277 119.042 120.400 -0.135 0.000 2.427 128 D HA 0.075 4.715 4.640 0.000 0.000 0.224 128 D C 1.173 177.368 176.300 -0.175 0.000 1.157 128 D CA 0.125 54.043 54.000 -0.137 0.000 0.828 128 D CB 0.029 40.750 40.800 -0.131 0.000 0.974 128 D HN 0.182 nan 8.370 nan 0.000 0.498 129 E N 0.085 120.142 120.200 -0.238 0.000 2.447 129 E HA 0.252 4.602 4.350 0.000 0.000 0.204 129 E C 1.750 178.267 176.600 -0.139 0.000 0.977 129 E CA 0.816 57.072 56.400 -0.239 0.000 0.950 129 E CB 0.139 29.590 29.700 -0.415 0.000 0.975 129 E HN 0.232 nan 8.360 nan 0.000 0.496 130 G N 0.739 109.470 108.800 -0.114 0.000 2.268 130 G HA2 -0.332 3.628 3.960 0.000 0.000 0.240 130 G HA3 -0.332 3.628 3.960 0.000 0.000 0.240 130 G C 1.106 175.976 174.900 -0.050 0.000 1.010 130 G CA 0.542 45.600 45.100 -0.070 0.000 0.618 130 G HN 0.285 nan 8.290 nan 0.000 0.516 131 K N -0.005 120.364 120.400 -0.053 0.000 2.402 131 K HA 0.210 4.530 4.320 0.000 0.000 0.204 131 K C -0.561 176.032 176.600 -0.012 0.000 1.056 131 K CA 0.065 56.335 56.287 -0.028 0.000 1.069 131 K CB 0.813 33.298 32.500 -0.025 0.000 0.888 131 K HN 0.213 nan 8.250 nan 0.000 0.546 132 D N 0.666 121.059 120.400 -0.010 0.000 2.464 132 D HA 0.134 4.774 4.640 0.000 0.000 0.243 132 D C 0.208 176.537 176.300 0.048 0.000 1.104 132 D CA -0.033 53.982 54.000 0.025 0.000 0.883 132 D CB 1.304 42.120 40.800 0.027 0.000 1.050 132 D HN -0.147 nan 8.370 nan 0.000 0.524 133 T N 1.989 116.568 114.554 0.041 0.000 3.037 133 T HA 0.023 4.373 4.350 0.000 0.000 0.252 133 T C 1.732 176.457 174.700 0.042 0.000 1.073 133 T CA 0.213 62.335 62.100 0.036 0.000 1.091 133 T CB 0.337 69.216 68.868 0.017 0.000 0.935 133 T HN 0.270 nan 8.240 nan 0.000 0.488 134 K N 0.879 121.316 120.400 0.062 0.000 2.103 134 K HA -0.073 4.247 4.320 0.000 0.000 0.207 134 K C 1.823 178.474 176.600 0.084 0.000 1.048 134 K CA 1.271 57.597 56.287 0.065 0.000 0.930 134 K CB -0.280 32.266 32.500 0.077 0.000 0.716 134 K HN 0.282 nan 8.250 nan 0.000 0.444 135 F N 1.464 121.397 119.950 -0.029 0.000 2.146 135 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 135 F C 1.922 177.663 175.800 -0.099 0.000 1.096 135 F CA 0.799 58.769 58.000 -0.051 0.000 1.275 135 F CB -0.234 38.746 39.000 -0.032 0.000 1.008 135 F HN -0.108 nan 8.300 nan 0.000 0.480 136 L N 0.799 121.954 121.223 -0.114 0.000 2.083 136 L HA -0.155 4.185 4.340 0.000 0.000 0.209 136 L C 2.242 178.935 176.870 -0.295 0.000 1.083 136 L CA 1.879 56.579 54.840 -0.233 0.000 0.752 136 L CB -0.868 41.153 42.059 -0.063 0.000 0.899 136 L HN 0.043 nan 8.230 nan 0.000 0.433 137 K N -1.157 119.127 120.400 -0.194 0.000 2.097 137 K HA -0.115 4.205 4.320 0.000 0.000 0.205 137 K C 1.933 178.426 176.600 -0.179 0.000 1.050 137 K CA 1.745 57.929 56.287 -0.172 0.000 0.938 137 K CB -0.238 32.217 32.500 -0.075 0.000 0.718 137 K HN 0.615 nan 8.250 nan 0.000 0.442 138 T N -1.270 113.159 114.554 -0.208 0.000 2.867 138 T HA -0.080 4.270 4.350 0.000 0.000 0.268 138 T C 1.974 176.471 174.700 -0.340 0.000 1.057 138 T CA 0.992 62.964 62.100 -0.214 0.000 1.136 138 T CB -0.409 68.328 68.868 -0.218 0.000 0.874 138 T HN -0.111 nan 8.240 nan 0.000 0.466 139 V N 1.546 121.154 119.914 -0.509 0.000 2.283 139 V HA 0.002 4.122 4.120 0.000 0.000 0.243 139 V C 2.747 178.676 176.094 -0.275 0.000 1.039 139 V CA 1.336 63.347 62.300 -0.481 0.000 1.016 