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 2fc0_1_A DATA FIRST_RESID 36 DATA SEQUENCE HHSVFEDDLP FLEFTGSIVY SYDASDCSFL SEDISMSLSD GDVVGFDMEW DATA SEQUENCE PPLYNRGKLG KVALIQLCVS ESKCYLFHVS SMSVFPQGLK MLLENKAVKK DATA SEQUENCE AGVGIEGDQW KLLRDFDIKL KNFVELTDVA NKKLKCTETW SLNSLVKHLL DATA SEQUENCE GKQLLKDKSI RCSNWSKFPL TEDQKLYAAT DAYAGFIIYR NLEILD 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.314 175.328 -0.023 0.000 0.993 36 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 36 H CB 0.000 29.725 29.762 -0.062 0.000 1.292 37 H N 0.945 120.136 119.070 0.201 0.000 2.834 37 H HA 0.687 5.242 4.556 -0.002 0.000 0.369 37 H C -0.200 175.255 175.328 0.210 0.000 1.174 37 H CA -0.366 55.789 56.048 0.178 0.000 1.165 37 H CB 0.981 30.790 29.762 0.077 0.000 1.820 37 H HN 0.475 nan 8.280 nan 0.000 0.558 38 S N -0.033 115.894 115.700 0.379 0.000 2.655 38 S HA 0.156 4.626 4.470 -0.001 0.000 0.265 38 S C 1.019 175.821 174.600 0.336 0.000 1.240 38 S CA -0.267 58.110 58.200 0.295 0.000 0.986 38 S CB 0.971 64.310 63.200 0.232 0.000 0.985 38 S HN 0.481 nan 8.310 nan 0.000 0.562 39 V N 0.476 120.534 119.914 0.239 0.000 2.427 39 V HA -0.098 4.021 4.120 -0.001 0.000 0.248 39 V C 1.903 178.102 176.094 0.175 0.000 1.051 39 V CA 1.977 64.391 62.300 0.189 0.000 1.048 39 V CB -1.253 30.654 31.823 0.141 0.000 0.666 39 V HN 0.871 nan 8.190 nan 0.000 0.456 40 F N 1.204 121.196 119.950 0.069 0.000 2.333 40 F HA -0.152 4.375 4.527 0.000 0.000 0.300 40 F C 2.127 177.939 175.800 0.020 0.000 1.083 40 F CA 1.592 59.619 58.000 0.045 0.000 1.395 40 F CB 0.073 39.102 39.000 0.048 0.000 1.056 40 F HN 0.242 nan 8.300 nan 0.000 0.529 41 E N -0.236 119.988 120.200 0.041 0.000 2.479 41 E HA -0.022 4.327 4.350 -0.001 0.000 0.193 41 E C -0.004 176.419 176.600 -0.296 0.000 1.049 41 E CA -0.199 56.125 56.400 -0.128 0.000 0.870 41 E CB -0.048 29.642 29.700 -0.016 0.000 0.944 41 E HN 0.344 nan 8.360 nan 0.000 0.492 42 D N 1.853 122.135 120.400 -0.197 0.000 2.378 42 D HA -0.002 4.638 4.640 -0.001 0.000 0.238 42 D C -0.100 176.065 176.300 -0.226 0.000 1.180 42 D CA 0.467 54.349 54.000 -0.196 0.000 0.895 42 D CB 0.486 41.255 40.800 -0.051 0.000 1.192 42 D HN -0.083 nan 8.370 nan 0.000 0.438 43 D N 0.989 121.266 120.400 -0.204 0.000 2.312 43 D HA 0.184 4.824 4.640 -0.001 0.000 0.252 43 D C 0.323 176.478 176.300 -0.242 0.000 1.150 43 D CA -0.101 53.761 54.000 -0.231 0.000 0.870 43 D CB 0.973 41.650 40.800 -0.204 0.000 1.153 43 D HN 0.154 nan 8.370 nan 0.000 0.457 44 L N 3.037 124.082 121.223 -0.296 0.000 2.400 44 L HA 0.384 4.724 4.340 -0.001 0.000 0.264 44 L C -2.040 174.605 176.870 -0.376 0.000 1.061 44 L CA -1.898 52.783 54.840 -0.265 0.000 0.799 44 L CB 0.599 42.528 42.059 -0.216 0.000 1.240 44 L HN 0.078 nan 8.230 nan 0.000 0.461 45 P HA 0.070 nan 4.420 nan 0.000 0.270 45 P C -1.058 176.073 177.300 -0.281 0.000 1.223 45 P CA -0.001 62.960 63.100 -0.232 0.000 0.785 45 P CB 0.327 31.975 31.700 -0.087 0.000 0.923 46 F N 0.701 120.637 119.950 -0.023 0.000 2.384 46 F HA 0.261 4.787 4.527 -0.003 0.000 0.338 46 F C 0.813 176.605 175.800 -0.013 0.000 1.103 46 F CA -0.623 57.359 58.000 -0.031 0.000 1.157 46 F CB 0.478 39.451 39.000 -0.045 0.000 1.167 46 F HN 0.122 nan 8.300 nan 0.000 0.529 47 L N 3.588 124.929 121.223 0.196 0.000 2.319 47 L HA 0.306 4.646 4.340 -0.001 0.000 0.280 47 L C -0.712 176.248 176.870 0.150 0.000 1.099 47 L CA 0.202 55.138 54.840 0.160 0.000 0.828 47 L CB 0.291 42.439 42.059 0.148 0.000 1.150 47 L HN 0.595 nan 8.230 nan 0.000 0.442 48 E N 4.897 125.181 120.200 0.140 0.000 2.274 48 E HA 0.183 4.532 4.350 -0.001 0.000 0.269 48 E C -1.575 175.043 176.600 0.031 0.000 0.891 48 E CA -0.585 55.861 56.400 0.077 0.000 0.784 48 E CB 1.785 31.503 29.700 0.030 0.000 1.225 48 E HN 0.529 nan 8.360 nan 0.000 0.412 49 F N 3.026 122.875 119.950 -0.167 0.000 2.504 49 F HA 0.090 4.617 4.527 -0.001 0.000 0.369 49 F C 1.184 176.816 175.800 -0.279 0.000 1.082 49 F CA 0.406 58.150 58.000 -0.427 0.000 1.216 49 F CB 0.823 39.569 39.000 -0.424 0.000 1.108 49 F HN 0.417 nan 8.300 nan 0.000 0.554 50 T N 1.935 115.909 114.554 -0.966 0.000 3.085 50 T HA 0.363 4.712 4.350 -0.001 0.000 0.264 50 T C 0.912 175.068 174.700 -0.907 0.000 1.019 50 T CA 0.073 61.748 62.100 -0.710 0.000 0.910 50 T CB -0.213 68.424 68.868 -0.386 0.000 1.059 50 T HN 0.645 nan 8.240 nan 0.000 0.542 51 G N 1.274 108.996 108.800 -1.796 0.000 2.494 51 G HA2 0.428 4.388 3.960 -0.001 0.000 0.270 51 G HA3 0.428 4.388 3.960 -0.001 0.000 0.270 51 G C -0.375 174.222 174.900 -0.505 0.000 1.423 51 G CA -0.570 43.895 45.100 -1.059 0.000 1.055 51 G HN 0.372 nan 8.290 nan 0.000 0.536 52 S N -1.033 114.602 115.700 -0.108 0.000 2.523 52 S HA 0.444 4.913 4.470 -0.001 0.000 0.275 52 S C -0.099 174.559 174.600 0.096 0.000 1.281 52 S CA -0.582 57.606 58.200 -0.019 0.000 1.050 52 S CB -0.080 63.088 63.200 -0.053 0.000 0.937 52 S HN 0.285 nan 8.310 nan 0.000 0.492 53 I N 5.178 125.771 120.570 0.038 0.000 2.355 53 I HA 0.321 4.490 4.170 -0.001 0.000 0.288 53 I C -0.767 175.308 176.117 -0.070 0.000 0.999 53 I CA -0.861 60.437 61.300 -0.004 0.000 1.163 53 I CB 1.894 39.918 38.000 0.041 0.000 1.316 53 I HN 0.300 nan 8.210 nan 0.000 0.454 54 V N 7.131 126.929 119.914 -0.193 0.000 2.348 54 V HA 0.158 4.278 4.120 -0.001 0.000 0.270 54 V C -0.612 175.521 176.094 0.064 0.000 1.037 54 V CA -0.553 61.672 62.300 -0.125 0.000 0.872 54 V CB 0.826 32.428 31.823 -0.369 0.000 1.002 54 V HN 0.425 nan 8.190 nan 0.000 0.464 55 Y N 4.490 124.808 120.300 0.030 0.000 2.335 55 Y HA 0.605 5.155 4.550 0.000 0.000 0.339 55 Y C 0.258 176.280 175.900 0.204 0.000 0.987 55 Y CA -0.551 57.629 58.100 0.133 0.000 1.140 55 Y CB 1.610 40.175 38.460 0.175 0.000 1.173 55 Y HN 0.580 nan 8.280 nan 0.000 0.486 56 S N 6.193 121.921 115.700 0.046 0.000 2.532 56 S HA 0.483 4.953 4.470 -0.001 0.000 0.299 56 S C -0.981 173.546 174.600 -0.121 0.000 1.105 56 S CA -0.470 57.678 58.200 -0.086 0.000 1.018 56 S CB 0.196 63.541 63.200 0.240 0.000 1.021 56 S HN 0.662 nan 8.310 nan 0.000 0.483 57 Y N 1.060 121.264 120.300 -0.160 0.000 2.768 57 Y HA 0.581 5.131 4.550 -0.001 0.000 0.249 57 Y C -0.729 175.074 175.900 -0.162 0.000 1.146 57 Y CA -1.007 57.005 58.100 -0.147 0.000 1.171 57 Y CB 0.154 38.517 38.460 -0.161 0.000 1.249 57 Y HN 0.332 nan 8.280 nan 0.000 0.567 58 D N 0.930 121.187 120.400 -0.237 0.000 2.787 58 D HA 0.455 5.094 4.640 -0.001 0.000 0.246 58 D C 0.639 176.837 176.300 -0.170 0.000 1.150 58 D CA -0.075 53.818 54.000 -0.178 0.000 0.864 58 D CB 2.487 43.160 40.800 -0.212 0.000 1.481 58 D HN 0.237 nan 8.370 nan 0.000 0.509 59 A N 2.132 124.861 122.820 -0.153 0.000 1.859 59 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 59 A C 2.144 179.625 177.584 -0.172 0.000 1.198 59 A CA 2.343 54.268 52.037 -0.187 0.000 0.629 59 A CB -0.496 18.414 19.000 -0.150 0.000 0.830 59 A HN 0.502 nan 8.150 nan 0.000 0.446 60 S N -0.568 115.075 115.700 -0.095 0.000 2.368 60 S HA -0.227 4.242 4.470 -0.001 0.000 0.225 60 S C 1.889 