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 1rj5_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWTYEGPHG QDHWPTSYPE cGGDAQSPIN IQTDSVIFDP DLPAVQPGYD DATA SEQUENCE QTEPLDLHNN GHTVQLSLPP XXXTLHLGGX XLPRKYTAAQ LHLHWGQRGL DATA SEQUENCE EGSEHHINSE ATAAELHVVH YDSQSYSSLS EAAQKPQGLA VLGILIEVET DATA SEQUENCE ENPAYDHILS RLHEIRYKDQ KTSVPPFSVR ELFPQQLQFF RYNGSLTTPP DATA SEQUENCE cYQSVLWTVF NRRAQISMGQ LEKLQTLSST EEXDPSEPLV QNYRVPQPLN DATA SEQUENCE QRTIFASF 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.162 175.328 -0.277 0.000 0.993 3 H CA 0.000 55.910 56.048 -0.229 0.000 1.023 3 H CB 0.000 29.599 29.762 -0.271 0.000 1.292 4 H N 2.448 121.251 119.070 -0.445 0.000 2.641 4 H HA 0.132 4.729 4.556 0.068 0.000 0.295 4 H C 0.439 175.653 175.328 -0.189 0.000 1.070 4 H CA -0.401 55.427 56.048 -0.367 0.000 1.257 4 H CB 0.777 30.253 29.762 -0.477 0.000 1.393 4 H HN 0.395 nan 8.280 nan 0.000 0.464 5 W N 3.849 125.158 121.300 0.014 0.000 2.150 5 W HA 0.355 5.049 4.660 0.057 0.000 0.341 5 W C -0.520 176.008 176.519 0.014 0.000 1.276 5 W CA -0.569 56.781 57.345 0.008 0.000 1.238 5 W CB 0.064 29.350 29.460 -0.289 0.000 1.128 5 W HN 0.441 nan 8.180 nan 0.000 0.581 6 T N -1.357 113.443 114.554 0.410 0.000 2.831 6 T HA 0.361 4.756 4.350 0.074 0.000 0.287 6 T C 0.209 175.163 174.700 0.423 0.000 1.070 6 T CA -0.634 61.603 62.100 0.230 0.000 1.010 6 T CB 1.752 70.746 68.868 0.209 0.000 1.264 6 T HN 0.444 nan 8.240 nan 0.000 0.532 7 Y N 0.093 120.589 120.300 0.326 0.000 2.201 7 Y HA 0.301 4.872 4.550 0.036 0.000 0.292 7 Y C 1.494 177.412 175.900 0.031 0.000 1.119 7 Y CA 0.506 58.740 58.100 0.224 0.000 1.127 7 Y CB 0.423 38.921 38.460 0.063 0.000 1.019 7 Y HN 0.444 nan 8.280 nan 0.000 0.514 8 E N -0.539 119.768 120.200 0.179 0.000 2.277 8 E HA 0.528 4.923 4.350 0.074 0.000 0.266 8 E C 0.135 176.780 176.600 0.074 0.000 0.901 8 E CA 0.226 56.666 56.400 0.068 0.000 0.782 8 E CB 1.814 31.523 29.700 0.016 0.000 1.228 8 E HN 0.322 nan 8.360 nan 0.000 0.424 9 G N 1.833 110.654 108.800 0.036 0.000 2.396 9 G HA2 -0.154 3.851 3.960 0.074 0.000 0.254 9 G HA3 -0.154 3.851 3.960 0.074 0.000 0.254 9 G C -2.149 172.696 174.900 -0.091 0.000 1.248 9 G CA -0.395 44.705 45.100 -0.001 0.000 1.033 9 G HN 0.419 nan 8.290 nan 0.000 0.502 10 P HA 0.041 nan 4.420 nan 0.000 0.218 10 P C 0.795 177.588 177.300 -0.846 0.000 1.148 10 P CA 1.485 64.246 63.100 -0.565 0.000 0.822 10 P CB -0.062 31.281 31.700 -0.595 0.000 0.784 11 H N -1.954 117.058 119.070 -0.097 0.000 2.475 11 H HA 0.362 4.950 4.556 0.053 0.000 0.276 11 H C 1.164 176.648 175.328 0.260 0.000 1.126 11 H CA -0.259 55.831 56.048 0.068 0.000 1.023 11 H CB -0.086 29.765 29.762 0.148 0.000 1.669 11 H HN 0.035 nan 8.280 nan 0.000 0.573 12 G N 0.838 109.766 108.800 0.213 0.000 2.683 12 G HA2 -0.031 3.974 3.960 0.074 0.000 0.260 12 G HA3 -0.031 3.974 3.960 0.074 0.000 0.260 12 G C 1.143 175.953 174.900 -0.150 0.000 1.238 12 G CA -0.326 44.871 45.100 0.163 0.000 0.934 12 G HN 0.393 nan 8.290 nan 0.000 0.534 13 Q N -0.816 118.561 119.800 -0.706 0.000 2.308 13 Q HA -0.161 4.223 4.340 0.074 0.000 0.209 13 Q C 1.054 176.495 176.000 -0.932 0.000 0.985 13 Q CA 1.742 56.414 55.803 -1.884 0.000 0.881 13 Q CB -0.115 27.727 28.738 -1.495 0.000 0.917 13 Q HN 0.500 nan 8.270 nan 0.000 0.443 14 D N 0.650 120.817 120.400 -0.388 0.000 2.219 14 D HA -0.109 4.576 4.640 0.074 0.000 0.205 14 D C 0.802 176.979 176.300 -0.205 0.000 0.970 14 D CA 1.144 55.003 54.000 -0.236 0.000 0.851 14 D CB -0.001 40.708 40.800 -0.151 0.000 0.943 14 D HN 0.555 nan 8.370 nan 0.000 0.488 15 H N -1.756 117.285 119.070 -0.048 0.000 2.586 15 H HA 0.082 4.688 4.556 0.082 0.000 0.273 15 H C 1.186 176.688 175.328 0.289 0.000 0.997 15 H CA -0.360 55.757 56.048 0.114 0.000 1.177 15 H CB -0.034 29.819 29.762 0.152 0.000 1.471 15 H HN 0.087 nan 8.280 nan 0.000 0.538 16 W N 1.224 122.618 121.300 0.156 0.000 2.321 16 W HA -0.058 4.630 4.660 0.046 0.000 0.306 16 W C -0.812 175.807 176.519 0.167 0.000 1.217 16 W CA 0.600 58.027 57.345 0.137 0.000 1.257 16 W CB -1.977 27.431 29.460 -0.086 0.000 1.145 16 W HN 0.275 nan 8.180 nan 0.000 0.509 17 P HA -0.153 nan 4.420 nan 0.000 0.217 17 P C 1.645 179.040 177.300 0.159 0.000 1.148 17 P CA 2.868 66.081 63.100 0.188 0.000 0.828 17 P CB -0.213 31.547 31.700 0.100 0.000 0.783 18 T N -0.816 113.842 114.554 0.173 0.000 2.652 18 T HA -0.126 4.268 4.350 0.074 0.000 0.267 18 T C 1.811 176.562 174.700 0.084 0.000 1.039 18 T CA 2.192 64.371 62.100 0.132 0.000 1.153 18 T CB -0.836 68.139 68.868 0.179 0.000 0.863 18 T HN 0.240 nan 8.240 nan 0.000 0.428 19 S N -0.365 115.392 115.700 0.096 0.000 2.503 19 S HA 0.140 4.655 4.470 0.074 0.000 0.217 19 S C -0.148 174.163 174.600 -0.483 0.000 0.999 19 S CA -0.193 57.902 58.200 -0.175 0.000 0.914 19 S CB -0.118 62.962 63.200 -0.201 0.000 0.782 19 S HN 0.532 nan 8.310 nan 0.000 0.520 20 Y N 0.956 121.269 120.300 0.022 0.000 2.535 20 Y HA 0.437 5.029 4.550 0.070 0.000 0.341 20 Y C -2.460 173.446 175.900 0.010 0.000 1.041 20 Y CA -2.526 55.554 58.100 -0.032 0.000 1.307 20 Y CB 1.070 39.435 38.460 -0.157 0.000 1.095 20 Y HN -0.030 nan 8.280 nan 0.000 0.534 21 P HA -0.220 nan 4.420 nan 0.000 0.216 21 P C 1.551 178.915 177.300 0.106 0.000 1.154 21 P CA 1.590 64.747 63.100 0.095 0.000 0.865 21 P CB 0.527 32.267 31.700 0.066 0.000 0.789 22 E N -1.090 119.182 120.200 0.120 0.000 2.209 22 E HA -0.184 4.211 4.350 0.074 0.000 0.196 22 E C 1.826 178.484 176.600 0.097 0.000 0.993 22 E CA 0.911 57.382 56.400 0.119 0.000 0.819 22 E CB -0.812 28.984 29.700 0.160 0.000 0.745 22 E HN 0.256 nan 8.360 nan 0.000 0.477 23 c N -0.142 118.518 118.600 0.101 0.000 2.422 23 c HA -0.057 4.557 4.570 0.074 0.000 0.286 23 c C 2.124 176.280 174.090 0.110 0.000 1.412 23 c CA 0.884 57.283 56.329 0.117 0.000 1.786 23 c CB -1.056 41.574 42.510 0.199 0.000 1.835 23 c HN 0.396 nan 8.230 nan 0.000 0.533 24 G N -0.183 108.673 108.800 0.093 0.000 3.523 24 G HA2 0.440 4.445 3.960 0.074 0.000 0.270 24 G HA3 0.440 4.445 3.960 0.074 0.000 0.270 24 G C 0.750 175.684 174.900 0.058 0.000 1.134 24 G CA 0.485 45.623 45.100 0.064 0.000 0.825 24 G HN 0.560 nan 