139 V CB -0.715 30.681 31.823 -0.711 0.000 0.650 139 V HN 0.405 nan 8.190 nan 0.000 0.449 140 L N 0.347 121.376 121.223 -0.324 0.000 2.046 140 L HA -0.151 4.189 4.340 0.000 0.000 0.208 140 L C 1.948 178.809 176.870 -0.016 0.000 1.077 140 L CA 1.471 56.126 54.840 -0.308 0.000 0.747 140 L CB -0.547 41.036 42.059 -0.794 0.000 0.896 140 L HN 0.390 nan 8.230 nan 0.000 0.432 141 N N -0.534 118.161 118.700 -0.009 0.000 2.322 141 N HA -0.006 4.734 4.740 0.000 0.000 0.194 141 N C 0.471 176.040 175.510 0.099 0.000 1.126 141 N CA 0.111 53.229 53.050 0.112 0.000 0.845 141 N CB 0.290 38.833 38.487 0.094 0.000 0.976 141 N HN 0.052 nan 8.380 nan 0.000 0.475 142 S N 2.059 117.809 115.700 0.084 0.000 2.549 142 S HA 0.098 4.568 4.470 0.000 0.000 0.286 142 S C -1.061 173.646 174.600 0.179 0.000 1.314 142 S CA -1.190 57.109 58.200 0.166 0.000 1.062 142 S CB 1.025 64.353 63.200 0.213 0.000 0.865 142 S HN 0.121 nan 8.310 nan 0.000 0.498 143 P HA 0.007 nan 4.420 nan 0.000 0.217 143 P C -0.193 177.269 177.300 0.269 0.000 1.150 143 P CA 0.787 64.010 63.100 0.204 0.000 0.832 143 P CB 0.084 31.905 31.700 0.202 0.000 0.787 144 V N 0.711 120.775 119.914 0.250 0.000 2.623 144 V HA 0.392 4.512 4.120 0.000 0.000 0.304 144 V C -0.656 175.571 176.094 0.221 0.000 1.054 144 V CA -0.728 61.713 62.300 0.236 0.000 0.882 144 V CB 2.380 34.295 31.823 0.153 0.000 1.002 144 V HN -0.135 nan 8.190 nan 0.000 0.424 145 L N 5.700 127.042 121.223 0.198 0.000 2.410 145 L HA 0.783 5.123 4.340 0.000 0.000 0.270 145 L C -0.836 176.119 176.870 0.143 0.000 0.983 145 L CA -0.250 54.707 54.840 0.194 0.000 0.822 145 L CB 2.267 44.423 42.059 0.162 0.000 1.285 145 L HN 0.448 nan 8.230 nan 0.000 0.409 146 V N 6.134 126.121 119.914 0.122 0.000 2.347 146 V HA 0.400 4.520 4.120 0.000 0.000 0.280 146 V C -0.064 175.999 176.094 -0.050 0.000 1.021 146 V CA -0.494 61.828 62.300 0.037 0.000 0.847 146 V CB 1.236 33.085 31.823 0.042 0.000 0.990 146 V HN 0.552 nan 8.190 nan 0.000 0.444 147 L N 4.245 125.452 121.223 -0.027 0.000 2.272 147 L HA 0.471 4.811 4.340 0.000 0.000 0.284 147 L C -0.248 176.574 176.870 -0.080 0.000 1.045 147 L CA -0.209 54.599 54.840 -0.053 0.000 0.842 147 L CB 0.951 43.002 42.059 -0.015 0.000 1.224 147 L HN 0.602 nan 8.230 nan 0.000 0.430 148 D N 2.531 122.823 120.400 -0.181 0.000 2.210 148 D HA 0.111 4.751 4.640 0.000 0.000 0.249 148 D C 0.130 176.414 176.300 -0.026 0.000 1.078 148 D CA 0.087 54.016 54.000 -0.118 0.000 0.875 148 D CB 0.875 41.531 40.800 -0.241 0.000 1.175 148 D HN 0.387 nan 8.370 nan 0.000 0.440 149 D N 2.242 122.658 120.400 0.027 0.000 2.699 149 D HA -0.195 4.445 4.640 0.000 0.000 0.239 149 D C -0.589 175.722 176.300 0.019 0.000 1.136 149 D CA 0.157 54.181 54.000 0.041 0.000 0.668 149 D CB -0.628 40.208 40.800 0.061 0.000 1.060 149 D HN 0.326 nan 8.370 nan 0.000 0.429 150 L N 0.467 121.698 121.223 0.012 0.000 2.654 150 L HA 0.285 4.625 4.340 0.000 0.000 0.271 150 L C 1.587 178.451 176.870 -0.011 0.000 1.169 150 L CA 1.340 56.177 54.840 -0.005 0.000 0.947 150 L CB -0.003 42.056 42.059 -0.000 0.000 1.232 150 L HN 0.366 nan 8.230 nan 0.000 0.486 151 G N 3.621 112.401 108.800 -0.034 0.000 2.451 151 G HA2 -0.365 3.595 3.960 0.000 0.000 0.296 151 G HA3 -0.365 3.595 3.960 0.000 0.000 0.296 151 G C 1.156 176.041 174.900 -0.024 0.000 0.922 151 G CA 0.809 