176.532 174.600 0.072 0.000 1.030 60 S CA 1.909 60.094 58.200 -0.026 0.000 0.999 60 S CB -0.549 62.696 63.200 0.076 0.000 0.844 60 S HN 0.651 nan 8.310 nan 0.000 0.459 61 D N 0.516 120.930 120.400 0.024 0.000 2.104 61 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 61 D C 2.296 178.597 176.300 0.001 0.000 0.994 61 D CA 1.603 55.626 54.000 0.039 0.000 0.830 61 D CB -0.962 39.787 40.800 -0.084 0.000 0.959 61 D HN 0.464 nan 8.370 nan 0.000 0.452 62 C N -0.226 118.983 119.300 -0.151 0.000 2.413 62 C HA -0.095 4.364 4.460 -0.001 0.000 0.276 62 C C 2.917 177.659 174.990 -0.414 0.000 1.248 62 C CA 1.597 60.390 59.018 -0.375 0.000 1.742 62 C CB -1.413 25.986 27.740 -0.569 0.000 2.017 62 C HN 0.334 nan 8.230 nan 0.000 0.481 63 S N 0.097 115.600 115.700 -0.328 0.000 2.368 63 S HA -0.096 4.373 4.470 -0.001 0.000 0.225 63 S C 1.399 175.811 174.600 -0.313 0.000 1.030 63 S CA 1.806 59.789 58.200 -0.361 0.000 0.999 63 S CB -0.512 62.440 63.200 -0.413 0.000 0.844 63 S HN 0.677 nan 8.310 nan 0.000 0.459 64 F N 1.028 120.903 119.950 -0.126 0.000 2.186 64 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 64 F C 1.937 177.703 175.800 -0.057 0.000 1.090 64 F CA 0.420 58.375 58.000 -0.075 0.000 1.307 64 F CB -0.536 38.432 39.000 -0.052 0.000 1.019 64 F HN 0.138 nan 8.300 nan 0.000 0.489 65 L N -0.487 120.811 121.223 0.125 0.000 2.046 65 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 65 L C 2.480 179.332 176.870 -0.030 0.000 1.077 65 L CA 1.580 56.492 54.840 0.121 0.000 0.747 65 L CB -1.520 40.701 42.059 0.270 0.000 0.896 65 L HN 0.003 nan 8.230 nan 0.000 0.432 66 S N -0.845 114.778 115.700 -0.129 0.000 2.399 66 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 66 S C 1.778 176.320 174.600 -0.096 0.000 1.022 66 S CA 1.054 59.163 58.200 -0.153 0.000 0.983 66 S CB -0.167 62.897 63.200 -0.228 0.000 0.803 66 S HN 0.519 nan 8.310 nan 0.000 0.480 67 E N 0.761 120.920 120.200 -0.067 0.000 2.152 67 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 67 E C 1.407 178.014 176.600 0.012 0.000 0.983 67 E CA 0.850 57.234 56.400 -0.026 0.000 0.818 67 E CB -0.109 29.587 29.700 -0.007 0.000 0.758 67 E HN 0.374 nan 8.360 nan 0.000 0.467 68 D N 0.992 121.412 120.400 0.035 0.000 2.097 68 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 68 D C 1.988 178.301 176.300 0.021 0.000 0.989 68 D CA 0.897 54.930 54.000 0.055 0.000 0.827 68 D CB -0.209 40.654 40.800 0.104 0.000 0.966 68 D HN 0.173 nan 8.370 nan 0.000 0.456 69 I N 0.762 121.301 120.570 -0.052 0.000 2.163 69 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 69 I C 2.337 178.442 176.117 -0.019 0.000 1.085 69 I CA 0.944 62.201 61.300 -0.071 0.000 1.347 69 I CB -0.247 37.644 38.000 -0.181 0.000 1.044 69 I HN -0.104 nan 8.210 nan 0.000 0.408 70 S N 0.421 116.107 115.700 -0.022 0.000 2.400 70 S HA -0.149 4.321 4.470 -0.001 0.000 0.232 70 S C 1.947 176.552 174.600 0.008 0.000 1.025 70 S CA 1.386 59.582 58.200 -0.008 0.000 0.993 70 S CB -0.230 62.960 63.200 -0.017 0.000 0.808 70 S HN 0.383 nan 8.310 nan 0.000 0.478 71 M N 1.163 120.772 119.600 0.016 0.000 2.394 71 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 71 M C 1.949 178.268 176.300 0.032 0.000 1.073 71 M CA 0.947 56.263 55.300 0.026 0.000 1.111 71 M CB -0.335 32.285 32.600 0.034 0.000 1.401 71 M HN 0.379 nan 8.290 nan 0.000 0.448 72 S N -0.479 115.243 115.700 0.037 0.000 2.556 72 S HA 0.307 4.777 4.470 -0.001 0.000 0.216 72 S C 0.470 175.098 174.600 0.047 0.000 0.970 72 S CA -0.426 57.801 58.200 0.046 0.000 0.912 72 S CB -0.114 63.123 63.200 0.060 0.000 0.790 72 S HN 0.289 nan 8.310 nan 0.000 0.504 73 L N 1.721 122.967 121.223 0.038 0.000 2.303 73 L HA 0.701 5.041 4.340 -0.001 0.000 0.266 73 L C -0.081 176.808 176.870 0.033 0.000 1.011 73 L CA -0.874 53.990 54.840 0.042 0.000 0.818 73 L CB 2.176 44.258 42.059 0.038 0.000 1.326 73 L HN 0.246 nan 8.230 nan 0.000 0.435 74 S N -1.752 113.969 115.700 0.035 0.000 2.638 74 S HA 0.465 4.935 4.470 -0.001 0.000 0.302 74 S C -0.987 173.625 174.600 0.021 0.000 1.096 74 S CA -1.078 57.138 58.200 0.026 0.000 0.953 74 S CB 1.833 65.050 63.200 0.028 0.000 1.107 74 S HN 0.473 nan 8.310 nan 0.000 0.503 75 D N 0.786 121.193 120.400 0.013 0.000 2.583 75 D HA 0.399 5.039 4.640 -0.001 0.000 0.232 75 D C 1.486 177.791 176.300 0.009 0.000 1.128 75 D CA 2.286 56.289 54.000 0.006 0.000 0.859 75 D CB 0.191 40.992 40.800 0.002 0.000 1.169 75 D HN 1.129 nan 8.370 nan 0.000 0.481 76 G N 2.220 111.021 108.800 0.001 0.000 2.241 76 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 76 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 76 G C 0.159 175.065 174.900 0.009 0.000 0.998 76 G CA -0.039 45.063 45.100 0.003 0.000 0.621 76 G HN 0.541 nan 8.290 nan 0.000 0.519 77 D N 0.415 120.828 120.400 0.022 0.000 2.382 77 D HA 0.483 5.123 4.640 -0.001 0.000 0.240 77 D C 0.788 177.097 176.300 0.015 0.000 1.146 77 D CA 0.257 54.283 54.000 0.044 0.000 0.897 77 D CB 1.650 42.491 40.800 0.069 0.000 1.197 77 D HN 0.296 nan 8.370 nan 0.000 0.432 78 V N 0.696 120.631 119.914 0.034 0.000 2.881 78 V HA 0.628 4.747 4.120 -0.001 0.000 0.316 78 V C 0.171 176.360 176.094 0.159 0.000 1.070 78 V CA -0.847 61.430 62.300 -0.037 0.000 0.976 78 V CB 1.920 33.556 31.823 -0.312 0.000 1.038 78 V HN 0.443 nan 8.190 nan 0.000 0.446 79 V N -0.495 119.496 119.914 0.128 0.000 2.925 79 V HA 0.970 5.089 4.120 -0.001 0.000 0.311 79 V C 0.142 176.375 176.094 0.230 0.000 1.104 79 V CA -0.509 61.925 62.300 0.224 0.000 0.954 79 V CB 1.556 33.456 31.823 0.128 0.000 1.022 79 V HN 1.039 nan 8.190 nan 0.000 0.427 80 G N 1.865 110.830 108.800 0.275 0.000 2.415 80 G HA2 0.590 4.549 3.960 -0.001 0.000 0.269 80 G HA3 0.590 4.549 3.960 -0.001 0.000 0.269 80 G C -1.312 173.714 174.900 0.209 0.000 1.209 80 G CA -0.257 44.980 45.100 0.230 0.000 0.835 80 G HN 1.153 nan 8.290 nan 0.000 0.534 81 F N 1.553 121.526 119.950 0.037 0.000 2.578 81 F HA 0.640 5.167 4.527 -0.000 0.000 0.311 81 F C -1.098 174.710 175.800 0.013 0.000 1.094 81 F CA -0.853 57.161 58.000 0.025 0.000 0.923 81 F CB 2.718 41.740 39.000 0.037 0.000 1.230 81 F HN 0.529 nan 8.300 nan 0.000 0.450 82 D N 4.250 124.161 120.400 -0.815 0.000 2.694 82 D HA 0.556 5.196 4.640 -0.001 0.000 0.260 82 D C -1.519 174.330 176.300 -0.751 0.000 1.250 82 D CA -0.335 53.331 54.000 -0.558 0.000 0.763 82 D CB 2.070 42.708 40.800 -0.272 0.000 1.311 82 D HN 0.709 nan 8.370 nan 0.000 0.420 83 M N -0.469 118.882 119.600 -0.414 0.000 2.569 83 M HA 0.716 5.196 4.480 -0.001 0.000 0.279 83 M C -1.372 174.738 176.300 -0.317 0.000 1.253 83 M CA -0.808 54.326 55.300 -0.277 0.000 0.867 83 M CB 2.946 35.535 32.600 -0.018 0.000 1.727 83 M HN 0.023 nan 8.290 nan 0.000 0.467 84 E N 1.310 121.289 120.200 -0.368 0.000 2.336 84 E HA 0.722 5.072 4.350 -0.001 0.000 0.267 84 E C -1.903 174.566 176.600 -0.217 0.000 0.906 84 E CA -0.183 55.761 56.400 -0.760 0.000 0.781 84 E CB 2.713 31.476 29.700 -1.562 0.000 1.261 84 E HN 0.843 nan 8.360 nan 0.000 0.436 85 W N 0.014 121.226 121.300 -0.147 0.000 3.213 85 W HA 0.564 5.224 4.660 0.000 0.000 0.318 85 W C -2.932 173.729 176.519 0.236 0.000 1.248 85 W CA -2.025 55.371 57.345 0.086 0.000 1.187 85 W CB -0.116 29.369 29.460 0.042 0.000 1.403 85 W HN 0.158 nan 8.180 nan 0.000 0.556 86 P HA 0.203 nan 4.420 nan 0.000 0.274 86 P C -2.118 175.349 177.300 0.278 0.000 1.231 86 P CA -1.096 62.205 63.100 0.335 0.000 0.790 86 P CB 1.212 33.062 31.700 0.251 0.000 0.951 87 P HA 0.162 nan 4.420 nan 0.000 0.258 87 P C -0.206 177.151 177.300 0.095 0.000 1.403 87 P CA 0.565 63.749 63.100 0.140 0.000 0.826 87 P CB -0.069 31.712 31.700 0.135 0.000 1.414 88 L N -0.712 120.555 121.223 0.074 0.000 2.307 88 L HA 0.340 4.680 4.340 -0.001 0.000 0.282 88 L C 0.043 176.906 176.870 -0.013 0.000 1.051 88 L CA -0.979 53.919 54.840 0.097 0.000 0.804 88 L CB 0.543 42.666 42.059 0.107 0.000 1.197 88 L HN -0.056 nan 8.230 nan 0.000 0.431 89 Y N 1.474 121.821 120.300 0.079 0.000 2.334 89 Y HA 0.354 4.904 4.550 -0.001 0.000 0.328 89 Y C 0.187 176.110 175.900 0.039 0.000 1.130 89 Y CA -0.458 57.674 58.100 0.053 0.000 1.163 89 Y CB 1.501 39.986 38.460 0.042 0.000 1.207 89 Y HN 0.500 nan 8.280 nan 0.000 0.471 90 N N 1.422 120.212 118.700 0.149 0.000 2.352 90 N HA 0.332 5.072 4.740 -0.001 0.000 0.291 90 N C -1.130 174.424 175.510 0.072 0.000 1.040 90 N CA -0.816 52.288 53.050 0.090 0.000 0.864 90 N CB 0.846 39.362 38.487 0.048 0.000 1.440 90 N HN 0.579 nan 8.380 nan 0.000 0.483 91 R N 2.883 123.419 120.500 0.060 0.000 3.301 91 R HA -0.216 4.124 4.340 -0.001 0.000 0.249 91 R C 0.711 177.037 176.300 0.042 0.000 0.964 91 R CA 0.914 57.038 56.100 0.040 0.000 0.653 91 R CB -1.985 28.327 30.300 0.021 0.000 1.043 91 R HN 1.038 nan 8.270 nan 0.000 0.454 92 G N -0.615 108.224 108.800 0.065 0.000 2.176 92 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.253 92 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.253 92 G C 0.002 174.967 174.900 0.108 0.000 0.979 92 G CA 0.765 45.901 45.100 0.060 0.000 0.641 92 G HN 0.634 nan 8.290 nan 0.000 0.530 93 K N -0.611 119.878 120.400 0.148 0.000 2.533 93 K HA 0.762 5.081 4.320 -0.001 0.000 0.272 93 K C 0.099 176.753 176.600 0.090 0.000 0.985 93 K CA -1.370 55.009 56.287 0.153 0.000 0.876 93 K CB 1.248 33.762 32.500 0.023 0.000 1.452 93 K HN 0.119 nan 8.250 nan 0.000 0.439 94 L N 1.669 122.835 121.223 -0.096 0.000 2.554 94 L HA 0.019 4.359 4.340 -0.001 0.000 0.293 94 L C 1.094 177.813 176.870 -0.253 0.000 1.252 94 L CA 0.548 55.144 54.840 -0.408 0.000 0.862 94 L CB -0.053 41.720 42.059 -0.477 0.000 1.113 94 L HN 0.928 nan 8.230 nan 0.000 0.510 95 G N 2.646 111.329 108.800 -0.195 0.000 2.614 95 G HA2 0.112 4.072 3.960 -0.001 0.000 0.239 95 G HA3 0.112 4.072 3.960 -0.001 0.000 0.239 95 G C -0.181 174.678 174.900 -0.068 0.000 1.240 95 G CA -0.608 44.459 45.100 -0.055 0.000 0.842 95 G HN 0.613 nan 8.290 nan 0.000 0.584 96 K N -0.389 119.990 120.400 -0.034 0.000 2.336 96 K HA 0.146 4.465 4.320 -0.001 0.000 0.262 96 K C 0.392 177.078 176.600 0.143 0.000 0.992 96 K CA -0.483 55.767 56.287 -0.062 0.000 0.927 96 K CB 0.809 33.236 32.500 -0.121 0.000 0.956 96 K HN 0.178 nan 8.250 nan 0.000 0.495 97 V N 2.346 122.377 119.914 0.195 0.000 2.644 97 V HA -0.101 4.019 4.120 -0.001 0.000 0.305 97 V C 0.996 177.388 176.094 0.497 0.000 1.053 97 V CA 0.938 63.501 62.300 0.438 0.000 1.186 97 V CB 0.721 32.871 31.823 0.545 0.000 0.895 97 V HN 1.011 nan 8.190 nan 0.000 0.490 98 A N 4.891 127.975 122.820 0.440 0.000 2.167 98 A HA 0.547 4.867 4.320 -0.001 0.000 0.208 98 A C 0.172 178.020 177.584 0.440 0.000 1.198 98 A CA 0.252 52.556 52.037 0.444 0.000 0.863 98 A CB 0.339 19.624 19.000 0.476 0.000 0.904 98 A HN 0.635 nan 8.150 nan 0.000 0.484 99 L N -0.349 121.042 121.223 0.280 0.000 2.445 99 L HA 0.687 5.027 4.340 -0.001 0.000 0.262 99 L C -1.710 175.190 176.870 0.051 0.000 0.974 99 L CA -0.380 54.557 54.840 0.161 0.000 0.822 99 L CB 1.935 44.000 42.059 0.010 0.000 1.339 99 L HN 0.164 nan 8.230 nan 0.000 0.409 100 I N 3.558 124.166 120.570 0.062 0.000 2.466 100 I HA 0.458 4.627 4.170 -0.001 0.000 0.289 100 I C -1.042 175.008 176.117 -0.112 0.000 1.026 100 I CA -0.584 60.697 61.300 -0.031 0.000 1.078 100 I CB 2.078 40.171 38.000 0.154 0.000 1.249 100 I HN 0.604 nan 8.210 nan 0.000 0.429 101 Q N 6.611 126.235 119.800 -0.294 0.000 2.333 101 Q HA 0.729 5.068 4.340 -0.001 0.000 0.267 101 Q C -1.324 174.536 176.000 -0.233 0.000 1.012 101 Q CA -0.357 55.280 55.803 -0.277 0.000 0.824 101 Q CB 2.840 31.412 28.738 -0.276 0.000 1.290 101 Q HN 0.498 nan 8.270 nan 0.000 0.449 102 L N 1.345 122.469 121.223 -0.164 0.000 2.406 102 L HA 0.564 4.904 4.340 -0.001 0.000 0.272 102 L C -1.100 175.744 176.870 -0.044 0.000 0.980 102 L CA -1.007 53.814 54.840 -0.031 0.000 0.831 102 L CB 1.763 43.847 42.059 0.042 0.000 1.253 102 L HN 0.691 nan 8.230 nan 0.000 0.406 103 C N 4.371 123.639 119.300 -0.054 0.000 2.255 103 C HA 0.477 4.936 4.460 -0.001 0.000 0.326 103 C C 1.465 176.327 174.990 -0.214 0.000 1.258 103 C CA -0.382 58.539 59.018 -0.162 0.000 1.676 103 C CB 0.466 28.112 27.740 -0.156 0.000 2.314 103 C HN 0.730 nan 8.230 nan 0.000 0.509 104 V N 3.865 123.643 119.914 -0.226 0.000 3.644 104 V HA 0.370 4.490 4.120 -0.001 0.000 0.267 104 V C 0.584 176.367 176.094 -0.517 0.000 1.277 104 V CA 1.082 63.245 62.300 -0.228 0.000 1.096 104 V CB -0.785 31.045 31.823 0.012 0.000 0.828 104 V HN 1.007 nan 8.190 nan 0.000 0.446 105 S N -0.178 115.098 115.700 -0.706 0.000 2.672 105 S HA 0.341 4.811 4.470 -0.001 0.000 0.271 105 S C 0.438 174.817 174.600 -0.369 0.000 1.171 105 S CA 0.005 57.847 58.200 -0.598 0.000 0.817 105 S CB 1.238 64.367 63.200 -0.118 0.000 1.150 105 S HN 0.492 nan 8.310 nan 0.000 0.478 106 E N 0.314 120.558 120.200 0.074 0.000 2.478 106 E HA 0.012 4.362 4.350 -0.001 0.000 0.198 106 E C 1.001 177.802 176.600 0.335 0.000 1.046 106 E CA 1.109 57.747 56.400 0.396 0.000 0.870 106 E CB -0.247 29.707 29.700 0.424 0.000 0.818 106 E HN 0.647 nan 8.360 nan 0.000 0.527 107 S N -0.313 115.503 115.700 0.192 0.000 2.666 107 S HA 0.224 4.693 4.470 -0.001 0.000 0.239 107 S C 0.133 174.862 174.600 0.215 0.000 1.031 107 S CA -0.639 57.639 58.200 0.129 0.000 1.015 107 S CB 0.307 63.523 63.200 0.027 0.000 0.981 107 S HN 0.104 nan 8.310 nan 0.000 0.547 108 K N 0.359 120.884 120.400 0.208 0.000 2.553 108 K HA 0.575 4.895 4.320 -0.001 0.000 0.250 108 K C -2.053 174.455 176.600 -0.153 0.000 0.953 108 K CA -0.515 55.811 56.287 0.065 0.000 0.800 108 K CB 2.028 34.502 32.500 -0.044 0.000 1.243 108 K HN 0.256 nan 8.250 nan 0.000 0.435 109 C N 4.663 123.784 119.300 -0.298 0.000 2.563 109 C HA 0.642 5.101 4.460 -0.001 0.000 0.314 109 C C -1.473 173.278 174.990 -0.397 0.000 1.199 109 C CA -0.507 58.270 59.018 -0.401 0.000 1.564 109 C CB 0.448 27.759 27.740 -0.716 0.000 2.173 109 C HN 0.855 nan 8.230 nan 0.000 0.485 110 Y N 4.449 124.539 120.300 -0.350 0.000 2.352 110 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 110 Y C 0.136 175.657 175.900 -0.632 0.000 0.992 110 Y CA -0.622 57.166 58.100 -0.519 0.000 1.100 110 Y CB 1.157 39.144 38.460 -0.788 0.000 1.192 110 Y HN 0.448 nan 8.280 nan 0.000 0.458 111 L N 5.190 126.224 121.223 -0.314 0.000 2.295 111 L HA 0.423 4.762 4.340 -0.001 0.000 0.281 111 L C -1.151 175.725 176.870 0.011 0.000 1.018 111 L CA -0.302 54.457 54.840 -0.135 0.000 0.841 111 L CB 0.627 42.733 42.059 0.079 0.000 1.218 111 L HN 0.617 nan 8.230 nan 0.000 0.424 112 F N 2.210 122.235 119.950 0.125 0.000 2.334 112 F HA 0.177 4.704 4.527 -0.000 0.000 0.365 112 F C 0.925 176.808 175.800 0.139 0.000 1.124 112 F CA -0.746 57.301 58.000 0.078 0.000 1.166 112 F CB 0.445 39.430 39.000 -0.025 0.000 1.355 112 F HN 0.485 nan 8.300 nan 0.000 0.532 113 H N 4.347 123.589 119.070 0.286 0.000 3.220 113 H HA 0.068 4.624 4.556 -0.001 0.000 0.225 113 H C 1.354 176.778 175.328 0.159 0.000 1.869 113 H CA -0.560 55.656 56.048 0.280 0.000 1.428 113 H CB -0.031 29.965 29.762 0.390 0.000 1.792 113 H HN 0.558 nan 8.280 nan 0.000 0.595 114 V N 0.909 120.958 119.914 0.224 0.000 2.688 114 V HA -0.221 3.899 4.120 -0.001 0.000 0.256 114 V C 2.065 178.208 176.094 0.082 0.000 1.084 114 V CA 1.762 64.063 62.300 0.001 0.000 1.103 114 V CB -0.869 30.833 31.823 -0.202 0.000 0.688 114 V HN 0.597 nan 8.190 nan 0.000 0.480 115 S N -0.001 115.814 115.700 0.191 0.000 2.447 115 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 115 S C 1.826 176.419 174.600 -0.013 0.000 1.006 115 S CA 1.359 59.646 58.200 0.145 0.000 0.957 115 S CB -0.496 62.831 63.200 0.213 0.000 0.773 115 S HN 0.596 nan 8.310 nan 0.000 0.507 116 S N 1.007 116.622 115.700 -0.141 0.000 2.575 116 S HA 0.401 4.870 4.470 -0.001 0.000 0.215 116 S C 0.484 175.009 174.600 -0.127 0.000 0.966 116 S CA -0.116 57.965 58.200 -0.199 0.000 0.911 116 S CB -0.221 62.770 63.200 -0.348 0.000 0.780 116 S HN 0.523 nan 8.310 nan 0.000 0.514 117 M N 0.980 120.533 119.600 -0.078 0.000 2.314 117 M HA 0.209 4.689 4.480 -0.001 0.000 0.342 117 M C 1.428 177.700 176.300 -0.047 0.000 1.171 117 M CA -0.346 54.904 55.300 -0.083 0.000 1.098 117 M CB 1.229 33.747 32.600 -0.137 0.000 1.559 117 M HN 0.133 nan 8.290 nan 0.000 0.459 118 S N 0.634 116.306 115.700 -0.045 0.000 2.453 118 S HA 0.105 4.574 4.470 -0.001 0.000 0.231 118 S C 0.483 175.090 174.600 0.011 0.000 1.005 118 S CA 0.021 58.213 58.200 -0.014 0.000 0.949 118 S CB 0.017 63.205 63.200 -0.020 0.000 0.774 118 S HN 0.622 nan 8.310 nan 0.000 0.510 119 V N -0.137 119.772 119.914 -0.009 0.000 3.188 119 V HA 0.595 4.714 4.120 -0.001 0.000 0.305 119 V C -1.787 174.295 176.094 -0.020 0.000 1.232 119 V CA -1.523 60.794 62.300 0.028 0.000 1.043 119 V CB 1.988 33.822 31.823 0.017 0.000 1.068 119 V HN 0.338 nan 8.190 nan 0.000 0.439 120 F N 7.164 127.051 119.950 -0.106 0.000 2.472 120 F HA 0.533 5.059 4.527 -0.001 0.000 0.364 120 F C -1.666 174.017 175.800 -0.196 0.000 1.090 120 F CA -1.942 55.913 58.000 -0.241 0.000 1.188 120 F CB 0.912 39.714 39.000 -0.330 0.000 1.105 120 F HN 0.387 nan 8.300 nan 0.000 0.536 121 P HA -0.112 nan 4.420 nan 0.000 0.260 121 P C -0.113 177.104 177.300 -0.140 0.000 1.185 121 P CA 0.196 63.090 63.100 -0.344 0.000 0.763 121 P CB 1.123 32.505 31.700 -0.530 0.000 0.776 122 Q N 4.545 124.285 119.800 -0.100 0.000 2.124 122 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 122 Q C 2.214 178.156 176.000 -0.097 0.000 0.977 122 Q CA 2.550 58.318 55.803 -0.059 0.000 0.850 122 Q CB -1.179 27.506 28.738 -0.088 0.000 0.901 122 Q HN 0.619 nan 8.270 nan 0.000 0.429 123 G N 0.714 109.401 108.800 -0.188 0.000 2.422 123 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 123 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 123 G C 1.415 176.218 174.900 -0.162 0.000 1.146 123 G CA 0.715 45.696 45.100 -0.198 0.000 0.769 123 G HN 0.397 nan 8.290 nan 0.000 0.547 124 L N 0.186 121.286 121.223 -0.205 0.000 2.027 124 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 124 L C 2.871 179.790 176.870 0.082 0.000 1.074 124 L CA 1.845 56.598 54.840 -0.146 0.000 0.745 124 L CB -0.335 41.519 42.059 -0.342 0.000 0.898 124 L HN 0.301 nan 8.230 nan 0.000 0.433 125 K N -0.358 120.156 120.400 0.191 0.000 2.044 125 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 125 K C 2.120 178.739 176.600 0.031 0.000 1.049 125 K CA 1.672 58.047 56.287 0.146 0.000 0.927 125 K CB -0.026 32.529 32.500 0.092 0.000 0.713 125 K HN 0.184 nan 8.250 nan 0.000 0.443 126 M N 0.716 120.315 119.600 -0.002 0.000 2.117 126 M HA -0.154 4.326 4.480 -0.001 0.000 0.262 126 M C 2.295 178.584 176.300 -0.018 0.000 1.065 126 M CA 1.076 56.361 55.300 -0.024 0.000 1.114 126 M CB -0.997 31.576 32.600 -0.045 0.000 1.361 126 M HN 0.272 nan 8.290 nan 0.000 0.408 127 L N 0.639 121.854 121.223 -0.013 0.000 2.046 127 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 127 L C 2.165 179.043 176.870 0.014 0.000 1.077 127 L CA 1.717 56.556 54.840 -0.001 0.000 0.747 127 L CB -0.869 41.192 42.059 0.005 0.000 0.896 127 L HN 0.238 nan 8.230 nan 0.000 0.432 128 L N -0.965 120.279 121.223 0.036 0.000 2.141 128 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 128 L C 2.124 178.976 176.870 -0.029 0.000 1.094 128 L CA 1.132 55.981 54.840 0.016 0.000 0.763 128 L CB -0.459 41.638 42.059 0.064 0.000 0.908 128 L HN 0.354 nan 8.230 nan 0.000 0.437 129 E N -0.455 119.731 120.200 -0.024 0.000 2.474 129 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 129 E C 0.379 176.961 176.600 -0.029 0.000 1.041 129 E CA -0.227 56.152 56.400 -0.035 0.000 0.874 129 E CB 0.087 29.764 29.700 -0.038 0.000 0.914 129 E HN 0.416 nan 8.360 nan 0.000 0.498 130 N N 1.775 120.460 118.700 -0.025 0.000 2.416 130 N HA -0.013 4.727 4.740 -0.001 0.000 0.265 130 N C 0.710 176.202 175.510 -0.030 0.000 1.195 130 N CA -0.093 52.942 53.050 -0.025 0.000 0.943 130 N CB 0.473 38.948 38.487 -0.021 0.000 1.115 130 N HN -0.054 nan 8.380 nan 0.000 0.481 131 K N 2.440 122.821 120.400 -0.032 0.000 2.362 131 K HA -0.093 4.227 4.320 -0.001 0.000 0.200 131 K C 1.430 178.006 176.600 -0.040 0.000 1.046 131 K CA 0.738 57.001 56.287 -0.041 0.000 0.952 131 K CB 0.147 32.623 32.500 -0.040 0.000 0.753 131 K HN 0.560 nan 8.250 nan 0.000 0.466 132 A N 0.939 123.742 122.820 -0.029 0.000 2.206 132 A HA 0.046 4.365 4.320 -0.001 0.000 0.211 132 A C 0.638 178.208 177.584 -0.023 0.000 1.158 132 A CA 0.362 52.385 52.037 -0.023 0.000 0.761 132 A CB 0.339 19.330 19.000 -0.015 0.000 0.801 132 A HN 0.006 nan 8.150 nan 0.000 0.473 133 V N 0.667 120.565 119.914 -0.028 0.000 2.409 133 V HA 0.270 4.390 4.120 -0.001 0.000 0.291 133 V C -0.098 175.967 176.094 -0.048 0.000 1.020 133 V CA -0.872 61.413 62.300 -0.025 0.000 0.848 133 V CB 1.573 33.390 31.823 -0.009 0.000 0.990 133 V HN 0.394 nan 8.190 nan 0.000 0.430 134 K N 3.648 124.004 120.400 -0.073 0.000 2.172 134 K HA 0.528 4.847 4.320 -0.001 0.000 0.276 134 K C -0.718 175.813 176.600 -0.115 0.000 1.013 134 K CA -0.666 55.546 56.287 -0.124 0.000 0.913 134 K CB 0.742 33.121 32.500 -0.200 0.000 1.055 134 K HN 0.490 nan 8.250 nan 0.000 0.461 135 K