8.290 nan 0.000 0.534 25 G N 0.563 109.406 108.800 0.071 0.000 2.716 25 G HA2 0.257 4.261 3.960 0.074 0.000 0.251 25 G HA3 0.257 4.261 3.960 0.074 0.000 0.251 25 G C 0.856 175.792 174.900 0.060 0.000 1.224 25 G CA 0.335 45.477 45.100 0.071 0.000 0.891 25 G HN 0.247 nan 8.290 nan 0.000 0.561 26 D N -1.142 119.294 120.400 0.060 0.000 2.333 26 D HA 0.085 4.769 4.640 0.074 0.000 0.208 26 D C 1.222 177.561 176.300 0.064 0.000 0.984 26 D CA 0.771 54.802 54.000 0.051 0.000 0.873 26 D CB 0.249 41.076 40.800 0.046 0.000 0.935 26 D HN 0.369 nan 8.370 nan 0.000 0.521 27 A N 1.141 124.015 122.820 0.090 0.000 3.201 27 A HA 0.218 4.582 4.320 0.074 0.000 0.312 27 A C 0.105 177.782 177.584 0.154 0.000 1.011 27 A CA -0.641 51.470 52.037 0.124 0.000 0.987 27 A CB 0.357 19.442 19.000 0.141 0.000 1.060 27 A HN -0.074 nan 8.150 nan 0.000 0.505 28 Q N 0.270 120.143 119.800 0.122 0.000 2.260 28 Q HA 0.606 4.991 4.340 0.074 0.000 0.238 28 Q C -0.229 175.856 176.000 0.140 0.000 0.948 28 Q CA 0.063 55.944 55.803 0.130 0.000 0.895 28 Q CB 1.601 30.390 28.738 0.085 0.000 1.218 28 Q HN 0.477 nan 8.270 nan 0.000 0.470 29 S N 1.489 117.278 115.700 0.149 0.000 2.638 29 S HA 0.662 5.176 4.470 0.074 0.000 0.302 29 S C -2.363 172.237 174.600 0.000 0.000 1.096 29 S CA -1.153 57.095 58.200 0.081 0.000 0.953 29 S CB 2.041 65.282 63.200 0.067 0.000 1.107 29 S HN 0.443 nan 8.310 nan 0.000 0.503 30 P HA 0.525 nan 4.420 nan 0.000 0.282 30 P C -0.911 176.350 177.300 -0.064 0.000 1.287 30 P CA -0.565 62.427 63.100 -0.180 0.000 0.792 30 P CB 0.416 31.838 31.700 -0.463 0.000 1.163 31 I N -4.002 116.564 120.570 -0.007 0.000 2.969 31 I HA 0.564 4.778 4.170 0.074 0.000 0.307 31 I C -0.808 175.178 176.117 -0.218 0.000 1.149 31 I CA -1.311 59.868 61.300 -0.202 0.000 1.008 31 I CB 2.185 39.942 38.000 -0.405 0.000 1.232 31 I HN 0.030 nan 8.210 nan 0.000 0.435 32 N N 4.265 122.828 118.700 -0.229 0.000 2.437 32 N HA 0.404 5.189 4.740 0.074 0.000 0.243 32 N C -0.953 174.421 175.510 -0.227 0.000 1.041 32 N CA -0.373 52.576 53.050 -0.168 0.000 0.940 32 N CB 0.432 38.862 38.487 -0.095 0.000 1.133 32 N HN 0.644 nan 8.380 nan 0.000 0.506 33 I N 2.445 122.844 120.570 -0.284 0.000 2.379 33 I HA 0.044 4.259 4.170 0.074 0.000 0.290 33 I C 0.394 176.317 176.117 -0.323 0.000 1.063 33 I CA -0.321 60.733 61.300 -0.411 0.000 1.351 33 I CB 0.582 38.174 38.000 -0.680 0.000 1.410 33 I HN 0.373 nan 8.210 nan 0.000 0.505 34 Q N 4.211 123.852 119.800 -0.265 0.000 2.421 34 Q HA 0.125 4.509 4.340 0.074 0.000 0.242 34 Q C 1.223 177.113 176.000 -0.183 0.000 1.024 34 Q CA -0.217 55.475 55.803 -0.185 0.000 0.891 34 Q CB 1.039 29.692 28.738 -0.141 0.000 1.222 34 Q HN 0.769 nan 8.270 nan 0.000 0.483 35 T N -0.346 114.115 114.554 -0.155 0.000 2.848 35 T HA -0.243 4.151 4.350 0.074 0.000 0.269 35 T C 1.221 175.870 174.700 -0.084 0.000 1.081 35 T CA 1.597 63.641 62.100 -0.093 0.000 1.125 35 T CB 0.032 68.895 68.868 -0.009 0.000 0.848 35 T HN 0.610 nan 8.240 nan 0.000 0.503 36 D N 1.136 121.484 120.400 -0.085 0.000 2.183 36 D HA -0.049 4.636 4.640 0.074 0.000 0.203 36 D C 1.748 177.998 176.300 -0.084 0.000 0.969 36 D CA 0.958 54.912 54.000 -0.077 0.000 0.842 36 D CB -0.003 40.758 40.800 -0.066 0.000 0.957 36 D HN 0.447 nan 8.370 nan 0.000 0.484 37 S N -0.149 115.489 115.700 -0.102 0.000 2.562 37 S HA 0.053 4.568 4.470 0.074 0.000 0.221 37 S C 0.846 175.372 174.600 -0.124 0.000 0.975 37 S CA -0.271 57.862 58.200 -0.111 0.000 0.918 37 S CB 0.794 63.919 63.200 -0.127 0.000 0.772 37 S HN 0.047 nan 8.310 nan 0.000 0.531 38 V N 4.210 124.058 119.914 -0.110 0.000 2.540 38 V HA 0.032 4.197 4.120 0.074 0.000 0.297 38 V C 0.093 176.148 176.094 -0.066 0.000 1.024 38 V CA 0.113 62.366 62.300 -0.078 0.000 1.105 38 V CB 0.030 31.856 31.823 0.005 0.000 0.938 38 V HN 0.333 nan 8.190 nan 0.000 0.482 39 I N 6.555 127.060 120.570 -0.107 0.000 2.322 39 I HA 0.182 4.396 4.170 0.074 0.000 0.292 39 I C 0.099 176.283 176.117 0.111 0.000 1.060 39 I CA -0.472 60.789 61.300 -0.065 0.000 1.309 39 I CB 0.290 38.137 38.000 -0.256 0.000 1.415 39 I HN 0.480 nan 8.210 nan 0.000 0.492 40 F N 6.959 126.888 119.950 -0.035 0.000 2.578 40 F HA 0.112 4.683 4.527 0.074 0.000 0.376 40 F C 0.418 176.260 175.800 0.069 0.000 1.085 40 F CA 0.039 58.026 58.000 -0.022 0.000 1.260 40 F CB 0.266 39.229 39.000 -0.062 0.000 1.095 40 F HN 0.446 nan 8.300 nan 0.000 0.573 41 D N 8.583 128.726 120.400 -0.428 0.000 2.378 41 D HA 0.255 4.940 4.640 0.074 0.000 0.265 41 D C -1.980 173.897 176.300 -0.704 0.000 1.229 41 D CA -1.888 51.849 54.000 -0.437 0.000 0.914 41 D CB 1.406 42.163 40.800 -0.073 0.000 1.140 41 D HN 0.289 nan 8.370 nan 0.000 0.516 42 P HA -0.040 nan 4.420 nan 0.000 0.228 42 P C 0.295 177.444 177.300 -0.253 0.000 1.151 42 P CA 0.552 63.287 63.100 -0.607 0.000 0.770 42 P CB 0.643 32.066 31.700 -0.463 0.000 0.786 43 D N -0.500 119.764 120.400 -0.227 0.000 2.339 43 D HA 0.122 4.807 4.640 0.074 0.000 0.217 43 D C 0.797 177.042 176.300 -0.092 0.000 1.050 43 D CA 0.012 53.937 54.000 -0.126 0.000 0.856 43 D CB 0.113 40.846 40.800 -0.112 0.000 0.922 43 D HN 0.265 nan 8.370 nan 0.000 0.518 44 L N 3.512 124.675 121.223 -0.101 0.000 2.418 44 L HA 0.165 4.549 4.340 0.074 0.000 0.274 44 L C -1.697 175.208 176.870 0.059 0.000 1.135 44 L CA -1.222 53.608 54.840 -0.018 0.000 0.870 44 L CB 0.543 42.591 42.059 -0.018 0.000 1.154 44 L HN -0.165 nan 8.230 nan 0.000 0.462 45 P HA 0.186 nan 4.420 nan 0.000 0.274 45 P C -0.788 176.628 177.300 0.192 0.000 1.237 45 P CA -0.612 62.547 63.100 0.099 0.000 0.793 45 P CB 1.029 32.763 31.700 0.056 0.000 0.977 46 A N 1.790 124.710 122.820 0.167 0.000 2.462 46 A HA 0.236 4.600 4.320 0.074 0.000 0.243 46 A C 0.278 177.923 177.584 0.102 0.000 1.076 46 A CA -0.444 51.725 52.037 0.221 0.000 0.773 46 A CB -0.207 18.888 19.000 0.158 0.000 1.010 46 A HN 0.375 nan 8.150 nan 0.000 0.493 47 V N 4.364 124.288 119.914 0.018 0.000 2.415 47 V HA 0.171 4.335 4.120 0.074 0.000 0.267 47 V C 0.407 176.488 176.094 -0.021 0.000 1.042 47 V CA 0.206 62.418 62.300 -0.146 0.000 1.000 47 V CB 0.084 31.682 31.823 -0.374 0.000 1.015 47 V HN 0.913 nan 8.190 nan 0.000 0.478 48 