45.880 45.100 -0.049 0.000 1.074 151 G HN 0.799 nan 8.290 nan 0.000 0.509 152 S N -0.815 114.883 115.700 -0.003 0.000 2.383 152 S HA -0.046 4.424 4.470 0.000 0.000 0.229 152 S C 1.833 176.438 174.600 0.008 0.000 1.030 152 S CA 1.450 59.660 58.200 0.016 0.000 1.002 152 S CB 0.067 63.287 63.200 0.033 0.000 0.829 152 S HN 0.716 nan 8.310 nan 0.000 0.467 153 E N 0.509 120.705 120.200 -0.005 0.000 3.769 153 E HA 0.335 4.685 4.350 0.000 0.000 0.318 153 E C 0.123 176.705 176.600 -0.030 0.000 0.894 153 E CA -0.326 56.067 56.400 -0.010 0.000 1.973 153 E CB 0.301 30.000 29.700 -0.003 0.000 1.858 153 E HN 0.218 nan 8.360 nan 0.000 0.628 154 R N 0.363 120.841 120.500 -0.036 0.000 2.407 154 R HA 0.552 4.892 4.340 0.000 0.000 0.303 154 R C -0.389 175.856 176.300 -0.092 0.000 0.981 154 R CA -0.431 55.636 56.100 -0.055 0.000 0.905 154 R CB 0.766 31.043 30.300 -0.039 0.000 1.099 154 R HN 0.197 nan 8.270 nan 0.000 0.459 155 L N 0.981 122.124 121.223 -0.133 0.000 2.333 155 L HA 0.432 4.773 4.340 0.000 0.000 0.269 155 L C 0.390 177.101 176.870 -0.264 0.000 1.010 155 L CA -0.877 53.826 54.840 -0.229 0.000 0.818 155 L CB 2.113 44.019 42.059 -0.255 0.000 1.306 155 L HN 0.704 nan 8.230 nan 0.000 0.430 156 S N -1.201 114.244 115.700 -0.425 0.000 2.632 156 S HA 0.173 4.643 4.470 0.000 0.000 0.267 156 S C 0.366 174.689 174.600 -0.461 0.000 1.276 156 S CA -0.687 57.262 58.200 -0.419 0.000 0.998 156 S CB 1.217 64.128 63.200 -0.482 0.000 0.953 156 S HN 0.617 nan 8.310 nan 0.000 0.547 157 D N 0.960 121.227 120.400 -0.222 0.000 2.158 157 D HA -0.130 4.510 4.640 0.000 0.000 0.197 157 D C 1.724 177.981 176.300 -0.072 0.000 0.995 157 D CA 1.803 55.745 54.000 -0.096 0.000 0.846 157 D CB -0.219 40.593 40.800 0.021 0.000 0.941 157 D HN 0.873 nan 8.370 nan 0.000 0.456 158 W N 0.661 121.951 121.300 -0.017 0.000 2.584 158 W HA 0.028 4.688 4.660 0.001 0.000 0.264 158 W C 1.455 177.954 176.519 -0.034 0.000 1.264 158 W CA 0.167 57.499 57.345 -0.022 0.000 1.306 158 W CB -0.801 28.651 29.460 -0.012 0.000 1.110 158 W HN 0.055 nan 8.180 nan 0.000 0.606 159 Q N 0.673 120.050 119.800 -0.705 0.000 2.123 159 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 159 Q C 2.458 178.301 176.000 -0.261 0.000 0.966 159 Q CA 1.123 56.581 55.803 -0.575 0.000 0.845 159 Q CB -0.139 28.074 28.738 -0.876 0.000 0.907 159 Q HN 0.133 nan 8.270 nan 0.000 0.439 160 R N 0.781 121.142 120.500 -0.232 0.000 2.148 160 R HA -0.085 4.256 4.340 0.000 0.000 0.227 160 R C 1.707 177.980 176.300 -0.046 0.000 1.103 160 R CA 0.870 56.898 56.100 -0.121 0.000 0.983 160 R CB -0.105 30.129 30.300 -0.109 0.000 0.874 160 R HN 0.435 nan 8.270 nan 0.000 0.451 161 E N 0.727 120.917 120.200 -0.015 0.000 2.047 161 E HA -0.097 4.253 4.350 0.000 0.000 0.191 161 E C 2.124 178.772 176.600 0.079 0.000 0.987 161 E CA 0.854 57.276 56.400 0.037 0.000 0.799 161 E CB -0.062 29.677 29.700 0.065 0.000 0.752 161 E HN 0.179 nan 8.360 nan 0.000 0.449 162 L N 0.608 121.885 121.223 0.090 0.000 2.056 162 L HA -0.169 4.171 4.340 0.000 0.000 0.207 162 L C 2.391 179.320 176.870 0.097 0.000 1.078 162 L CA 0.823 55.745 54.840 0.136 0.000 0.749 162 L CB -0.234 41.895 42.059 0.117 0.000 0.901 162 L HN 0.167 nan 8.230 nan 0.000 0.433 163 I N -1.111 119.472 120.570 0.022 0.000 2.127 163 I HA -0.352 3.818 4.170 0.000 0.000 0.241 163 I C 2.811 