N 2.152 122.492 120.400 -0.101 0.000 2.307 135 K HA 0.422 4.741 4.320 -0.001 0.000 0.263 135 K C -1.128 175.444 176.600 -0.047 0.000 0.973 135 K CA -0.438 55.812 56.287 -0.062 0.000 0.846 135 K CB 2.105 34.498 32.500 -0.179 0.000 1.100 135 K HN 0.589 nan 8.250 nan 0.000 0.438 136 A N 1.888 124.705 122.820 -0.004 0.000 2.330 136 A HA 0.910 5.230 4.320 -0.001 0.000 0.327 136 A C -0.090 177.579 177.584 0.141 0.000 1.155 136 A CA -0.164 51.886 52.037 0.021 0.000 0.803 136 A CB 1.117 20.073 19.000 -0.074 0.000 1.208 136 A HN 0.708 nan 8.150 nan 0.000 0.477 137 G N -0.643 108.247 108.800 0.150 0.000 2.441 137 G HA2 0.525 4.485 3.960 -0.001 0.000 0.294 137 G HA3 0.525 4.485 3.960 -0.001 0.000 0.294 137 G C -1.884 173.105 174.900 0.149 0.000 1.393 137 G CA -0.354 44.848 45.100 0.171 0.000 0.796 137 G HN 1.064 nan 8.290 nan 0.000 0.494 138 V N 0.666 120.664 119.914 0.139 0.000 2.448 138 V HA 0.666 4.786 4.120 -0.001 0.000 0.295 138 V C 1.146 177.328 176.094 0.147 0.000 1.025 138 V CA 0.958 63.340 62.300 0.137 0.000 0.859 138 V CB 0.797 32.694 31.823 0.124 0.000 0.988 138 V HN 2.448 nan 8.190 nan 0.000 0.431 139 G N 4.147 113.038 108.800 0.152 0.000 2.137 139 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.237 139 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.237 139 G C 0.698 175.684 174.900 0.143 0.000 1.002 139 G CA 0.460 45.653 45.100 0.154 0.000 0.702 139 G HN 0.745 nan 8.290 nan 0.000 0.515 140 I N -0.065 120.580 120.570 0.125 0.000 2.676 140 I HA 0.011 4.180 4.170 -0.001 0.000 0.259 140 I C 2.358 178.353 176.117 -0.203 0.000 1.194 140 I CA 1.962 63.286 61.300 0.040 0.000 1.473 140 I CB 0.029 38.073 38.000 0.074 0.000 1.096 140 I HN 0.514 nan 8.210 nan 0.000 0.443 141 E N 0.523 120.655 120.200 -0.113 0.000 2.072 141 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 141 E C 2.178 178.672 176.600 -0.177 0.000 0.985 141 E CA 1.266 57.505 56.400 -0.268 0.000 0.801 141 E CB -0.346 29.413 29.700 0.098 0.000 0.750 141 E HN 0.528 nan 8.360 nan 0.000 0.452 142 G N 0.838 109.678 108.800 0.067 0.000 2.442 142 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 142 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 142 G C 1.234 176.179 174.900 0.075 0.000 1.141 142 G CA 1.041 46.240 45.100 0.164 0.000 0.763 142 G HN 0.266 nan 8.290 nan 0.000 0.554 143 D N -0.070 120.355 120.400 0.042 0.000 2.117 143 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 143 D C 2.357 178.602 176.300 -0.091 0.000 0.982 143 D CA 0.984 55.036 54.000 0.087 0.000 0.828 143 D CB -0.340 40.621 40.800 0.269 0.000 0.967 143 D HN 0.466 nan 8.370 nan 0.000 0.464 144 Q N -0.113 119.459 119.800 -0.380 0.000 2.045 144 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 144 Q C 2.125 177.833 176.000 -0.487 0.000 0.991 144 Q CA 1.689 57.108 55.803 -0.641 0.000 0.851 144 Q CB -0.299 27.713 28.738 -1.210 0.000 0.911 144 Q HN 0.407 nan 8.270 nan 0.000 0.418 145 W N 0.700 121.913 121.300 -0.145 0.000 2.388 145 W HA -0.083 4.576 4.660 -0.001 0.000 0.294 145 W C 2.507 178.958 176.519 -0.115 0.000 1.212 145 W CA 0.880 58.160 57.345 -0.108 0.000 1.271 145 W CB -0.007 29.401 29.460 -0.087 0.000 1.126 145 W HN 0.191 nan 8.180 nan 0.000 0.535 146 K N 0.334 120.766 120.400 0.053 0.000 2.103 146 K HA -0.173 4.146 4.320 -0.001 0.000 0.204 146 K C 1.981 178.546 176.600 -0.060 0.000 1.052 146 K CA 0.968 57.213 56.287 -0.071 0.000 0.945 146 K CB -0.340 32.025 32.500 -0.225 0.000 0.722 146 K HN 0.027 nan 8.250 nan 0.000 0.443 147 L N 1.226 122.445 121.223 -0.007 0.000 2.056 147 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 147 L C 2.038 178.904 176.870 -0.006 0.000 1.078 147 L CA 1.275 56.149 54.840 0.057 0.000 0.749 147 L CB -0.620 41.475 42.059 0.060 0.000 0.901 147 L HN 0.263 nan 8.230 nan 0.000 0.433 148 L N -0.537 120.663 121.223 -0.037 0.000 2.017 148 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 148 L C 2.705 179.562 176.870 -0.022 0.000 1.073 148 L CA 1.854 56.680 54.840 -0.022 0.000 0.745 148 L CB -0.708 41.371 42.059 0.033 0.000 0.894 148 L HN 0.258 nan 8.230 nan 0.000 0.432 149 R N -0.022 120.466 120.500 -0.019 0.000 2.081 149 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 149 R C 1.839 178.046 176.300 -0.155 0.000 1.131 149 R CA 2.000 58.062 56.100 -0.062 0.000 0.960 149 R CB -0.791 29.474 30.300 -0.058 0.000 0.856 149 R HN 0.447 nan 8.270 nan 0.000 0.436 150 D N -1.150 119.102 120.400 -0.248 0.000 2.162 150 D HA -0.053 4.587 4.640 -0.001 0.000 0.203 150 D C 0.716 176.565 176.300 -0.752 0.000 0.967 150 D CA 1.322 54.998 54.000 -0.540 0.000 0.840 150 D CB 0.114 40.492 40.800 -0.703 0.000 0.972 150 D HN 0.336 nan 8.370 nan 0.000 0.482 151 F N -0.854 119.034 119.950 -0.103 0.000 2.838 151 F HA 0.150 4.677 4.527 -0.001 0.000 0.329 151 F C 0.050 175.724 175.800 -0.211 0.000 1.116 151 F CA -0.564 57.328 58.000 -0.181 0.000 1.155 151 F CB 0.629 39.384 39.000 -0.409 0.000 1.106 151 F HN -0.286 nan 8.300 nan 0.000 0.538 152 D N 1.742 122.125 120.400 -0.029 0.000 2.772 152 D HA -0.179 4.461 4.640 -0.001 0.000 0.233 152 D C -0.596 175.656 176.300 -0.081 0.000 1.143 152 D CA 0.422 54.397 54.000 -0.041 0.000 0.700 152 D CB -0.648 40.137 40.800 -0.025 0.000 1.076 152 D HN -0.026 nan 8.370 nan 0.000 0.430 153 I N 0.646 121.144 120.570 -0.119 0.000 2.392 153 I HA 0.270 4.439 4.170 -0.001 0.000 0.295 153 I C 0.732 176.772 176.117 -0.129 0.000 0.985 153 I CA -0.445 60.750 61.300 -0.175 0.000 1.221 153 I CB 1.664 39.474 38.000 -0.317 0.000 1.366 153 I HN -0.011 nan 8.210 nan 0.000 0.467 154 K N 5.594 125.926 120.400 -0.113 0.000 2.419 154 K HA 0.323 4.642 4.320 -0.001 0.000 0.244 154 K C -0.528 176.002 176.600 -0.117 0.000 1.045 154 K CA -0.859 55.358 56.287 -0.117 0.000 1.004 154 K CB 1.165 33.620 32.500 -0.076 0.000 1.376 154 K HN 0.305 nan 8.250 nan 0.000 0.460 155 L N 2.910 124.028 121.223 -0.175 0.000 2.628 155 L HA -0.018 4.322 4.340 -0.001 0.000 0.274 155 L C -0.422 176.440 176.870 -0.013 0.000 1.209 155 L CA 0.937 55.678 54.840 -0.164 0.000 0.930 155 L CB -0.055 41.790 42.059 -0.357 0.000 1.183 155 L HN 0.292 nan 8.230 nan 0.000 0.492 156 K N 3.946 124.354 120.400 0.013 0.000 2.259 156 K HA 0.366 4.686 4.320 -0.001 0.000 0.249 156 K C 0.057 176.665 176.600 0.013 0.000 0.942 156 K CA -0.365 55.944 56.287 0.037 0.000 0.816 156 K CB 1.144 33.633 32.500 -0.018 0.000 1.155 156 K HN 0.648 nan 8.250 nan 0.000 0.428 157 N N 2.285 120.934 118.700 -0.086 0.000 2.727 157 N HA -0.221 4.518 4.740 -0.001 0.000 0.251 157 N C -1.185 174.232 175.510 -0.155 0.000 1.040 157 N CA 0.056 53.002 53.050 -0.175 0.000 0.712 157 N CB -0.853 37.568 38.487 -0.111 0.000 0.912 157 N HN 0.388 nan 8.380 nan 0.000 0.545 158 F N -0.711 119.140 119.950 -0.165 0.000 2.432 158 F HA 0.751 5.278 4.527 -0.001 0.000 0.329 158 F C 0.243 175.971 175.800 -0.121 0.000 1.076 158 F CA -1.088 56.800 58.000 -0.188 0.000 1.018 158 F CB 1.077 39.928 39.000 -0.249 0.000 1.201 158 F HN -0.123 nan 8.300 nan 0.000 0.489 159 V N -0.177 119.758 