Q N 5.604 125.385 119.800 -0.032 0.000 2.363 48 Q HA 0.516 4.901 4.340 0.074 0.000 0.265 48 Q C -2.949 173.018 176.000 -0.054 0.000 1.032 48 Q CA -1.942 53.850 55.803 -0.018 0.000 0.746 48 Q CB 2.223 30.971 28.738 0.017 0.000 1.237 48 Q HN 0.359 nan 8.270 nan 0.000 0.475 49 P HA 0.035 nan 4.420 nan 0.000 0.333 49 P C 0.631 177.912 177.300 -0.031 0.000 1.343 49 P CA -0.233 62.630 63.100 -0.395 0.000 0.761 49 P CB 0.058 31.229 31.700 -0.882 0.000 1.701 50 G N -0.679 108.216 108.800 0.160 0.000 2.475 50 G HA2 -0.238 3.766 3.960 0.074 0.000 0.244 50 G HA3 -0.238 3.766 3.960 0.074 0.000 0.244 50 G C -0.105 174.877 174.900 0.136 0.000 0.678 50 G CA 0.575 45.736 45.100 0.101 0.000 1.723 50 G HN 0.366 nan 8.290 nan 0.000 0.558 51 Y N 0.034 120.290 120.300 -0.074 0.000 2.477 51 Y HA 0.064 4.658 4.550 0.073 0.000 0.303 51 Y C 1.812 177.593 175.900 -0.197 0.000 1.202 51 Y CA 0.063 58.086 58.100 -0.128 0.000 1.282 51 Y CB 0.390 38.781 38.460 -0.114 0.000 1.071 51 Y HN 0.561 nan 8.280 nan 0.000 0.510 52 D N -2.352 118.036 120.400 -0.019 0.000 2.407 52 D HA 0.033 4.718 4.640 0.074 0.000 0.208 52 D C 0.362 176.601 176.300 -0.101 0.000 1.083 52 D CA 0.272 54.227 54.000 -0.075 0.000 0.844 52 D CB 0.257 41.034 40.800 -0.038 0.000 0.967 52 D HN 0.086 nan 8.370 nan 0.000 0.506 53 Q N -0.256 119.481 119.800 -0.105 0.000 2.301 53 Q HA 0.395 4.780 4.340 0.074 0.000 0.267 53 Q C 0.136 176.037 176.000 -0.164 0.000 1.035 53 Q CA -0.325 55.409 55.803 -0.115 0.000 0.856 53 Q CB 2.268 30.957 28.738 -0.082 0.000 1.337 53 Q HN -0.112 nan 8.270 nan 0.000 0.450 54 T N 0.087 114.608 114.554 -0.056 0.000 3.000 54 T HA 0.090 4.485 4.350 0.074 0.000 0.248 54 T C -0.077 174.603 174.700 -0.034 0.000 1.034 54 T CA 0.236 62.311 62.100 -0.041 0.000 1.060 54 T CB 0.394 69.244 68.868 -0.030 0.000 0.983 54 T HN 0.352 nan 8.240 nan 0.000 0.482 55 E N 2.605 122.783 120.200 -0.036 0.000 2.373 55 E HA 0.162 4.557 4.350 0.074 0.000 0.267 55 E C -2.526 174.060 176.600 -0.024 0.000 1.032 55 E CA -1.729 54.655 56.400 -0.027 0.000 0.889 55 E CB 0.482 30.167 29.700 -0.025 0.000 0.984 55 E HN 0.174 nan 8.360 nan 0.000 0.425 56 P HA -0.058 nan 4.420 nan 0.000 0.265 56 P C -0.672 176.630 177.300 0.003 0.000 1.187 56 P CA 0.512 63.613 63.100 0.002 0.000 0.766 56 P CB 0.386 32.092 31.700 0.009 0.000 0.820 57 L N 2.252 123.486 121.223 0.017 0.000 2.357 57 L HA 0.349 4.733 4.340 0.074 0.000 0.273 57 L C 0.874 177.777 176.870 0.054 0.000 1.080 57 L CA -0.617 54.237 54.840 0.023 0.000 0.803 57 L CB 0.708 42.780 42.059 0.022 0.000 1.174 57 L HN 0.375 nan 8.230 nan 0.000 0.443 58 D N 2.976 123.413 120.400 0.062 0.000 2.277 58 D HA 0.241 4.925 4.640 0.074 0.000 0.249 58 D C -1.310 175.087 176.300 0.162 0.000 1.134 58 D CA -0.393 53.660 54.000 0.088 0.000 0.863 58 D CB 1.776 42.609 40.800 0.054 0.000 1.143 58 D HN 0.199 nan 8.370 nan 0.000 0.458 59 L N 6.925 128.246 121.223 0.163 0.000 2.342 59 L HA 0.315 4.700 4.340 0.074 0.000 0.276 59 L C -0.720 176.279 176.870 0.216 0.000 0.997 59 L CA -0.425 54.519 54.840 0.173 0.000 0.838 59 L CB 1.092 43.215 42.059 0.106 0.000 1.224 59 L HN 0.498 nan 8.230 nan 0.000 0.416 60 H N 1.852 120.958 119.070 0.061 0.000 2.869 60 H HA 0.561 5.162 4.556 0.075 0.000 0.342 60 H C -1.367 173.997 175.328 0.061 0.000 1.250 60 H CA -1.092 54.986 56.048 0.051 0.000 1.217 60 H CB 1.448 31.233 29.762 0.038 0.000 1.917 60 H HN 0.488 nan 8.280 nan 0.000 0.586 61 N N 0.034 118.792 118.700 0.098 0.000 2.417 61 N HA 0.160 4.944 4.740 0.074 0.000 0.274 61 N C -0.606 174.910 175.510 0.009 0.000 0.987 61 N CA -0.309 52.757 53.050 0.026 0.000 0.912 61 N CB 0.930 39.454 38.487 0.061 0.000 1.177 61 N HN 0.687 nan 8.380 nan 0.000 0.490 62 N N 1.635 120.295 118.700 -0.068 0.000 2.325 62 N HA 0.114 4.898 4.740 0.074 0.000 0.182 62 N C 0.799 176.105 175.510 -0.341 0.000 1.088 62 N CA 0.342 53.304 53.050 -0.147 0.000 0.879 62 N CB 0.486 38.901 38.487 -0.119 0.000 0.983 62 N HN 0.764 nan 8.380 nan 0.000 0.471 63 G N 0.754 109.435 108.800 -0.200 0.000 2.176 63 G HA2 -0.307 3.697 3.960 0.074 0.000 0.253 63 G HA3 -0.307 3.697 3.960 0.074 0.000 0.253 63 G C 0.482 175.293 174.900 -0.148 0.000 0.979 63 G CA 0.553 45.519 45.100 -0.224 0.000 0.641 63 G HN 0.562 nan 8.290 nan 0.000 0.530 64 H N -1.334 117.702 119.070 -0.056 0.000 2.927 64 H HA 0.458 5.051 4.556 0.061 0.000 0.255 64 H C 1.035 176.382 175.328 0.033 0.000 0.974 64 H CA 0.775 56.838 56.048 0.026 0.000 1.199 64 H CB 1.498 31.241 29.762 -0.033 0.000 1.447 64 H HN 0.457 nan 8.280 nan 0.000 0.467 65 T N -0.283 114.342 114.554 0.118 0.000 2.676 65 T HA 0.189 4.584 4.350 0.074 0.000 0.308 65 T C -1.987 172.812 174.700 0.166 0.000 1.740 65 T CA -0.604 61.562 62.100 0.110 0.000 0.982 65 T CB 1.054 69.938 68.868 0.028 0.000 1.724 65 T HN -0.050 nan 8.240 nan 0.000 0.497 66 V N 2.681 122.770 119.914 0.293 0.000 2.407 66 V HA 0.761 4.926 4.120 0.074 0.000 0.278 66 V C -0.434 175.719 176.094 0.098 0.000 1.037 66 V CA -0.061 62.328 62.300 0.148 0.000 0.900 66 V CB 1.085 32.999 31.823 0.151 0.000 0.983 66 V HN 0.946 nan 8.190 nan 0.000 0.459 67 Q N 4.895 124.651 119.800 -0.072 0.000 2.337 67 Q HA 0.566 4.951 4.340 0.074 0.000 0.270 67 Q C -1.653 174.368 176.000 0.035 0.000 1.043 67 Q CA -0.797 54.986 55.803 -0.034 0.000 0.794 67 Q CB 2.110 30.720 28.738 -0.213 0.000 1.281 67 Q HN 0.841 nan 8.270 nan 0.000 0.446 68 L N 2.143 123.449 121.223 0.138 0.000 2.334 68 L HA 0.576 4.961 4.340 0.074 0.000 0.275 68 L C -0.921 176.039 176.870 0.150 0.000 1.036 68 L CA 0.156 55.090 54.840 0.158 0.000 0.807 68 L CB 2.102 44.264 42.059 0.173 0.000 1.231 68 L HN 0.628 nan 8.230 nan 0.000 0.438 69 S N 4.287 120.065 115.700 0.130 0.000 2.617 69 S HA 0.750 5.265 4.470 0.074 0.000 0.283 69 S C -0.662 173.948 174.600 0.016 0.000 1.189 69 S CA -0.558 57.697 58.200 0.092 0.000 1.036 69 S CB 1.076 64.328 63.200 0.088 0.000 1.014 69 S HN 0.512 nan 8.310 nan 0.000 0.522 70 L N 2.314 123.530 121.223 -0.011 0.000 2.381 70 L HA 0.513 4.897 4.340 0.074 0.000 0.268 70 L C -2.567 174.255 176.870 -0.080 0.000 0.997 70 L CA -2.395 52.391 54.840 -0.090 0.000 0.818 70 L CB 1.772 43.747 42.059 -0.140 