178.942 176.117 0.023 0.000 1.075 163 I CA 1.556 62.853 61.300 -0.005 0.000 1.334 163 I CB -0.362 37.612 38.000 -0.043 0.000 1.040 163 I HN 0.196 nan 8.210 nan 0.000 0.405 164 S N -0.287 115.436 115.700 0.039 0.000 2.400 164 S HA -0.255 4.215 4.470 0.000 0.000 0.232 164 S C 2.123 176.802 174.600 0.131 0.000 1.025 164 S CA 1.361 59.595 58.200 0.057 0.000 0.993 164 S CB -0.388 62.839 63.200 0.045 0.000 0.808 164 S HN 0.476 nan 8.310 nan 0.000 0.478 165 Y N 1.792 122.098 120.300 0.010 0.000 2.133 165 Y HA 0.055 4.605 4.550 -0.000 0.000 0.287 165 Y C 1.907 177.835 175.900 0.047 0.000 1.134 165 Y CA 1.350 59.467 58.100 0.027 0.000 1.133 165 Y CB -0.735 37.727 38.460 0.003 0.000 0.987 165 Y HN 0.278 nan 8.280 nan 0.000 0.502 166 I N -0.382 120.120 120.570 -0.112 0.000 2.286 166 I HA -0.308 3.862 4.170 0.000 0.000 0.248 166 I C 2.205 178.288 176.117 -0.056 0.000 1.115 166 I CA 1.482 62.659 61.300 -0.205 0.000 1.392 166 I CB -0.286 37.630 38.000 -0.140 0.000 1.065 166 I HN 0.219 nan 8.210 nan 0.000 0.418 167 I N -0.215 120.356 120.570 0.003 0.000 2.480 167 I HA -0.190 3.980 4.170 0.000 0.000 0.251 167 I C 2.417 178.588 176.117 0.089 0.000 1.124 167 I CA 1.138 62.463 61.300 0.042 0.000 1.444 167 I CB -0.294 37.718 38.000 0.019 0.000 1.098 167 I HN 0.134 nan 8.210 nan 0.000 0.428 168 T N -0.148 114.459 114.554 0.088 0.000 2.821 168 T HA -0.232 4.118 4.350 0.000 0.000 0.267 168 T C 1.769 176.569 174.700 0.166 0.000 1.046 168 T CA 1.378 63.559 62.100 0.134 0.000 1.139 168 T CB -0.402 68.543 68.868 0.129 0.000 0.871 168 T HN 0.312 nan 8.240 nan 0.000 0.454 169 Y N 2.022 122.302 120.300 -0.034 0.000 2.145 169 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 169 Y C 2.496 178.374 175.900 -0.036 0.000 1.145 169 Y CA 1.395 59.446 58.100 -0.082 0.000 1.148 169 Y CB -0.042 38.252 38.460 -0.277 0.000 0.981 169 Y HN 0.003 nan 8.280 nan 0.000 0.507 170 R N -1.577 119.008 120.500 0.142 0.000 2.189 170 R HA -0.157 4.183 4.340 0.000 0.000 0.218 170 R C 1.964 178.299 176.300 0.059 0.000 1.074 170 R CA 1.197 57.349 56.100 0.087 0.000 0.991 170 R CB -0.534 29.835 30.300 0.113 0.000 0.883 170 R HN 0.459 nan 8.270 nan 0.000 0.457 171 Y N 2.007 122.289 120.300 -0.030 0.000 2.163 171 Y HA -0.130 4.421 4.550 0.001 0.000 0.288 171 Y C 1.761 177.618 175.900 -0.072 0.000 1.136 171 Y CA 1.478 59.557 58.100 -0.036 0.000 1.147 171 Y CB -0.077 38.373 38.460 -0.016 0.000 0.987 171 Y HN -0.027 nan 8.280 nan 0.000 0.509 172 N N 0.348 118.998 118.700 -0.083 0.000 2.270 172 N HA -0.126 4.614 4.740 0.000 0.000 0.181 172 N C 0.362 175.711 175.510 -0.268 0.000 1.016 172 N CA 1.275 54.205 53.050 -0.200 0.000 0.870 172 N CB -0.387 38.036 38.487 -0.107 0.000 0.979 172 N HN 0.408 nan 8.380 nan 0.000 0.431 173 N N 0.941 119.460 118.700 -0.302 0.000 2.273 173 N HA 0.215 4.955 4.740 0.000 0.000 0.231 173 N C -0.190 175.207 175.510 -0.188 0.000 1.134 173 N CA -0.121 52.755 53.050 -0.290 0.000 0.856 173 N CB 0.079 38.293 38.487 -0.455 0.000 1.068 173 N HN 0.107 nan 8.380 nan 0.000 0.510 174 L N -0.264 120.851 121.223 -0.179 0.000 3.762 174 L HA -0.271 4.069 4.340 0.000 0.000 0.460 174 L C -0.470 176.359 176.870 -0.069 0.000 1.255 174 L CA 0.874 55.633 54.840 -0.133 0.000 0.783 174 L CB -1.148 40.825 42.059 -0.144 0.000 1.600 174 L HN 0.084 nan 8.230 nan 0.000 0.862 175 K