119.914 0.034 0.000 2.577 159 V HA 0.538 4.658 4.120 -0.001 0.000 0.303 159 V C -0.860 175.312 176.094 0.130 0.000 1.042 159 V CA -0.872 61.436 62.300 0.014 0.000 0.872 159 V CB 1.298 33.113 31.823 -0.012 0.000 0.998 159 V HN 0.912 nan 8.190 nan 0.000 0.423 160 E N 4.394 124.684 120.200 0.150 0.000 2.129 160 E HA 0.309 4.659 4.350 -0.001 0.000 0.283 160 E C 0.587 177.262 176.600 0.127 0.000 1.080 160 E CA -0.501 55.997 56.400 0.162 0.000 0.867 160 E CB 1.171 30.976 29.700 0.175 0.000 1.056 160 E HN 0.638 nan 8.360 nan 0.000 0.404 161 L N 3.980 125.273 121.223 0.116 0.000 2.187 161 L HA -0.144 4.196 4.340 -0.001 0.000 0.213 161 L C 1.710 178.594 176.870 0.024 0.000 1.100 161 L CA 1.587 56.467 54.840 0.066 0.000 0.765 161 L CB -1.395 40.685 42.059 0.035 0.000 0.904 161 L HN 0.632 nan 8.230 nan 0.000 0.437 162 T N -0.615 114.002 114.554 0.104 0.000 2.720 162 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 162 T C 1.442 176.255 174.700 0.188 0.000 1.037 162 T CA 1.574 63.797 62.100 0.206 0.000 1.144 162 T CB -0.095 68.927 68.868 0.257 0.000 0.864 162 T HN 0.356 nan 8.240 nan 0.000 0.444 163 D N 0.571 121.049 120.400 0.129 0.000 2.162 163 D HA 0.007 4.647 4.640 -0.001 0.000 0.203 163 D C 2.277 178.615 176.300 0.063 0.000 0.967 163 D CA 0.545 54.606 54.000 0.102 0.000 0.840 163 D CB -0.329 40.522 40.800 0.084 0.000 0.972 163 D HN 0.238 nan 8.370 nan 0.000 0.482 164 V N 1.641 121.579 119.914 0.040 0.000 2.427 164 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 164 V C 2.559 178.619 176.094 -0.057 0.000 1.051 164 V CA 1.660 63.956 62.300 -0.007 0.000 1.048 164 V CB -0.736 31.086 31.823 -0.001 0.000 0.666 164 V HN 0.148 nan 8.190 nan 0.000 0.456 165 A N 0.518 123.281 122.820 -0.095 0.000 1.855 165 A HA -0.257 4.063 4.320 -0.001 0.000 0.215 165 A C 2.073 179.666 177.584 0.016 0.000 1.191 165 A CA 2.203 54.131 52.037 -0.182 0.000 0.613 165 A CB -0.909 17.742 19.000 -0.582 0.000 0.829 165 A HN 0.650 nan 8.150 nan 0.000 0.442 166 N N -0.657 118.138 118.700 0.158 0.000 2.094 166 N HA -0.234 4.506 4.740 -0.001 0.000 0.191 166 N C 1.857 177.427 175.510 0.100 0.000 1.023 166 N CA 1.619 54.792 53.050 0.205 0.000 0.857 166 N CB -0.108 38.496 38.487 0.196 0.000 1.013 166 N HN 0.455 nan 8.380 nan 0.000 0.426 167 K N 1.847 122.280 120.400 0.056 0.000 1.973 167 K HA -0.057 4.263 4.320 -0.001 0.000 0.210 167 K C 1.599 178.204 176.600 0.009 0.000 1.045 167 K CA 1.420 57.723 56.287 0.026 0.000 0.937 167 K CB 0.040 32.546 32.500 0.010 0.000 0.721 167 K HN -0.031 nan 8.250 nan 0.000 0.438 168 K N -0.118 120.271 120.400 -0.018 0.000 2.148 168 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 168 K C 1.531 178.127 176.600 -0.006 0.000 1.050 168 K CA 0.780 57.047 56.287 -0.034 0.000 0.942 168 K CB -0.027 32.421 32.500 -0.086 0.000 0.724 168 K HN 0.128 nan 8.250 nan 0.000 0.446 169 L N 1.078 122.314 121.223 0.022 0.000 2.592 169 L HA 0.099 4.439 4.340 -0.001 0.000 0.227 169 L C -0.095 176.828 176.870 0.087 0.000 1.127 169 L CA 0.620 55.503 54.840 0.071 0.000 0.884 169 L CB -0.693 41.436 42.059 0.117 0.000 1.065 169 L HN 0.113 nan 8.230 nan 0.000 0.457 170 K N -0.107 120.332 120.400 0.066 0.000 3.653 170 K HA -0.200 4.120 4.320 -0.001 0.000 0.275 170 K C -0.140 176.501 176.600 0.068 0.000 0.962 170 K CA 0.697 57.018 56.287 0.057 0.000 0.773 170 K CB -1.925 30.599 32.500 0.040 0.000 1.463 170 K HN 0.560 nan 8.250 nan 0.000 0.450 171 C N -3.358 115.996 119.300 0.091 0.000 3.316 171 C HA 0.719 5.178 4.460 -0.001 0.000 0.360 171 C C -0.086 174.946 174.990 0.069 0.000 1.560 171 C CA -0.777 58.287 59.018 0.076 0.000 1.229 171 C CB 2.289 30.093 27.740 0.106 0.000 1.823 171 C HN 0.328 nan 8.230 nan 0.000 0.440 172 T N 1.861 116.419 114.554 0.007 0.000 3.428 172 T HA 0.425 4.774 4.350 -0.001 0.000 0.301 172 T C -0.869 173.764 174.700 -0.111 0.000 1.323 172 T CA -0.011 62.082 62.100 -0.012 0.000 1.647 172 T CB -0.051 68.809 68.868 -0.014 0.000 0.871 172 T HN 0.720 nan 8.240 nan 0.000 0.627 173 E N 1.771 121.843 120.200 -0.213 0.000 2.235 173 E HA 0.452 4.801 4.350 -0.001 0.000 0.265 173 E C 0.187 176.532 176.600 -0.425 0.000 0.940 173 E CA -0.748 55.335 56.400 -0.529 0.000 0.819 173 E CB 1.541 30.479 29.700 -1.270 0.000 1.206 173 E HN 0.419 nan 8.360 nan 0.000 0.409 174 T N -1.439 112.897 114.554 -0.363 0.000 3.471 174 T HA 0.330 4.680 4.350 -0.001 0.000 0.355 174 T C -0.234 174.405 174.700 -0.102 0.000 1.775 174 T CA -0.810 61.209 62.100 -0.135 0.000 1.305 174 T CB -0.766 68.060 68.868 -0.070 0.000 1.171 174 T HN 0.241 nan 8.240 nan 0.000 0.776 175 W N 2.324 123.639 121.300 0.024 0.000 2.123 175 W HA 0.407 5.066 4.660 -0.001 0.000 0.351 175 W C 1.043 177.589 176.519 0.045 0.000 1.292 175 W CA -0.324 57.038 57.345 0.029 0.000 1.263 175 W CB 0.498 29.972 29.460 0.024 0.000 1.165 175 W HN 0.672 nan 8.180 nan 0.000 0.590 176 S N 0.980 116.887 115.700 0.345 0.000 2.671 176 S HA 0.382 4.852 4.470 -0.001 0.000 0.299 176 S C 0.027 174.749 174.600 0.203 0.000 1.116 176 S CA -0.888 57.441 58.200 0.215 0.000 0.912 176 S CB 1.564 64.859 63.200 0.159 0.000 1.130 176 S HN 0.493 nan 8.310 nan 0.000 0.501 177 L N 1.928 123.232 121.223 0.135 0.000 2.046 177 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 177 L C 2.156 179.081 176.870 0.092 0.000 1.077 177 L CA 2.033 56.929 54.840 0.094 0.000 0.747 177 L CB -1.232 40.868 42.059 0.067 0.000 0.896 177 L HN 0.956 nan 8.230 nan 0.000 0.432 178 N N -1.279 117.481 118.700 0.100 0.000 2.058 178 N HA -0.225 4.514 4.740 -0.001 0.000 0.191 178 N C 1.933 177.516 175.510 0.123 0.000 1.037 178 N CA 1.436 54.540 53.050 0.091 0.000 0.848 178 N CB -0.022 38.514 38.487 0.081 0.000 1.021 178 N HN 0.566 nan 8.380 nan 0.000 0.422 179 S N 0.588 116.403 115.700 0.191 0.000 2.399 179 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 179 S C 2.038 176.868 174.600 0.383 0.000 1.022 179 S CA 0.646 59.023 58.200 0.296 0.000 0.983 179 S CB -0.517 62.893 63.200 0.350 0.000 0.803 179 S HN 0.304 nan 8.310 nan 0.000 0.480 180 L N 0.716 122.089 121.223 0.249 0.000 2.109 180 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 180 L C 2.672 179.545 176.870 0.006 0.000 1.086 180 L CA 0.743 55.570 54.840 -0.023 0.000 0.760 180 L CB -0.406 41.541 42.059 -0.186 0.000 0.910 180 L HN 0.247 nan 8.230 nan 0.000 0.437 181 V N 0.018 119.952 119.914 0.033 0.000 2.343 181 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 181 V C 2.417 178.527 176.094 0.026 0.000 1.051 181 V CA 1.764 64.071 62.300 0.013 0.000 1.036 181 V CB -0.483 31.354 31.823 0.023 0.000 0.654 181 V HN 0.421 nan 8.190 nan 0.000 0.451 182 K N -0.671 119.765 120.400 0.060 0.000 2.002 182 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 182 K C 2.265 178.920 176.600 0.092 0.000 1.048 182 K CA 1.952 58.265 56.287 0.042 0.000 0.930 182 K CB -0.374 32.140 32.500 0.024 0.000 0.714 182 K HN 0.530 nan 8.250 nan 0.000 0.438 183 H N 0.656 119.784 119.070 0.096 0.000 2.353 183 H HA -0.030 4.525 4.556 -0.001 0.000 0.300 183 H C 1.672 