0.000 1.310 70 L HN 0.381 nan 8.230 nan 0.000 0.416 71 P HA 0.226 nan 4.420 nan 0.000 0.269 71 P C -2.542 174.709 177.300 -0.082 0.000 1.215 71 P CA -0.906 62.139 63.100 -0.091 0.000 0.780 71 P CB 0.009 31.634 31.700 -0.126 0.000 0.898 77 L N 3.078 124.049 121.223 -0.420 0.000 2.315 77 L HA 0.491 4.876 4.340 0.074 0.000 0.283 77 L C -0.380 176.431 176.870 -0.099 0.000 1.089 77 L CA -0.348 54.229 54.840 -0.439 0.000 0.833 77 L CB 0.138 41.776 42.059 -0.701 0.000 1.170 77 L HN 0.388 nan 8.230 nan 0.000 0.442 78 H N 3.611 122.762 119.070 0.136 0.000 2.505 78 H HA 0.337 4.938 4.556 0.074 0.000 0.338 78 H C -0.722 174.812 175.328 0.344 0.000 1.057 78 H CA -1.025 55.143 56.048 0.200 0.000 1.202 78 H CB 2.566 32.389 29.762 0.101 0.000 1.466 78 H HN 0.362 nan 8.280 nan 0.000 0.499 79 L N 3.335 124.826 121.223 0.446 0.000 2.265 79 L HA 0.476 4.861 4.340 0.074 0.000 0.288 79 L C 0.276 177.223 176.870 0.128 0.000 1.058 79 L CA 0.150 55.131 54.840 0.234 0.000 0.809 79 L CB 0.526 42.588 42.059 0.005 0.000 1.179 79 L HN 0.764 nan 8.230 nan 0.000 0.429 80 G N 2.478 111.322 108.800 0.073 0.000 2.509 80 G HA2 0.729 4.733 3.960 0.074 0.000 0.328 80 G HA3 0.729 4.733 3.960 0.074 0.000 0.328 80 G C -0.303 174.599 174.900 0.004 0.000 1.194 80 G CA -0.264 44.867 45.100 0.051 0.000 0.967 80 G HN 1.230 nan 8.290 nan 0.000 0.488 85 P HA -0.025 nan 4.420 nan 0.000 0.218 85 P C -0.279 177.045 177.300 0.040 0.000 1.148 85 P CA 1.400 64.538 63.100 0.064 0.000 0.822 85 P CB 0.234 31.975 31.700 0.068 0.000 0.784 86 R N -1.468 119.066 120.500 0.057 0.000 2.930 86 R HA 0.493 4.877 4.340 0.074 0.000 0.257 86 R C -0.324 175.865 176.300 -0.186 0.000 1.107 86 R CA -0.995 55.019 56.100 -0.144 0.000 0.999 86 R CB 1.199 31.296 30.300 -0.339 0.000 1.209 86 R HN -0.232 nan 8.270 nan 0.000 0.486 87 K N 1.338 121.577 120.400 -0.268 0.000 2.248 87 K HA 0.262 4.627 4.320 0.074 0.000 0.281 87 K C -1.185 175.219 176.600 -0.326 0.000 1.054 87 K CA -0.079 56.095 56.287 -0.188 0.000 0.903 87 K CB 0.692 33.091 32.500 -0.169 0.000 1.077 87 K HN 0.336 nan 8.250 nan 0.000 0.474 88 Y N 0.408 120.669 120.300 -0.066 0.000 2.457 88 Y HA 0.300 4.895 4.550 0.075 0.000 0.333 88 Y C 0.475 176.357 175.900 -0.030 0.000 1.119 88 Y CA -0.671 57.389 58.100 -0.065 0.000 1.143 88 Y CB 2.175 40.610 38.460 -0.042 0.000 1.230 88 Y HN 0.387 nan 8.280 nan 0.000 0.469 89 T N 2.238 116.768 114.554 -0.040 0.000 2.812 89 T HA 0.619 5.013 4.350 0.074 0.000 0.282 89 T C -0.280 174.371 174.700 -0.082 0.000 0.990 89 T CA -0.805 61.243 62.100 -0.087 0.000 0.960 89 T CB 0.883 69.504 68.868 -0.411 0.000 0.948 89 T HN 0.795 nan 8.240 nan 0.000 0.438 90 A N 2.219 125.026 122.820 -0.022 0.000 2.498 90 A HA 0.617 4.981 4.320 0.074 0.000 0.239 90 A C 1.135 178.635 177.584 -0.139 0.000 1.068 90 A CA 0.255 52.077 52.037 -0.358 0.000 0.766 90 A CB 0.021 18.776 19.000 -0.409 0.000 1.003 90 A HN 1.080 nan 8.150 nan 0.000 0.497 91 A N 1.521 124.294 122.820 -0.079 0.000 1.917 91 A HA 0.473 4.838 4.320 0.074 0.000 0.200 91 A C 0.559 178.181 177.584 0.064 0.000 1.671 91 A CA 1.042 53.134 52.037 0.091 0.000 1.034 91 A CB 0.075 19.228 19.000 0.256 0.000 1.057 91 A HN 1.133 nan 8.150 nan 0.000 0.507 92 Q N -1.484 118.355 119.800 0.065 0.000 2.626 92 Q HA 0.820 5.204 4.340 0.074 0.000 0.300 92 Q C -1.121 174.973 176.000 0.157 0.000 0.988 92 Q CA -0.691 55.188 55.803 0.126 0.000 0.761 92 Q CB 1.794 30.646 28.738 0.189 0.000 1.494 92 Q HN 0.621 nan 8.270 nan 0.000 0.439 93 L N 1.065 122.419 121.223 0.218 0.000 2.513 93 L HA 0.705 5.090 4.340 0.074 0.000 0.261 93 L C -1.747 175.293 176.870 0.283 0.000 0.945 93 L CA -0.379 54.592 54.840 0.218 0.000 0.848 93 L CB 2.175 44.341 42.059 0.178 0.000 1.334 93 L HN 1.059 nan 8.230 nan 0.000 0.407 94 H N 3.066 122.248 119.070 0.187 0.000 2.928 94 H HA 0.646 5.246 4.556 0.074 0.000 0.285 94 H C -1.881 173.520 175.328 0.122 0.000 1.438 94 H CA -0.958 55.169 56.048 0.130 0.000 1.176 94 H CB 1.830 31.636 29.762 0.073 0.000 1.864 94 H HN 0.629 nan 8.280 nan 0.000 0.567 95 L N 0.241 121.579 121.223 0.192 0.000 2.283 95 L HA 0.492 4.877 4.340 0.074 0.000 0.259 95 L C -0.648 176.160 176.870 -0.102 0.000 1.027 95 L CA -0.901 54.036 54.840 0.162 0.000 0.828 95 L CB 2.409 44.724 42.059 0.426 0.000 1.380 95 L HN 0.575 nan 8.230 nan 0.000 0.425 96 H N 0.033 119.263 119.070 0.267 0.000 2.771 96 H HA 0.445 5.043 4.556 0.069 0.000 0.361 96 H C -1.690 173.792 175.328 0.256 0.000 1.108 96 H CA -0.621 55.454 56.048 0.046 0.000 1.201 96 H CB 2.197 31.942 29.762 -0.028 0.000 1.681 96 H HN 0.679 nan 8.280 nan 0.000 0.534 97 W N 1.211 122.633 121.300 0.204 0.000 3.074 97 W HA 0.665 5.378 4.660 0.089 0.000 0.332 97 W C -0.677 175.988 176.519 0.244 0.000 1.253 97 W CA -1.392 56.047 57.345 0.158 0.000 1.180 97 W CB 0.419 29.932 29.460 0.088 0.000 1.445 97 W HN 0.712 nan 8.180 nan 0.000 0.573 98 G N 0.607 109.670 108.800 0.439 0.000 2.522 98 G HA2 0.494 4.498 3.960 0.074 0.000 0.304 98 G HA3 0.494 4.498 3.960 0.074 0.000 0.304 98 G C -0.490 174.621 174.900 0.351 0.000 1.210 98 G CA -1.031 44.313 45.100 0.407 0.000 0.960 98 G HN 0.798 nan 8.290 nan 0.000 0.497 99 Q N -0.367 119.575 119.800 0.237 0.000 2.535 99 Q HA 0.230 4.614 4.340 0.074 0.000 0.228 99 Q C -0.273 175.823 176.000 0.161 0.000 1.062 99 Q CA -0.275 55.640 55.803 0.187 0.000 0.967 99 Q CB 0.792 29.597 28.738 0.112 0.000 1.273 99 Q HN 0.438 nan 8.270 nan 0.000 0.554 100 R N 0.060 120.635 120.500 0.124 0.000 2.538 100 R HA 0.221 4.606 4.340 0.074 0.000 0.282 100 R C 0.547 176.885 176.300 0.063 0.000 1.009 100 R CA 0.758 56.906 56.100 0.080 0.000 1.063 100 R CB -0.323 30.012 30.300 0.058 0.000 0.945 100 R HN 1.026 nan 8.270 nan 0.000 0.414 101 G N 1.985 110.814 108.800 0.048 0.000 2.207 101 G HA2 -0.172 3.832 3.960 0.074 0.000 0.216 101 G HA3 -0.172 3.832 3.960 0.074 0.000 0.216 101 G C -0.168 174.756 174.900 0.040 0.000 1.053 101 G CA -0.393 44.729 45.100 0.037 0.000 0.764 101 G HN 0.511 nan 8.290 nan 0.000 0.495 102 L N -0.517 120.721 121.223 0.025 0.000 3.693 102 L HA 0.412 4.796 4.340 0.074 0.000 0.357 102 L C -0.025 176.838 176.870 -0.013 0.000 1.330 102 L CA -0.083 