N 1.262 121.647 120.400 -0.024 0.000 2.281 175 K HA 0.381 4.701 4.320 0.000 0.000 0.272 175 K C 0.502 177.158 176.600 0.094 0.000 1.048 175 K CA -0.180 56.133 56.287 0.043 0.000 0.898 175 K CB 1.532 34.076 32.500 0.072 0.000 1.128 175 K HN 0.303 nan 8.250 nan 0.000 0.460 176 S N 1.658 117.442 115.700 0.140 0.000 2.537 176 S HA 0.111 4.581 4.470 0.000 0.000 0.286 176 S C 0.419 175.160 174.600 0.234 0.000 1.299 176 S CA -0.417 57.923 58.200 0.233 0.000 1.067 176 S CB 0.741 64.191 63.200 0.417 0.000 0.864 176 S HN 0.572 nan 8.310 nan 0.000 0.494 177 T N 2.596 117.264 114.554 0.190 0.000 2.971 177 T HA 0.559 4.909 4.350 0.000 0.000 0.304 177 T C -0.833 173.927 174.700 0.101 0.000 1.038 177 T CA -0.843 61.341 62.100 0.140 0.000 1.007 177 T CB 0.293 69.224 68.868 0.105 0.000 1.055 177 T HN 0.621 nan 8.240 nan 0.000 0.451 178 I N 5.219 125.845 120.570 0.094 0.000 2.392 178 I HA 0.570 4.740 4.170 0.000 0.000 0.295 178 I C -0.342 175.828 176.117 0.089 0.000 0.985 178 I CA -1.004 60.340 61.300 0.073 0.000 1.221 178 I CB 1.722 39.787 38.000 0.108 0.000 1.366 178 I HN 0.560 nan 8.210 nan 0.000 0.467 179 I N 4.217 124.844 120.570 0.095 0.000 2.545 179 I HA 0.368 4.538 4.170 0.000 0.000 0.292 179 I C -0.196 176.032 176.117 0.185 0.000 1.040 179 I CA -0.443 60.913 61.300 0.093 0.000 1.068 179 I CB 2.510 40.537 38.000 0.044 0.000 1.251 179 I HN 0.563 nan 8.210 nan 0.000 0.424 180 T N 0.889 115.532 114.554 0.149 0.000 2.829 180 T HA 0.713 5.063 4.350 0.000 0.000 0.280 180 T C -0.575 174.187 174.700 0.104 0.000 0.999 180 T CA -0.621 61.581 62.100 0.171 0.000 0.983 180 T CB 1.994 70.931 68.868 0.116 0.000 0.968 180 T HN 0.634 nan 8.240 nan 0.000 0.446 181 T N 1.975 116.595 114.554 0.110 0.000 2.868 181 T HA 0.435 4.785 4.350 0.000 0.000 0.306 181 T C -1.299 173.464 174.700 0.104 0.000 1.224 181 T CA -0.807 61.344 62.100 0.085 0.000 1.012 181 T CB 1.605 70.510 68.868 0.061 0.000 1.221 181 T HN 0.683 nan 8.240 nan 0.000 0.499 182 N N 2.039 120.799 118.700 0.099 0.000 2.499 182 N HA 0.305 5.045 4.740 0.000 0.000 0.281 182 N C -1.628 173.992 175.510 0.184 0.000 1.098 182 N CA -0.113 53.008 53.050 0.119 0.000 0.979 182 N CB 0.926 39.463 38.487 0.083 0.000 1.121 182 N HN 0.556 nan 8.380 nan 0.000 0.466 183 Y N 2.059 122.375 120.300 0.026 0.000 2.328 183 Y HA 0.187 4.738 4.550 0.001 0.000 0.337 183 Y C 1.377 177.286 175.900 0.015 0.000 0.966 183 Y CA -0.890 57.220 58.100 0.016 0.000 1.136 183 Y CB 0.752 39.222 38.460 0.017 0.000 1.170 183 Y HN 0.544 nan 8.280 nan 0.000 0.470 184 S N 5.130 120.632 115.700 -0.330 0.000 2.341 184 S HA 0.043 4.513 4.470 0.000 0.000 0.204 184 S C 0.540 174.853 174.600 -0.478 0.000 1.038 184 S CA 0.207 58.219 58.200 -0.313 0.000 1.013 184 S CB -0.694 62.395 63.200 -0.184 0.000 0.994 184 S HN 0.534 nan 8.310 nan 0.000 0.430 185 L N 2.382 123.263 121.223 -0.571 0.000 2.506 185 L HA 0.108 4.448 4.340 0.000 0.000 0.281 185 L C 1.947 178.537 176.870 -0.466 0.000 1.228 185 L CA -0.040 54.553 54.840 -0.413 0.000 0.850 185 L CB 0.161 42.063 42.059 -0.262 0.000 1.110 185 L HN 0.420 nan 8.230 nan 0.000 0.496 186 Q N 2.012 121.698 119.800 -0.190 0.000 2.063 186 Q HA 0.059 4.399 4.340 0.000 0.000 0.194 186 Q C 0.712 176.732 176.000 0.034 0.000 0.974 186 Q CA 0.667 56.427 55.803 -0.073 0.000 0.827 186 Q CB 0.226 28.941 28.738 -0.038 