177.017 175.328 0.028 0.000 1.090 183 H CA 1.638 57.762 56.048 0.128 0.000 1.327 183 H CB 0.066 29.974 29.762 0.244 0.000 1.383 183 H HN 0.039 nan 8.280 nan 0.000 0.508 184 L N -0.813 120.385 121.223 -0.041 0.000 2.354 184 L HA 0.087 4.427 4.340 -0.001 0.000 0.212 184 L C 1.456 178.269 176.870 -0.095 0.000 1.091 184 L CA 0.367 55.135 54.840 -0.120 0.000 0.828 184 L CB 0.284 42.279 42.059 -0.108 0.000 0.973 184 L HN 0.247 nan 8.230 nan 0.000 0.461 185 L N -1.240 119.947 121.223 -0.059 0.000 2.781 185 L HA 0.391 4.730 4.340 -0.001 0.000 0.245 185 L C 1.178 178.027 176.870 -0.035 0.000 1.118 185 L CA 0.360 55.174 54.840 -0.043 0.000 0.918 185 L CB 0.248 42.289 42.059 -0.029 0.000 1.246 185 L HN 0.283 nan 8.230 nan 0.000 0.526 186 G N 1.601 110.377 108.800 -0.040 0.000 2.198 186 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.257 186 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.257 186 G C -0.026 174.840 174.900 -0.055 0.000 1.042 186 G CA 0.388 45.460 45.100 -0.046 0.000 0.791 186 G HN 0.401 nan 8.290 nan 0.000 0.502 187 K N -0.915 119.456 120.400 -0.048 0.000 2.495 187 K HA 0.616 4.935 4.320 -0.001 0.000 0.268 187 K C -0.033 176.531 176.600 -0.060 0.000 1.008 187 K CA -0.945 55.305 56.287 -0.062 0.000 0.882 187 K CB 1.584 34.078 32.500 -0.010 0.000 1.443 187 K HN 0.413 nan 8.250 nan 0.000 0.447 188 Q N 0.704 120.450 119.800 -0.090 0.000 2.416 188 Q HA 0.567 4.906 4.340 -0.001 0.000 0.279 188 Q C -0.951 175.107 176.000 0.097 0.000 1.101 188 Q CA -1.025 54.755 55.803 -0.039 0.000 0.830 188 Q CB 1.328 29.989 28.738 -0.128 0.000 1.402 188 Q HN 0.379 nan 8.270 nan 0.000 0.445 189 L N 1.576 122.869 121.223 0.117 0.000 2.395 189 L HA 0.317 4.656 4.340 -0.001 0.000 0.269 189 L C 0.083 177.045 176.870 0.153 0.000 1.133 189 L CA -0.907 53.996 54.840 0.105 0.000 0.812 189 L CB 0.525 42.605 42.059 0.035 0.000 1.125 189 L HN 0.572 nan 8.230 nan 0.000 0.452 190 L N 3.171 124.323 121.223 -0.119 0.000 2.543 190 L HA -0.060 4.280 4.340 -0.001 0.000 0.285 190 L C 0.962 177.700 176.870 -0.221 0.000 1.236 190 L CA 0.606 55.159 54.840 -0.478 0.000 0.871 190 L CB 0.007 41.355 42.059 -1.186 0.000 1.121 190 L HN 0.716 nan 8.230 nan 0.000 0.501 191 K N 0.360 120.732 120.400 -0.046 0.000 2.619 191 K HA 0.169 4.489 4.320 -0.001 0.000 0.201 191 K C -0.264 176.432 176.600 0.160 0.000 1.090 191 K CA -0.542 55.817 56.287 0.120 0.000 1.063 191 K CB 0.463 33.051 32.500 0.146 0.000 0.810 191 K HN 0.362 nan 8.250 nan 0.000 0.506 192 D N 3.163 123.702 120.400 0.232 0.000 2.348 192 D HA -0.000 4.640 4.640 -0.001 0.000 0.259 192 D C 0.708 177.049 176.300 0.069 0.000 1.296 192 D CA 0.255 54.321 54.000 0.111 0.000 0.931 192 D CB 1.256 42.083 40.800 0.045 0.000 1.067 192 D HN 0.266 nan 8.370 nan 0.000 0.503 193 K N 2.060 122.492 120.400 0.053 0.000 2.127 193 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 193 K C 1.664 178.248 176.600 -0.027 0.000 1.047 193 K CA 1.647 57.956 56.287 0.036 0.000 0.927 193 K CB 0.041 32.563 32.500 0.037 0.000 0.716 193 K HN 0.392 nan 8.250 nan 0.000 0.450 194 S N -0.133 115.525 115.700 -0.070 0.000 2.547 194 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 194 S C 1.665 176.124 174.600 -0.236 0.000 0.980 194 S CA 0.590 58.715 58.200 -0.126 0.000 0.941 194 S CB -0.174 62.955 63.200 -0.117 0.000 0.763 194 S HN 0.237 nan 8.310 nan 0.000 0.532 195 I N 1.143 121.533 120.570 -0.299 0.000 2.899 195 I HA 0.213 4.383 4.170 -0.001 0.000 0.257 195 I C 2.688 178.602 176.117 -0.338 0.000 1.115 195 I CA 0.431 61.401 61.300 -0.550 0.000 1.451 195 I CB -1.068 36.256 38.000 -1.126 0.000 1.251 195 I HN 0.262 nan 8.210 nan 0.000 0.456 196 R N 0.192 120.671 120.500 -0.036 0.000 2.152 196 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 196 R C 1.159 177.630 176.300 0.285 0.000 1.117 196 R CA 1.125 57.394 56.100 0.280 0.000 0.981 196 R CB -0.102 30.357 30.300 0.265 0.000 0.870 196 R HN 0.333 nan 8.270 nan 0.000 0.451 197 C N 1.151 120.506 119.300 0.091 0.000 2.647 197 C HA 0.223 4.683 4.460 -0.001 0.000 0.296 197 C C 0.982 175.944 174.990 -0.048 0.000 1.403 197 C CA -0.864 58.200 59.018 0.078 0.000 1.781 197 C CB -1.112 26.662 27.740 0.056 0.000 2.464 197 C HN 0.383 nan 8.230 nan 0.000 0.559 198 S N 0.105 115.644 115.700 -0.268 0.000 2.641 198 S HA 0.103 4.573 4.470 -0.001 0.000 0.261 198 S C -0.092 174.250 174.600 -0.431 0.000 1.257 198 S CA -0.340 57.597 58.200 -0.439 0.000 0.983 198 S CB 0.312 63.094 63.200 -0.696 0.000 0.990 198 S HN 0.621 nan 8.310 nan 0.000 0.572 199 N N 0.122 118.625 118.700 -0.329 0.000 2.605 199 N HA 0.104 4.844 4.740 -0.001 0.000 0.258 199 N C -0.352 175.077 175.510 -0.134 0.000 1.156 199 N CA -0.492 52.477 53.050 -0.136 0.000 1.008 199 N CB -0.032 38.419 38.487 -0.060 0.000 1.354 199 N HN 0.706 nan 8.380 nan 0.000 0.509 200 W N 1.386 122.712 121.300 0.044 0.000 2.611 200 W HA -0.088 4.572 4.660 -0.000 0.000 0.251 200 W C 2.274 178.944 176.519 0.252 0.000 1.265 200 W CA 0.049 57.440 57.345 0.077 0.000 1.295 200 W CB 0.153 29.632 29.460 0.032 0.000 1.129 200 W HN 0.538 nan 8.180 nan 0.000 0.630 201 S N -0.816 115.125 115.700 0.402 0.000 2.575 201 S HA 0.085 4.554 4.470 -0.001 0.000 0.215 201 S C 0.829 175.598 174.600 0.282 0.000 0.966 201 S CA -0.165 58.260 58.200 0.376 0.000 0.911 201 S CB -0.011 63.345 63.200 0.259 0.000 0.780 201 S HN -0.106 nan 8.310 nan 0.000 0.514 202 K N 1.881 122.426 120.400 0.241 0.000 2.312 202 K HA 0.282 4.601 4.320 -0.001 0.000 0.287 202 K C -1.310 175.449 176.600 0.265 0.000 1.062 202 K CA -0.811 55.578 56.287 0.171 0.000 0.934 202 K CB 0.132 32.664 32.500 0.053 0.000 1.027 202 K HN 0.355 nan 8.250 nan 0.000 0.478 203 F N 7.245 127.246 119.950 0.085 0.000 2.404 203 F HA 0.458 4.985 4.527 0.000 0.000 0.339 203 F C -1.864 173.954 175.800 0.030 0.000 1.105 203 F CA -1.788 56.265 58.000 0.087 0.000 1.087 203 F CB 0.990 39.949 39.000 -0.070 0.000 1.143 203 F HN 0.459 nan 8.300 nan 0.000 0.491 204 P HA 0.252 nan 4.420 nan 0.000 0.283 204 P C -1.233 175.873 177.300 -0.323 0.000 1.271 204 P CA -0.598 61.907 63.100 -0.992 0.000 0.841 204 P CB 1.609 32.593 31.700 -1.193 0.000 1.122 205 L N 1.578 122.675 121.223 -0.209 0.000 2.485 205 L HA 0.141 4.480 4.340 -0.001 0.000 0.275 205 L C 1.522 178.191 176.870 -0.334 0.000 1.207 205 L CA 0.806 55.481 54.840 -0.276 0.000 0.855 205 L CB -0.338 41.480 42.059 -0.402 0.000 1.114 205 L HN 0.602 nan 8.230 nan 0.000 0.485 206 T N -0.498 113.881 114.554 -0.293 0.000 2.754 206 T HA 0.180 4.530 4.350 -0.001 0.000 0.286 206 T C 0.992 175.551 174.700 -0.235 0.000 0.997 206 T CA -0.653 61.295 62.100 -0.254 0.000 0.982 206 T CB 0.702 69.421 68.868 -0.247 0.000 1.027 206 T HN 0.534 nan 8.240 nan 0.000 0.529 207 E N 0.487 120.577 120.200 -0.183 0.000 2.150 207 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 207 E C 1.754 178.292 176.600 -0.104 0.000 0.985 207 E CA 0.981 57.297 56.400 -0.140 0.000 0.814 207 E CB -0.301 29.335 29.700 -0.107 0.000 0.752 207 E HN 0.640 nan 8.360 nan 0.000 0.466 208 