54.762 54.840 0.008 0.000 1.046 102 L CB 0.471 42.527 42.059 -0.005 0.000 1.407 102 L HN 0.300 nan 8.230 nan 0.000 0.614 103 E N -0.850 119.342 120.200 -0.015 0.000 2.279 103 E HA 0.668 5.063 4.350 0.074 0.000 0.252 103 E C 0.474 176.989 176.600 -0.143 0.000 0.894 103 E CA 0.121 56.468 56.400 -0.089 0.000 0.785 103 E CB 1.447 31.088 29.700 -0.098 0.000 1.237 103 E HN 0.159 nan 8.360 nan 0.000 0.418 104 G N 1.714 110.406 108.800 -0.179 0.000 3.314 104 G HA2 -0.032 3.973 3.960 0.074 0.000 0.230 104 G HA3 -0.032 3.973 3.960 0.074 0.000 0.230 104 G C 0.516 175.252 174.900 -0.274 0.000 1.058 104 G CA -0.121 44.864 45.100 -0.192 0.000 0.926 104 G HN 0.446 nan 8.290 nan 0.000 0.564 105 S N -0.236 115.332 115.700 -0.220 0.000 2.608 105 S HA 0.375 4.890 4.470 0.074 0.000 0.261 105 S C 0.697 175.167 174.600 -0.216 0.000 1.314 105 S CA -0.024 58.110 58.200 -0.110 0.000 0.992 105 S CB 2.058 65.261 63.200 0.005 0.000 0.935 105 S HN 0.207 nan 8.310 nan 0.000 0.564 106 E N -0.118 119.996 120.200 -0.143 0.000 2.162 106 E HA 0.068 4.462 4.350 0.074 0.000 0.193 106 E C -0.046 176.434 176.600 -0.200 0.000 0.953 106 E CA 0.305 56.583 56.400 -0.203 0.000 0.849 106 E CB 0.012 29.534 29.700 -0.297 0.000 0.810 106 E HN 0.754 nan 8.360 nan 0.000 0.470 107 H N -0.377 118.655 119.070 -0.064 0.000 2.511 107 H HA 0.250 4.852 4.556 0.078 0.000 0.346 107 H C -0.280 175.079 175.328 0.052 0.000 1.128 107 H CA -0.177 55.819 56.048 -0.088 0.000 1.342 107 H CB 0.926 30.657 29.762 -0.053 0.000 1.470 107 H HN 0.088 nan 8.280 nan 0.000 0.546 108 H N 1.607 120.685 119.070 0.014 0.000 2.710 108 H HA 0.366 4.965 4.556 0.073 0.000 0.361 108 H C -0.518 174.757 175.328 -0.089 0.000 1.175 108 H CA -1.086 54.934 56.048 -0.047 0.000 1.206 108 H CB 1.759 31.476 29.762 -0.075 0.000 1.750 108 H HN 0.278 nan 8.280 nan 0.000 0.553 109 I N 2.773 123.369 120.570 0.043 0.000 2.493 109 I HA 0.048 4.263 4.170 0.074 0.000 0.279 109 I C -0.282 175.807 176.117 -0.045 0.000 1.045 109 I CA -0.602 60.671 61.300 -0.045 0.000 1.106 109 I CB 0.691 38.699 38.000 0.013 0.000 1.216 109 I HN 0.769 nan 8.210 nan 0.000 0.459 110 N N 3.879 122.537 118.700 -0.070 0.000 2.756 110 N HA -0.196 4.589 4.740 0.074 0.000 0.248 110 N C 0.637 176.117 175.510 -0.050 0.000 1.062 110 N CA 1.095 54.110 53.050 -0.058 0.000 0.696 110 N CB -0.884 37.576 38.487 -0.045 0.000 0.946 110 N HN 0.691 nan 8.380 nan 0.000 0.548 111 S N -2.376 113.309 115.700 -0.025 0.000 2.981 111 S HA -0.248 4.267 4.470 0.074 0.000 0.274 111 S C 0.080 174.527 174.600 -0.256 0.000 1.297 111 S CA 1.442 59.617 58.200 -0.042 0.000 1.266 111 S CB -0.671 62.508 63.200 -0.035 0.000 1.542 111 S HN 0.674 nan 8.310 nan 0.000 0.674 112 E N 0.741 120.806 120.200 -0.225 0.000 2.156 112 E HA 0.640 5.035 4.350 0.074 0.000 0.279 112 E C -0.055 176.354 176.600 -0.318 0.000 0.965 112 E CA 0.014 56.254 56.400 -0.267 0.000 0.789 112 E CB 1.493 31.120 29.700 -0.122 0.000 1.098 112 E HN 0.422 nan 8.360 nan 0.000 0.397 113 A N 2.530 125.103 122.820 -0.412 0.000 2.306 113 A HA 0.605 4.969 4.320 0.074 0.000 0.330 113 A C 0.251 177.765 177.584 -0.116 0.000 1.146 113 A CA -0.604 51.291 52.037 -0.236 0.000 0.827 113 A CB 1.021 19.851 19.000 -0.283 0.000 1.178 113 A HN 0.642 nan 8.150 nan 0.000 0.490 114 T N -1.698 112.829 114.554 -0.045 0.000 2.893 114 T HA 0.593 4.987 4.350 0.074 0.000 0.279 114 T C 1.310 175.994 174.700 -0.027 0.000 0.991 114 T CA 0.070 62.157 62.100 -0.021 0.000 0.950 114 T CB 0.973 69.855 68.868 0.023 0.000 1.223 114 T HN 1.201 nan 8.240 nan 0.000 0.585 115 A N 0.247 123.064 122.820 -0.005 0.000 1.969 115 A HA 0.545 4.909 4.320 0.074 0.000 0.218 115 A C 1.287 178.908 177.584 0.063 0.000 1.169 115 A CA 1.124 53.170 52.037 0.015 0.000 0.635 115 A CB -1.038 17.965 19.000 0.006 0.000 0.810 115 A HN 1.569 nan 8.150 nan 0.000 0.445 116 A N -1.719 121.144 122.820 0.072 0.000 2.601 116 A HA 0.651 5.015 4.320 0.074 0.000 0.291 116 A C -1.004 176.662 177.584 0.137 0.000 1.075 116 A CA -0.312 51.812 52.037 0.145 0.000 0.671 116 A CB 0.799 19.908 19.000 0.182 0.000 1.277 116 A HN 0.221 nan 8.150 nan 0.000 0.417 117 E N 0.169 120.474 120.200 0.174 0.000 2.275 117 E HA 0.533 4.928 4.350 0.074 0.000 0.270 117 E C -1.950 174.737 176.600 0.144 0.000 0.882 117 E CA -0.683 55.810 56.400 0.154 0.000 0.758 117 E CB 1.808 31.557 29.700 0.082 0.000 1.195 117 E HN 0.723 nan 8.360 nan 0.000 0.419 118 L N 4.688 126.046 121.223 0.224 0.000 2.282 118 L HA 0.409 4.793 4.340 0.074 0.000 0.288 118 L C -1.493 175.567 176.870 0.317 0.000 1.033 118 L CA -0.108 54.880 54.840 0.246 0.000 0.807 118 L CB 0.950 43.232 42.059 0.373 0.000 1.209 118 L HN 0.612 nan 8.230 nan 0.000 0.423 119 H N 4.075 123.208 119.070 0.104 0.000 2.511 119 H HA 0.542 5.142 4.556 0.074 0.000 0.328 119 H C -1.002 174.319 175.328 -0.011 0.000 1.044 119 H CA -1.164 54.915 56.048 0.052 0.000 1.212 119 H CB 1.799 31.539 29.762 -0.037 0.000 1.428 119 H HN 0.433 nan 8.280 nan 0.000 0.483 120 V N 5.393 125.447 119.914 0.233 0.000 2.294 120 V HA 0.096 4.261 4.120 0.074 0.000 0.272 120 V C 0.058 176.270 176.094 0.196 0.000 1.027 120 V CA -0.734 61.706 62.300 0.233 0.000 0.823 120 V CB 0.976 33.032 31.823 0.388 0.000 1.030 120 V HN 0.478 nan 8.190 nan 0.000 0.457 121 V N 5.463 125.451 119.914 0.123 0.000 2.488 121 V HA 0.365 4.529 4.120 0.074 0.000 0.277 121 V C -0.003 176.118 176.094 0.044 0.000 1.046 121 V CA -0.214 62.153 62.300 0.112 0.000 0.986 121 V CB 0.391 32.311 31.823 0.162 0.000 0.989 121 V HN 0.883 nan 8.190 nan 0.000 0.475 122 H N 3.355 122.452 119.070 0.044 0.000 2.797 122 H HA 0.787 5.387 4.556 0.074 0.000 0.362 122 H C -0.764 174.702 175.328 0.230 0.000 1.183 122 H CA -0.666 55.446 56.048 0.106 0.000 1.197 122 H CB 1.719 31.513 29.762 0.055 0.000 1.835 122 H HN 0.705 nan 8.280 nan 0.000 0.567 123 Y N -1.934 118.590 120.300 0.372 0.000 2.534 123 Y HA 0.340 4.934 4.550 0.074 0.000 0.345 123 Y C -0.948 175.109 175.900 0.262 0.000 1.031 123 Y CA -1.540 56.741 58.100 0.303 0.000 1.022 123 Y CB 1.096 39.644 38.460 0.145 0.000 1.292 123 Y HN 0.499 nan 8.280 nan 0.000 0.459 124 D N 2.271 122.815 120.400 0.240 0.000 2.385 124 