0.000 0.902 186 Q HN 0.568 nan 8.270 nan 0.000 0.462 192 S N 1.199 116.847 115.700 -0.087 0.000 2.468 192 S HA 0.182 4.652 4.470 0.000 0.000 0.226 192 S C 1.532 176.009 174.600 -0.204 0.000 1.051 192 S CA 1.025 59.127 58.200 -0.163 0.000 0.943 192 S CB 0.095 63.225 63.200 -0.117 0.000 0.810 192 S HN 0.473 nan 8.310 nan 0.000 0.509 193 V N 1.913 121.731 119.914 -0.160 0.000 3.380 193 V HA 0.088 4.208 4.120 0.000 0.000 0.268 193 V C 2.103 178.126 176.094 -0.119 0.000 1.168 193 V CA 1.039 63.235 62.300 -0.173 0.000 1.156 193 V CB -0.716 31.029 31.823 -0.131 0.000 0.785 193 V HN 0.307 nan 8.190 nan 0.000 0.487 194 R N 0.323 120.775 120.500 -0.080 0.000 2.127 194 R HA 0.098 4.438 4.340 0.000 0.000 0.217 194 R C 2.122 178.409 176.300 -0.021 0.000 1.074 194 R CA 0.868 56.969 56.100 0.002 0.000 0.991 194 R CB -0.111 30.251 30.300 0.104 0.000 0.895 194 R HN 0.436 nan 8.270 nan 0.000 0.450 195 I N 0.677 121.086 120.570 -0.269 0.000 2.700 195 I HA -0.208 3.962 4.170 0.000 0.000 0.261 195 I C 1.531 177.526 176.117 -0.204 0.000 1.219 195 I CA 0.992 62.028 61.300 -0.441 0.000 1.463 195 I CB 0.114 37.747 38.000 -0.612 0.000 1.092 195 I HN 0.155 nan 8.210 nan 0.000 0.452 196 S N 0.290 115.882 115.700 -0.179 0.000 2.441 196 S HA 0.131 4.601 4.470 0.000 0.000 0.224 196 S C 2.172 176.721 174.600 -0.086 0.000 1.043 196 S CA 0.715 58.822 58.200 -0.155 0.000 0.948 196 S CB 0.037 63.094 63.200 -0.237 0.000 0.810 196 S HN 0.474 nan 8.310 nan 0.000 0.504 197 A N 1.563 124.347 122.820 -0.060 0.000 1.970 197 A HA -0.038 4.282 4.320 0.000 0.000 0.216 197 A C 1.770 179.356 177.584 0.003 0.000 1.170 197 A CA 1.522 53.543 52.037 -0.027 0.000 0.645 197 A CB -0.564 18.425 19.000 -0.019 0.000 0.816 197 A HN 0.430 nan 8.150 nan 0.000 0.447 198 D N -0.614 119.810 120.400 0.040 0.000 2.117 198 D HA -0.108 4.532 4.640 0.000 0.000 0.198 198 D C 1.798 178.124 176.300 0.045 0.000 0.982 198 D CA 0.725 54.769 54.000 0.073 0.000 0.828 198 D CB -0.036 40.879 40.800 0.191 0.000 0.967 198 D HN 0.188 nan 8.370 nan 0.000 0.464 199 L N 0.422 121.659 121.223 0.024 0.000 2.056 199 L HA -0.006 4.334 4.340 0.000 0.000 0.207 199 L C 2.338 179.200 176.870 -0.014 0.000 1.078 199 L CA 1.571 56.412 54.840 0.002 0.000 0.749 199 L CB -1.306 40.742 42.059 -0.019 0.000 0.901 199 L HN 0.113 nan 8.230 nan 0.000 0.433 200 A N -0.425 122.380 122.820 -0.024 0.000 2.067 200 A HA -0.156 4.164 4.320 0.000 0.000 0.219 200 A C 2.424 179.994 177.584 -0.023 0.000 1.158 200 A CA 1.520 53.539 52.037 -0.029 0.000 0.661 200 A CB -0.427 18.552 19.000 -0.037 0.000 0.801 200 A HN 0.601 nan 8.150 nan 0.000 0.452 201 S N 0.888 116.579 115.700 -0.015 0.000 2.402 201 S HA -0.200 4.270 4.470 0.000 0.000 0.229 201 S C 1.803 176.390 174.600 -0.021 0.000 1.021 201 S CA 1.190 59.381 58.200 -0.014 0.000 0.974 201 S CB -0.392 62.804 63.200 -0.006 0.000 0.800 201 S HN 0.800 nan 8.310 nan 0.000 0.484 202 R N 0.117 120.603 120.500 -0.023 0.000 2.365 202 R HA 0.465 4.805 4.340 0.000 0.000 0.223 202 R C 1.457 177.729 176.300 -0.046 0.000 0.899 202 R CA 0.090 56.169 56.100 -0.035 0.000 1.059 202 R CB -0.157 30.125 30.300 -0.030 0.000 1.086 202 R HN 0.375 nan 8.270 nan 0.000 0.522 203 L N -0.131 121.069 121.223 -0.039 0.000 2.766 203 L HA 0.373 4.713 4.340 0.000 0.000 0.241 203 L C 0.414 177.261 176.870 -0.039 0.000 