D N 0.861 121.183 120.400 -0.130 0.000 2.117 208 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 208 D C 2.004 178.239 176.300 -0.109 0.000 0.982 208 D CA 0.814 54.749 54.000 -0.108 0.000 0.828 208 D CB -0.107 40.564 40.800 -0.216 0.000 0.967 208 D HN 0.266 nan 8.370 nan 0.000 0.464 209 Q N 0.507 120.173 119.800 -0.223 0.000 2.050 209 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 209 Q C 2.149 178.229 176.000 0.133 0.000 0.980 209 Q CA 1.103 56.803 55.803 -0.173 0.000 0.840 209 Q CB 0.035 28.516 28.738 -0.429 0.000 0.898 209 Q HN 0.255 nan 8.270 nan 0.000 0.424 210 K N 0.314 120.706 120.400 -0.013 0.000 2.032 210 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 210 K C 2.089 178.729 176.600 0.065 0.000 1.048 210 K CA 1.084 57.360 56.287 -0.018 0.000 0.927 210 K CB -0.264 32.156 32.500 -0.134 0.000 0.712 210 K HN 0.081 nan 8.250 nan 0.000 0.441 211 L N 0.385 121.665 121.223 0.095 0.000 1.994 211 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 211 L C 2.066 179.050 176.870 0.191 0.000 1.071 211 L CA 1.774 56.694 54.840 0.135 0.000 0.745 211 L CB -0.671 41.465 42.059 0.128 0.000 0.892 211 L HN 0.110 nan 8.230 nan 0.000 0.431 212 Y N -0.055 120.276 120.300 0.053 0.000 2.097 212 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 212 Y C 2.598 178.527 175.900 0.048 0.000 1.152 212 Y CA 1.711 59.861 58.100 0.082 0.000 1.136 212 Y CB -1.211 37.351 38.460 0.169 0.000 0.975 212 Y HN 0.325 nan 8.280 nan 0.000 0.498 213 A N -0.297 122.660 122.820 0.229 0.000 1.877 213 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 213 A C 2.448 179.979 177.584 -0.088 0.000 1.186 213 A CA 1.940 53.952 52.037 -0.041 0.000 0.620 213 A CB -1.291 17.650 19.000 -0.098 0.000 0.822 213 A HN 0.407 nan 8.150 nan 0.000 0.443 214 A N -1.028 121.757 122.820 -0.057 0.000 1.930 214 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 214 A C 2.254 179.746 177.584 -0.152 0.000 1.175 214 A CA 2.185 54.122 52.037 -0.167 0.000 0.627 214 A CB -1.200 17.711 19.000 -0.148 0.000 0.815 214 A HN 0.431 nan 8.150 nan 0.000 0.443 215 T N 0.281 114.833 114.554 -0.004 0.000 2.867 215 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 215 T C 1.355 176.103 174.700 0.080 0.000 1.057 215 T CA 1.412 63.572 62.100 0.101 0.000 1.136 215 T CB -0.344 68.583 68.868 0.098 0.000 0.874 215 T HN 0.445 nan 8.240 nan 0.000 0.466 216 D N 1.370 121.767 120.400 -0.006 0.000 2.144 216 D HA 0.022 4.662 4.640 -0.001 0.000 0.200 216 D C 2.334 178.622 176.300 -0.020 0.000 0.978 216 D CA 1.135 55.120 54.000 -0.025 0.000 0.833 216 D CB -0.338 40.410 40.800 -0.086 0.000 0.961 216 D HN 0.423 nan 8.370 nan 0.000 0.470 217 A N 0.111 122.897 122.820 -0.057 0.000 1.897 217 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 217 A C 2.164 179.771 177.584 0.038 0.000 1.181 217 A CA 0.984 52.996 52.037 -0.042 0.000 0.620 217 A CB -0.973 17.952 19.000 -0.126 0.000 0.821 217 A HN 0.298 nan 8.150 nan 0.000 0.443 218 Y N 1.031 121.249 120.300 -0.137 0.000 2.165 218 Y HA -0.146 4.403 4.550 -0.001 0.000 0.286 218 Y C 2.563 178.523 175.900 0.099 0.000 1.155 218 Y CA 1.149 59.209 58.100 -0.066 0.000 1.164 218 Y CB -0.676 37.703 38.460 -0.136 0.000 0.978 218 Y HN 0.305 nan 8.280 nan 0.000 0.513 219 A N 0.307 123.111 122.820 -0.027 0.000 1.883 219 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 219 A C 2.558 180.105 177.584 -0.063 0.000 1.186 219 A CA 1.959 53.935 52.037 -0.102 0.000 0.624 219 A CB -1.750 17.247 19.000 -0.004 0.000 0.822 219 A HN 0.601 nan 8.150 nan 0.000 0.444 220 G N -1.408 107.405 108.800 0.022 0.000 2.440 220 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 220 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 220 G C 1.500 176.456 174.900 0.093 0.000 1.154 220 G CA 1.180 46.319 45.100 0.066 0.000 0.767 220 G HN 0.524 nan 8.290 nan 0.000 0.552 221 F N 1.113 121.045 119.950 -0.031 0.000 2.075 221 F HA -0.042 4.485 4.527 -0.001 0.000 0.297 221 F C 2.462 178.248 175.800 -0.024 0.000 1.113 221 F CA 1.131 59.130 58.000 -0.003 0.000 1.218 221 F CB 0.017 39.020 39.000 0.004 0.000 0.984 221 F HN -0.006 nan 8.300 nan 0.000 0.472 222 I N 0.706 121.203 120.570 -0.122 0.000 2.226 222 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 222 I C 2.519 178.505 176.117 -0.218 0.000 1.100 222 I CA 1.495 62.651 61.300 -0.239 0.000 1.374 222 I CB -1.263 36.529 38.000 -0.347 0.000 1.057 222 I HN 0.260 nan 8.210 nan 0.000 0.413 223 I N -0.247 120.226 120.570 -0.162 0.000 2.163 223 I HA -0.378 3.792 4.170 -0.001 0.000 0.243 223 I C 2.705 178.731 176.117 -0.153 0.000 1.085 223 I CA 1.652 62.867 61.300 -0.143 0.000 1.347 223 I CB -0.551 37.385 38.000 -0.107 0.000 1.044 223 I HN 0.136 nan 8.210 nan 0.000 0.408 224 Y N 1.575 121.750 120.300 -0.209 0.000 2.145 224 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 224 Y C 2.831 178.584 175.900 -0.245 0.000 1.145 224 Y CA 1.749 59.729 58.100 -0.201 0.000 1.148 224 Y CB -0.281 38.072 38.460 -0.180 0.000 0.981 224 Y HN -0.031 nan 8.280 nan 0.000 0.507 225 R N 0.462 120.803 120.500 -0.265 0.000 2.083 225 R HA -0.217 4.123 4.340 -0.001 0.000 0.237 225 R C 1.925 178.067 176.300 -0.263 0.000 1.137 225 R CA 2.222 58.137 56.100 -0.308 0.000 0.951 225 R CB -0.591 29.453 30.300 -0.427 0.000 0.851 225 R HN 0.555 nan 8.270 nan 0.000 0.434 226 N N 0.109 118.670 118.700 -0.231 0.000 2.120 226 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 226 N C 1.955 177.343 175.510 -0.203 0.000 1.024 226 N CA 1.153 54.095 53.050 -0.181 0.000 0.852 226 N CB -0.062 38.336 38.487 -0.150 0.000 1.003 226 N HN 0.216 nan 8.380 nan 0.000 0.424 227 L N 1.130 122.193 121.223 -0.266 0.000 2.093 227 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 227 L C 2.665 179.354 176.870 -0.302 0.000 1.085 227 L CA 0.873 55.549 54.840 -0.273 0.000 0.755 227 L CB -0.360 41.512 42.059 -0.313 0.000 0.904 227 L HN 0.219 nan 8.230 nan 0.000 0.435 228 E N 0.857 120.799 120.200 -0.430 0.000 2.118 228 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 228 E C 2.106 178.587 176.600 -0.198 0.000 0.992 228 E CA 1.378 57.555 56.400 -0.371 0.000 0.804 228 E CB -0.092 29.340 29.700 -0.445 0.000 0.741 228 E HN 0.371 nan 8.360 nan 0.000 0.458 229 I N 1.130 121.601 120.570 -0.165 0.000 2.614 229 I HA -0.099 4.071 4.170 -0.001 0.000 0.258 229 I C 0.752 176.818 176.117 -0.086 0.000 1.189 229 I CA 0.400 61.638 61.300 -0.103 0.000 1.462 229 I CB -0.125 37.823 38.000 -0.086 0.000 1.092 229 I HN -0.007 nan 8.210 nan 0.000 0.442 230 L N 1.908 123.072 121.223 -0.099 0.000 2.499 230 L HA 0.107 4.447 4.340 -0.001 0.000 0.273 230 L C -0.091 176.744 176.870 -0.060 0.000 1.195 230 L CA 0.548 55.344 54.840 -0.074 0.000 0.882 230 L CB -0.045 41.968 42.059 -0.077 0.000 1.133 230 L HN 0.271 nan 8.230 nan 0.000 0.483 231 D N 0.000 120.375 120.400 -0.042 0.000 6.856 231 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 231 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 231 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683