D HA 0.067 4.751 4.640 0.074 0.000 0.260 124 D C 0.700 177.069 176.300 0.115 0.000 1.326 124 D CA 0.631 54.532 54.000 -0.164 0.000 1.023 124 D CB 0.425 41.173 40.800 -0.087 0.000 1.083 124 D HN 0.670 nan 8.370 nan 0.000 0.517 125 S N 2.087 117.740 115.700 -0.078 0.000 2.593 125 S HA -0.096 4.418 4.470 0.074 0.000 0.217 125 S C 1.456 176.040 174.600 -0.026 0.000 0.966 125 S CA -0.010 58.230 58.200 0.066 0.000 0.914 125 S CB 0.157 63.313 63.200 -0.075 0.000 0.776 125 S HN 0.597 nan 8.310 nan 0.000 0.523 126 Q N 1.143 120.873 119.800 -0.117 0.000 2.339 126 Q HA 0.160 4.544 4.340 0.074 0.000 0.205 126 Q C 1.101 176.998 176.000 -0.173 0.000 0.925 126 Q CA 0.967 56.682 55.803 -0.146 0.000 0.898 126 Q CB 0.163 28.791 28.738 -0.184 0.000 1.013 126 Q HN 0.565 nan 8.270 nan 0.000 0.504 127 S N -0.862 114.701 115.700 -0.228 0.000 2.540 127 S HA 0.244 4.758 4.470 0.074 0.000 0.222 127 S C -0.913 173.164 174.600 -0.872 0.000 1.008 127 S CA -0.353 57.533 58.200 -0.523 0.000 0.939 127 S CB 0.415 63.233 63.200 -0.636 0.000 0.865 127 S HN 0.268 nan 8.310 nan 0.000 0.499 128 Y N 0.104 120.405 120.300 0.002 0.000 2.615 128 Y HA 0.386 4.981 4.550 0.076 0.000 0.341 128 Y C 1.354 177.285 175.900 0.051 0.000 1.089 128 Y CA -1.024 57.089 58.100 0.022 0.000 1.049 128 Y CB 1.002 39.479 38.460 0.029 0.000 1.296 128 Y HN 0.005 nan 8.280 nan 0.000 0.470 129 S N -0.058 115.748 115.700 0.175 0.000 2.335 129 S HA 0.024 4.539 4.470 0.074 0.000 0.217 129 S C 0.624 175.262 174.600 0.064 0.000 1.032 129 S CA 0.904 59.164 58.200 0.100 0.000 0.985 129 S CB -0.439 62.791 63.200 0.050 0.000 0.896 129 S HN 0.642 nan 8.310 nan 0.000 0.445 130 S N 0.367 116.033 115.700 -0.056 0.000 2.671 130 S HA 0.633 5.148 4.470 0.074 0.000 0.299 130 S C 0.469 174.723 174.600 -0.576 0.000 1.116 130 S CA -0.632 57.364 58.200 -0.339 0.000 0.912 130 S CB 1.369 64.442 63.200 -0.212 0.000 1.130 130 S HN 0.239 nan 8.310 nan 0.000 0.501 131 L N 1.939 122.565 121.223 -0.994 0.000 2.079 131 L HA -0.047 4.337 4.340 0.074 0.000 0.210 131 L C 2.353 179.080 176.870 -0.239 0.000 1.081 131 L CA 2.789 57.226 54.840 -0.673 0.000 0.752 131 L CB -1.550 40.235 42.059 -0.457 0.000 0.896 131 L HN 0.926 nan 8.230 nan 0.000 0.433 132 S N -1.398 114.189 115.700 -0.188 0.000 2.402 132 S HA -0.212 4.302 4.470 0.074 0.000 0.229 132 S C 1.892 176.425 174.600 -0.112 0.000 1.021 132 S CA 1.023 59.169 58.200 -0.090 0.000 0.974 132 S CB -0.642 62.524 63.200 -0.057 0.000 0.800 132 S HN 0.696 nan 8.310 nan 0.000 0.484 133 E N 1.817 121.935 120.200 -0.137 0.000 2.106 133 E HA -0.049 4.345 4.350 0.074 0.000 0.192 133 E C 2.002 178.433 176.600 -0.282 0.000 0.984 133 E CA 0.926 57.246 56.400 -0.133 0.000 0.806 133 E CB -0.331 29.349 29.700 -0.034 0.000 0.750 133 E HN 0.636 nan 8.360 nan 0.000 0.458 134 A N 0.762 123.396 122.820 -0.311 0.000 2.072 134 A HA 0.191 4.555 4.320 0.074 0.000 0.216 134 A C 2.284 179.716 177.584 -0.252 0.000 1.156 134 A CA 0.971 52.733 52.037 -0.458 0.000 0.701 134 A CB -0.354 18.521 19.000 -0.208 0.000 0.816 134 A HN 0.369 nan 8.150 nan 0.000 0.458 135 A N -0.440 122.298 122.820 -0.136 0.000 2.042 135 A HA -0.224 4.141 4.320 0.074 0.000 0.222 135 A C 1.759 179.247 177.584 -0.159 0.000 1.167 135 A CA 1.744 53.765 52.037 -0.027 0.000 0.649 135 A CB -0.349 18.707 19.000 0.094 0.000 0.809 135 A HN 0.641 nan 8.150 nan 0.000 0.457 136 Q N -0.994 118.596 119.800 -0.351 0.000 2.141 136 Q HA 0.171 4.556 4.340 0.074 0.000 0.248 136 Q C -0.850 174.973 176.000 -0.295 0.000 0.834 136 Q CA -0.237 55.276 55.803 -0.484 0.000 1.096 136 Q CB 0.771 29.095 28.738 -0.691 0.000 1.189 136 Q HN 0.239 nan 8.270 nan 0.000 0.471 137 K N 1.356 121.590 120.400 -0.275 0.000 2.207 137 K HA 0.441 4.806 4.320 0.074 0.000 0.255 137 K C -2.713 173.827 176.600 -0.101 0.000 0.941 137 K CA -2.500 53.646 56.287 -0.234 0.000 0.825 137 K CB 1.330 33.488 32.500 -0.571 0.000 1.119 137 K HN -0.161 nan 8.250 nan 0.000 0.430 138 P HA -0.001 nan 4.420 nan 0.000 0.262 138 P C -0.299 177.043 177.300 0.070 0.000 1.199 138 P CA 0.560 63.682 63.100 0.036 0.000 0.763 138 P CB 0.459 32.192 31.700 0.055 0.000 0.790 139 Q N 1.500 121.345 119.800 0.075 0.000 2.460 139 Q HA -0.186 4.199 4.340 0.074 0.000 0.248 139 Q C 1.479 177.597 176.000 0.196 0.000 0.847 139 Q CA 1.402 57.282 55.803 0.129 0.000 1.214 139 Q CB -2.474 26.356 28.738 0.153 0.000 1.523 139 Q HN 0.742 nan 8.270 nan 0.000 0.602 140 G N 0.067 108.917 108.800 0.083 0.000 2.418 140 G HA2 0.023 4.028 3.960 0.074 0.000 0.217 140 G HA3 0.023 4.028 3.960 0.074 0.000 0.217 140 G C 0.852 175.889 174.900 0.227 0.000 1.158 140 G CA 0.585 45.706 45.100 0.035 0.000 0.771 140 G HN 0.224 nan 8.290 nan 0.000 0.545 141 L N -0.136 121.181 121.223 0.157 0.000 2.334 141 L HA 0.726 5.111 4.340 0.074 0.000 0.270 141 L C -0.264 176.551 176.870 -0.092 0.000 1.018 141 L CA -0.991 53.926 54.840 0.127 0.000 0.811 141 L CB 2.165 44.236 42.059 0.020 0.000 1.271 141 L HN 0.093 nan 8.230 nan 0.000 0.443 142 A N 1.766 124.422 122.820 -0.273 0.000 2.446 142 A HA 0.691 5.056 4.320 0.074 0.000 0.282 142 A C -1.030 176.287 177.584 -0.445 0.000 1.102 142 A CA -0.397 51.252 52.037 -0.647 0.000 0.737 142 A CB 1.318 19.469 19.000 -1.415 0.000 1.212 142 A HN 0.333 nan 8.150 nan 0.000 0.434 143 V N 2.810 122.352 119.914 -0.621 0.000 2.769 143 V HA 0.551 4.716 4.120 0.074 0.000 0.312 143 V C -0.157 175.715 176.094 -0.370 0.000 1.058 143 V CA -0.619 61.355 62.300 -0.544 0.000 0.952 143 V CB 1.830 32.946 31.823 -1.178 0.000 1.019 143 V HN 0.766 nan 8.190 nan 0.000 0.445 144 L N 2.836 124.003 121.223 -0.093 0.000 2.305 144 L HA 0.702 5.087 4.340 0.074 0.000 0.284 144 L C 0.507 177.535 176.870 0.263 0.000 1.013 144 L CA -0.315 54.536 54.840 0.019 0.000 0.819 144 L CB 1.681 43.734 42.059 -0.010 0.000 1.227 144 L HN 0.816 nan 8.230 nan 0.000 0.417 145 G N 4.136 113.185 108.800 0.415 0.000 2.384 145 G HA2 0.628 4.633 3.960 0.074 0.000 0.316 145 G HA3 0.628 4.633 3.960 0.074 0.000 0.316 145 G C -0.924 174.278 174.900 0.503 0.000 1.160 145 G CA -0.285 45.187 45.100 0.620 0.000 0.936 145 G HN 0.319 nan 8.290 nan 0.000 0.455 146 I N 2.462 123.299 120.570 