1.080 203 L CA 0.406 55.220 54.840 -0.043 0.000 0.909 203 L CB 0.949 42.986 42.059 -0.037 0.000 1.277 203 L HN 0.431 nan 8.230 nan 0.000 0.510 204 G N 0.378 109.157 108.800 -0.035 0.000 2.617 204 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 204 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 204 G C 0.076 174.955 174.900 -0.036 0.000 1.214 204 G CA -0.565 44.515 45.100 -0.033 0.000 0.796 204 G HN -0.035 nan 8.290 nan 0.000 0.654 205 E N 0.370 120.549 120.200 -0.035 0.000 2.072 205 E HA -0.133 4.217 4.350 0.000 0.000 0.191 205 E C 2.318 178.889 176.600 -0.048 0.000 0.985 205 E CA 1.353 57.729 56.400 -0.040 0.000 0.801 205 E CB -0.117 29.562 29.700 -0.034 0.000 0.750 205 E HN 0.483 nan 8.360 nan 0.000 0.452 206 N N 0.844 119.515 118.700 -0.049 0.000 2.061 206 N HA -0.148 4.592 4.740 0.000 0.000 0.193 206 N C 1.856 177.310 175.510 -0.094 0.000 1.030 206 N CA 1.340 54.349 53.050 -0.067 0.000 0.856 206 N CB -0.224 38.232 38.487 -0.051 0.000 1.023 206 N HN -0.056 nan 8.380 nan 0.000 0.424 207 V N -0.213 119.659 119.914 -0.070 0.000 2.270 207 V HA -0.165 3.955 4.120 0.000 0.000 0.245 207 V C 2.316 178.371 176.094 -0.066 0.000 1.043 207 V CA 1.437 63.695 62.300 -0.070 0.000 1.014 207 V CB -0.542 31.256 31.823 -0.042 0.000 0.645 207 V HN 0.168 nan 8.190 nan 0.000 0.447 208 V N -0.169 119.715 119.914 -0.049 0.000 2.594 208 V HA -0.235 3.885 4.120 0.000 0.000 0.253 208 V C 2.635 178.718 176.094 -0.018 0.000 1.069 208 V CA 2.163 64.442 62.300 -0.035 0.000 1.082 208 V CB -0.659 31.136 31.823 -0.047 0.000 0.680 208 V HN 0.621 nan 8.190 nan 0.000 0.469 209 S N -0.272 115.404 115.700 -0.040 0.000 2.368 209 S HA -0.193 4.277 4.470 0.000 0.000 0.224 209 S C 2.056 176.630 174.600 -0.042 0.000 1.029 209 S CA 1.517 59.707 58.200 -0.017 0.000 0.988 209 S CB -0.124 63.045 63.200 -0.051 0.000 0.838 209 S HN 0.643 nan 8.310 nan 0.000 0.462 210 K N 0.393 120.683 120.400 -0.183 0.000 2.103 210 K HA 0.123 4.443 4.320 0.000 0.000 0.204 210 K C 1.999 178.559 176.600 -0.067 0.000 1.052 210 K CA 1.238 57.308 56.287 -0.361 0.000 0.945 210 K CB -0.271 31.816 32.500 -0.690 0.000 0.722 210 K HN 0.420 nan 8.250 nan 0.000 0.443 211 I N 0.201 120.764 120.570 -0.013 0.000 2.286 211 I HA -0.295 3.875 4.170 0.000 0.000 0.248 211 I C 2.251 178.428 176.117 0.100 0.000 1.115 211 I CA 1.168 62.496 61.300 0.047 0.000 1.392 211 I CB -0.175 37.843 38.000 0.031 0.000 1.065 211 I HN 0.146 nan 8.210 nan 0.000 0.418 212 Y N 1.422 121.702 120.300 -0.033 0.000 2.314 212 Y HA -0.205 4.345 4.550 0.001 0.000 0.293 212 Y C 2.427 178.330 175.900 0.006 0.000 1.129 212 Y CA 1.642 59.726 58.100 -0.026 0.000 1.201 212 Y CB -0.156 38.281 38.460 -0.039 0.000 0.999 212 Y HN 0.238 nan 8.280 nan 0.000 0.541 213 E N -0.758 119.438 120.200 -0.005 0.000 2.046 213 E HA -0.161 4.189 4.350 0.000 0.000 0.190 213 E C 1.991 178.589 176.600 -0.004 0.000 0.982 213 E CA 1.408 57.794 56.400 -0.023 0.000 0.800 213 E CB -0.135 29.665 29.700 0.168 0.000 0.756 213 E HN 0.304 nan 8.360 nan 0.000 0.449 214 M N 0.500 120.152 119.600 0.086 0.000 2.349 214 M HA 0.077 4.557 4.480 0.000 0.000 0.266 214 M C 0.144 176.462 176.300 0.029 0.000 1.076 214 M CA 0.518 55.862 55.300 0.075 0.000 1.126 214 M CB -0.371 32.316 32.600 0.145 0.000 1.392 214 M HN -0.013 nan 8.290 nan 0.000 0.440 215 N N 0.644 119.341 