0.444 0.000 2.355 146 I HA 0.294 4.508 4.170 0.074 0.000 0.288 146 I C 0.218 176.525 176.117 0.318 0.000 0.999 146 I CA -0.497 61.023 61.300 0.367 0.000 1.163 146 I CB 1.712 39.901 38.000 0.315 0.000 1.316 146 I HN 0.277 nan 8.210 nan 0.000 0.454 147 L N 6.831 128.222 121.223 0.280 0.000 2.349 147 L HA 0.457 4.842 4.340 0.074 0.000 0.275 147 L C -0.320 176.640 176.870 0.150 0.000 1.115 147 L CA -0.244 54.721 54.840 0.209 0.000 0.820 147 L CB 0.625 42.801 42.059 0.196 0.000 1.135 147 L HN 0.419 nan 8.230 nan 0.000 0.445 148 I N 2.717 123.348 120.570 0.102 0.000 2.389 148 I HA 0.300 4.515 4.170 0.074 0.000 0.288 148 I C -0.174 175.944 176.117 0.002 0.000 0.999 148 I CA -0.422 60.895 61.300 0.028 0.000 1.129 148 I CB 1.728 39.716 38.000 -0.020 0.000 1.288 148 I HN 0.655 nan 8.210 nan 0.000 0.444 149 E N 4.191 124.382 120.200 -0.016 0.000 2.243 149 E HA 0.591 4.986 4.350 0.074 0.000 0.260 149 E C -1.013 175.559 176.600 -0.047 0.000 0.985 149 E CA -0.882 55.506 56.400 -0.019 0.000 0.858 149 E CB 2.578 32.276 29.700 -0.004 0.000 1.210 149 E HN 0.222 nan 8.360 nan 0.000 0.411 150 V N 1.777 121.668 119.914 -0.038 0.000 2.716 150 V HA 0.074 4.238 4.120 0.074 0.000 0.304 150 V C 0.548 176.620 176.094 -0.037 0.000 1.053 150 V CA -0.266 62.006 62.300 -0.046 0.000 0.984 150 V CB 1.540 33.342 31.823 -0.036 0.000 1.021 150 V HN 0.696 nan 8.190 nan 0.000 0.467 151 E N 0.492 120.679 120.200 -0.022 0.000 2.465 151 E HA 0.107 4.501 4.350 0.074 0.000 0.209 151 E C 0.740 177.327 176.600 -0.021 0.000 0.951 151 E CA 0.213 56.601 56.400 -0.020 0.000 0.997 151 E CB 0.916 30.607 29.700 -0.014 0.000 1.025 151 E HN 0.732 nan 8.360 nan 0.000 0.500 152 T N 0.067 114.608 114.554 -0.022 0.000 2.929 152 T HA 0.329 4.723 4.350 0.074 0.000 0.284 152 T C -0.285 174.398 174.700 -0.028 0.000 1.014 152 T CA -0.654 61.434 62.100 -0.021 0.000 1.051 152 T CB 1.954 70.814 68.868 -0.014 0.000 1.028 152 T HN -0.242 nan 8.240 nan 0.000 0.485 153 E N 2.685 122.868 120.200 -0.028 0.000 2.324 153 E HA 0.168 4.563 4.350 0.074 0.000 0.271 153 E C -0.223 176.360 176.600 -0.029 0.000 1.028 153 E CA -0.159 56.220 56.400 -0.035 0.000 0.890 153 E CB 0.347 30.026 29.700 -0.036 0.000 1.004 153 E HN 0.553 nan 8.360 nan 0.000 0.431 154 N N 6.717 125.400 118.700 -0.027 0.000 2.437 154 N HA 0.137 4.922 4.740 0.074 0.000 0.243 154 N C -1.955 173.557 175.510 0.005 0.000 1.041 154 N CA -2.040 51.017 53.050 0.011 0.000 0.940 154 N CB 1.158 39.667 38.487 0.037 0.000 1.133 154 N HN 0.374 nan 8.380 nan 0.000 0.506 155 P HA -0.138 nan 4.420 nan 0.000 0.217 155 P C 0.956 178.106 177.300 -0.249 0.000 1.150 155 P CA 0.938 63.953 63.100 -0.141 0.000 0.832 155 P CB 0.286 31.929 31.700 -0.095 0.000 0.787 156 A N -0.440 122.345 122.820 -0.058 0.000 1.908 156 A HA -0.214 4.150 4.320 0.074 0.000 0.218 156 A C 2.168 179.642 177.584 -0.184 0.000 1.181 156 A CA 1.549 53.572 52.037 -0.023 0.000 0.627 156 A CB -1.920 17.142 19.000 0.102 0.000 0.818 156 A HN 0.132 nan 8.150 nan 0.000 0.445 157 Y N 0.093 120.307 120.300 -0.143 0.000 2.457 157 Y HA -0.062 4.532 4.550 0.073 0.000 0.292 157 Y C 1.931 177.686 175.900 -0.241 0.000 1.125 157 Y CA 0.850 58.863 58.100 -0.146 0.000 1.254 157 Y CB -0.102 38.313 38.460 -0.076 0.000 1.012 157 Y HN 0.303 nan 8.280 nan 0.000 0.555 158 D N -0.797 119.484 120.400 -0.199 0.000 2.263 158 D HA -0.159 4.526 4.640 0.074 0.000 0.208 158 D C 1.385 177.494 176.300 -0.318 0.000 0.971 158 D CA 1.187 55.044 54.000 -0.239 0.000 0.867 158 D CB -0.292 40.364 40.800 -0.241 0.000 0.929 158 D HN 0.536 nan 8.370 nan 0.000 0.492 159 H N -0.678 118.146 119.070 -0.410 0.000 2.541 159 H HA 0.010 4.610 4.556 0.074 0.000 0.289 159 H C 1.759 176.776 175.328 -0.517 0.000 1.054 159 H CA 0.469 56.139 56.048 -0.631 0.000 1.250 159 H CB 0.398 29.292 29.762 -1.446 0.000 1.369 159 H HN 0.210 nan 8.280 nan 0.000 0.578 160 I N -1.019 119.385 120.570 -0.277 0.000 3.971 160 I HA -0.064 4.150 4.170 0.074 0.000 0.303 160 I C 1.325 177.365 176.117 -0.129 0.000 1.233 160 I CA 0.216 61.421 61.300 -0.157 0.000 1.346 160 I CB 0.402 38.343 38.000 -0.099 0.000 1.273 160 I HN 0.123 nan 8.210 nan 0.000 0.448 161 L N 0.204 121.353 121.223 -0.123 0.000 2.217 161 L HA -0.023 4.361 4.340 0.074 0.000 0.211 161 L C 2.083 178.867 176.870 -0.143 0.000 1.107 161 L CA 0.905 55.671 54.840 -0.123 0.000 0.783 161 L CB -0.453 41.551 42.059 -0.092 0.000 0.919 161 L HN 0.116 nan 8.230 nan 0.000 0.442 162 S N -0.350 115.262 115.700 -0.146 0.000 2.603 162 S HA 0.059 4.574 4.470 0.074 0.000 0.220 162 S C 1.480 175.931 174.600 -0.249 0.000 0.967 162 S CA 0.505 58.623 58.200 -0.136 0.000 0.920 162 S CB -0.023 63.121 63.200 -0.093 0.000 0.773 162 S HN 0.373 nan 8.310 nan 0.000 0.529 163 R N -0.246 120.076 120.500 -0.298 0.000 2.572 163 R HA 0.381 4.766 4.340 0.074 0.000 0.370 163 R C 0.977 177.045 176.300 -0.387 0.000 1.005 163 R CA -0.057 55.807 56.100 -0.393 0.000 1.146 163 R CB 0.140 30.337 30.300 -0.171 0.000 1.390 163 R HN 0.255 nan 8.270 nan 0.000 0.553 164 L N 0.502 121.528 121.223 -0.328 0.000 2.201 164 L HA -0.160 4.224 4.340 0.074 0.000 0.212 164 L C 2.030 178.822 176.870 -0.131 0.000 1.105 164 L CA 1.430 56.158 54.840 -0.187 0.000 0.775 164 L CB -0.364 41.604 42.059 -0.152 0.000 0.913 164 L HN 0.399 nan 8.230 nan 0.000 0.440 165 H N -1.435 117.625 119.070 -0.016 0.000 2.521 165 H HA -0.063 4.537 4.556 0.073 0.000 0.286 165 H C 1.646 176.990 175.328 0.028 0.000 1.034 165 H CA 0.753 56.800 56.048 -0.002 0.000 1.278 165 H CB -0.555 29.205 29.762 -0.004 0.000 1.386 165 H HN 0.384 nan 8.280 nan 0.000 0.567 166 E N 0.905 121.183 120.200 0.129 0.000 2.216 166 E HA 0.022 4.416 4.350 0.074 0.000 0.192 166 E C 0.918 177.588 176.600 0.117 0.000 0.988 166 E CA 1.104 57.605 56.400 0.168 0.000 0.834 166 E CB 0.177 29.923 29.700 0.078 0.000 0.772 166 E HN 0.779 nan 8.360 nan 0.000 0.479 167 I N -1.953 118.661 120.570 0.073 0.000 3.399 167 I HA 0.302 4.517 4.170 0.074 0.000 0.345 167 I C 1.213 177.377 176.117 0.079 0.000 1.512 167 I CA -0.525 60.828 61.300 0.089 0.000 1.047 167 I CB 0.355 38.398 38.000 0.070 0.000 1.552 167 I HN -0.170 nan 8.210 nan 0.000 0.494 