118.700 -0.005 0.000 2.384 215 N HA 0.224 4.964 4.740 0.000 0.000 0.301 215 N C -0.735 174.721 175.510 -0.092 0.000 1.133 215 N CA -0.334 52.692 53.050 -0.040 0.000 0.853 215 N CB 1.345 39.805 38.487 -0.046 0.000 1.241 215 N HN 0.040 nan 8.380 nan 0.000 0.502 216 E N 0.814 120.944 120.200 -0.116 0.000 2.249 216 E HA 0.239 4.589 4.350 0.000 0.000 0.280 216 E C -0.875 175.629 176.600 -0.159 0.000 1.016 216 E CA -0.701 55.624 56.400 -0.125 0.000 0.830 216 E CB 1.140 30.778 29.700 -0.104 0.000 1.081 216 E HN 0.317 nan 8.360 nan 0.000 0.395 217 L N 5.331 126.502 121.223 -0.086 0.000 2.290 217 L HA 0.300 4.640 4.340 0.000 0.000 0.284 217 L C -1.123 175.670 176.870 -0.128 0.000 1.078 217 L CA 0.039 54.825 54.840 -0.091 0.000 0.815 217 L CB 0.512 42.578 42.059 0.012 0.000 1.162 217 L HN 0.480 nan 8.230 nan 0.000 0.435 218 L N 6.273 127.380 121.223 -0.193 0.000 2.388 218 L HA 0.421 4.761 4.340 0.000 0.000 0.267 218 L C -0.765 176.082 176.870 -0.038 0.000 0.995 218 L CA -0.733 54.024 54.840 -0.137 0.000 0.864 218 L CB 1.687 43.606 42.059 -0.233 0.000 1.216 218 L HN 0.295 nan 8.230 nan 0.000 0.430 219 V N 4.501 124.411 119.914 -0.007 0.000 2.614 219 V HA 0.306 4.426 4.120 0.000 0.000 0.291 219 V C 0.321 176.460 176.094 0.075 0.000 1.049 219 V CA 0.032 62.350 62.300 0.030 0.000 1.038 219 V CB 1.471 33.299 31.823 0.009 0.000 0.980 219 V HN 0.472 nan 8.190 nan 0.000 0.481 220 I N 5.205 125.840 120.570 0.108 0.000 2.418 220 I HA 0.442 4.612 4.170 0.000 0.000 0.287 220 I C 0.349 176.529 176.117 0.104 0.000 1.008 220 I CA -0.440 60.931 61.300 0.119 0.000 1.104 220 I CB 1.706 39.797 38.000 0.151 0.000 1.264 220 I HN 0.556 nan 8.210 nan 0.000 0.438 221 K N 4.810 125.263 120.400 0.088 0.000 2.896 221 K HA 0.263 4.583 4.320 0.000 0.000 0.210 221 K C 0.424 177.061 176.600 0.062 0.000 1.116 221 K CA -0.309 56.023 56.287 0.077 0.000 1.050 221 K CB 1.398 33.940 32.500 0.070 0.000 0.812 221 K HN 0.811 nan 8.250 nan 0.000 0.462 222 G N 0.527 109.365 108.800 0.063 0.000 2.614 222 G HA2 0.078 4.038 3.960 0.000 0.000 0.239 222 G HA3 0.078 4.038 3.960 0.000 0.000 0.239 222 G C -0.440 174.481 174.900 0.035 0.000 1.240 222 G CA 0.007 45.133 45.100 0.044 0.000 0.842 222 G HN 0.130 nan 8.290 nan 0.000 0.584 223 S N -1.151 114.563 115.700 0.023 0.000 2.566 223 S HA 0.463 4.933 4.470 0.000 0.000 0.298 223 S C 0.250 174.856 174.600 0.010 0.000 1.083 223 S CA 0.393 58.603 58.200 0.018 0.000 0.978 223 S CB 1.419 64.628 63.200 0.015 0.000 1.073 223 S HN 0.937 nan 8.310 nan 0.000 0.491 224 D N 1.244 121.650 120.400 0.010 0.000 2.981 224 D HA -0.175 4.465 4.640 0.000 0.000 0.203 224 D C 0.451 176.756 176.300 0.009 0.000 1.049 224 D CA 1.086 55.089 54.000 0.006 0.000 1.003 224 D CB -1.673 39.127 40.800 0.000 0.000 1.085 224 D HN 0.697 nan 8.370 nan 0.000 0.432 225 L N -1.801 119.432 121.223 0.016 0.000 6.706 225 L HA -0.389 3.951 4.340 0.000 0.000 0.053 225 L C 0.511 177.391 176.870 0.016 0.000 1.950 225 L CA 2.086 56.940 54.840 0.022 0.000 1.620 225 L CB -0.732 41.341 42.059 0.023 0.000 2.781 225 L HN 0.271 nan 8.230 nan 0.000 1.068 226 R N 0.000 120.511 120.500 0.019 0.000 2.786 226 R HA 0.000 4.340 4.340 0.000 0.000 0.208 226 R CA 0.000 56.109 56.100 0.015 0.000 0.921 226 R CB 0.000 30.313 30.300 0.022 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535