168 R N 0.888 121.441 120.500 0.089 0.000 2.115 168 R HA -0.122 4.263 4.340 0.074 0.000 0.239 168 R C -0.041 176.163 176.300 -0.160 0.000 1.133 168 R CA 1.839 57.903 56.100 -0.059 0.000 0.935 168 R CB -0.387 29.833 30.300 -0.133 0.000 0.853 168 R HN 0.381 nan 8.270 nan 0.000 0.433 169 Y N 0.987 121.305 120.300 0.030 0.000 2.307 169 Y HA 0.136 4.731 4.550 0.074 0.000 0.324 169 Y C 0.589 176.491 175.900 0.003 0.000 1.238 169 Y CA -0.701 57.407 58.100 0.014 0.000 1.280 169 Y CB 0.331 38.794 38.460 0.006 0.000 1.248 169 Y HN -0.083 nan 8.280 nan 0.000 0.508 170 K N 2.173 122.643 120.400 0.117 0.000 2.511 170 K HA -0.144 4.220 4.320 0.074 0.000 0.280 170 K C -0.485 176.139 176.600 0.040 0.000 1.008 170 K CA 0.902 57.205 56.287 0.026 0.000 1.050 170 K CB 0.029 32.494 32.500 -0.059 0.000 0.889 170 K HN 0.886 nan 8.250 nan 0.000 0.484 171 D N 1.103 121.525 120.400 0.037 0.000 2.704 171 D HA -0.169 4.516 4.640 0.074 0.000 0.186 171 D C -0.562 175.780 176.300 0.071 0.000 0.957 171 D CA 1.056 55.085 54.000 0.048 0.000 1.011 171 D CB -0.684 40.121 40.800 0.009 0.000 1.064 171 D HN 0.709 nan 8.370 nan 0.000 0.453 172 Q N 0.962 120.819 119.800 0.094 0.000 2.340 172 Q HA 0.398 4.782 4.340 0.074 0.000 0.249 172 Q C 0.796 176.863 176.000 0.112 0.000 0.957 172 Q CA 0.297 56.157 55.803 0.095 0.000 0.882 172 Q CB 1.489 30.300 28.738 0.122 0.000 1.235 172 Q HN 0.373 nan 8.270 nan 0.000 0.439 173 K N -0.426 120.027 120.400 0.088 0.000 2.399 173 K HA 0.814 5.179 4.320 0.074 0.000 0.260 173 K C -0.718 175.926 176.600 0.073 0.000 1.049 173 K CA -0.788 55.559 56.287 0.101 0.000 0.890 173 K CB 2.320 34.852 32.500 0.053 0.000 1.430 173 K HN 0.545 nan 8.250 nan 0.000 0.459 174 T N -0.903 113.694 114.554 0.071 0.000 2.686 174 T HA 0.336 4.731 4.350 0.074 0.000 0.308 174 T C -1.653 173.079 174.700 0.054 0.000 1.667 174 T CA -0.679 61.453 62.100 0.054 0.000 0.987 174 T CB 1.376 70.273 68.868 0.050 0.000 1.652 174 T HN 0.641 nan 8.240 nan 0.000 0.496 175 S N 0.652 116.378 115.700 0.043 0.000 2.532 175 S HA 0.837 5.352 4.470 0.074 0.000 0.301 175 S C -0.433 174.194 174.600 0.045 0.000 1.083 175 S CA -0.629 57.597 58.200 0.043 0.000 1.025 175 S CB 1.546 64.764 63.200 0.029 0.000 1.056 175 S HN 1.235 nan 8.310 nan 0.000 0.494 176 V N -0.921 119.028 119.914 0.058 0.000 2.823 176 V HA 0.728 4.892 4.120 0.074 0.000 0.312 176 V C -3.242 172.892 176.094 0.066 0.000 1.072 176 V CA -3.125 59.214 62.300 0.065 0.000 0.937 176 V CB 1.264 33.144 31.823 0.094 0.000 1.013 176 V HN 0.570 nan 8.190 nan 0.000 0.430 177 P HA 0.239 nan 4.420 nan 0.000 0.267 177 P C -2.574 174.756 177.300 0.049 0.000 1.205 177 P CA -0.753 62.366 63.100 0.030 0.000 0.765 177 P CB -0.162 31.549 31.700 0.018 0.000 0.828 178 P HA -0.020 nan 4.420 nan 0.000 0.262 178 P C -0.830 176.409 177.300 -0.101 0.000 1.199 178 P CA 0.508 63.562 63.100 -0.076 0.000 0.763 178 P CB -0.038 31.592 31.700 -0.117 0.000 0.790 179 F N 0.176 119.957 119.950 -0.283 0.000 2.613 179 F HA 0.634 5.205 4.527 0.073 0.000 0.342 179 F C 0.344 176.004 175.800 -0.232 0.000 1.066 179 F CA -1.681 56.080 58.000 -0.397 0.000 1.002 179 F CB 0.674 39.135 39.000 -0.899 0.000 1.319 179 F HN 0.164 nan 8.300 nan 0.000 0.495 180 S N 0.840 116.495 115.700 -0.075 0.000 2.405 180 S HA 0.242 4.757 4.470 0.074 0.000 0.291 180 S C 0.680 175.194 174.600 -0.143 0.000 1.137 180 S CA -0.626 57.494 58.200 -0.134 0.000 1.061 180 S CB 0.222 63.410 63.200 -0.021 0.000 1.001 180 S HN 0.578 nan 8.310 nan 0.000 0.507 181 V N 6.229 125.905 119.914 -0.397 0.000 2.626 181 V HA -0.071 4.093 4.120 0.074 0.000 0.252 181 V C 2.662 178.425 176.094 -0.551 0.000 1.067 181 V CA 1.634 63.706 62.300 -0.380 0.000 1.081 181 V CB -0.781 30.815 31.823 -0.377 0.000 0.686 181 V HN 0.771 nan 8.190 nan 0.000 0.468 182 R N 1.218 121.447 120.500 -0.451 0.000 2.139 182 R HA -0.205 4.179 4.340 0.074 0.000 0.243 182 R C 1.886 177.955 176.300 -0.386 0.000 1.145 182 R CA 1.616 57.396 56.100 -0.533 0.000 0.976 182 R CB -0.524 29.661 30.300 -0.192 0.000 0.866 182 R HN 0.433 nan 8.270 nan 0.000 0.449 183 E N -0.575 119.514 120.200 -0.185 0.000 2.478 183 E HA 0.019 4.414 4.350 0.074 0.000 0.198 183 E C 1.257 177.866 176.600 0.014 0.000 1.046 183 E CA 0.455 56.833 56.400 -0.037 0.000 0.870 183 E CB 0.018 29.748 29.700 0.050 0.000 0.818 183 E HN 0.400 nan 8.360 nan 0.000 0.527 184 L N -0.328 120.841 121.223 -0.090 0.000 2.446 184 L HA 0.122 4.507 4.340 0.074 0.000 0.219 184 L C 0.071 177.178 176.870 0.394 0.000 1.116 184 L CA -0.190 54.687 54.840 0.062 0.000 0.844 184 L CB 0.024 42.004 42.059 -0.133 0.000 0.970 184 L HN 0.004 nan 8.230 nan 0.000 0.457 185 F N 1.008 121.003 119.950 0.075 0.000 2.371 185 F HA 0.372 4.944 4.527 0.073 0.000 0.329 185 F C -1.664 174.105 175.800 -0.052 0.000 1.107 185 F CA -4.153 53.830 58.000 -0.028 0.000 1.137 185 F CB -0.792 38.095 39.000 -0.189 0.000 1.214 185 F HN -0.230 nan 8.300 nan 0.000 0.536 186 P HA -0.041 nan 4.420 nan 0.000 0.268 186 P C 0.372 177.668 177.300 -0.006 0.000 1.208 186 P CA -0.061 63.057 63.100 0.030 0.000 0.777 186 P CB 0.747 32.441 31.700 -0.010 0.000 0.875 187 Q N 0.957 120.762 119.800 0.008 0.000 2.124 187 Q HA -0.173 4.211 4.340 0.074 0.000 0.202 187 Q C 0.306 176.295 176.000 -0.018 0.000 0.977 187 Q CA 1.384 57.187 55.803 0.001 0.000 0.850 187 Q CB 0.147 28.891 28.738 0.009 0.000 0.901 187 Q HN 0.530 nan 8.270 nan 0.000 0.429 188 Q N 0.677 120.461 119.800 -0.027 0.000 2.348 188 Q HA 0.357 4.742 4.340 0.074 0.000 0.265 188 Q C -1.188 174.791 176.000 -0.036 0.000 0.998 188 Q CA -0.283 55.506 55.803 -0.023 0.000 0.831 188 Q CB 1.687 30.415 28.738 -0.016 0.000 1.251 188 Q HN 0.249 nan 8.270 nan 0.000 0.456 189 L N 3.894 125.108 121.223 -0.015 0.000 2.475 189 L HA 0.204 4.589 4.340 0.074 0.000 0.253 189 L C -0.070 176.976 176.870 0.294 0.000 1.137 189 L CA -0.463 54.414 54.840 0.062 0.000 1.058 189 L CB -0.020 42.016 42.059 -0.039 0.000 1.382 189 L HN 0.545 nan 8.230 nan 0.000 0.416 190 Q N 2.927 122.653 119.800 -0.122 0.000 3.456 190 Q HA -0.156 4.229 4.340 0.074 0.000 0.333 190 Q C -0.688 175.129 176.000 -0.305 0.000 1.468 190 Q CA 1.027 56.492 55.803 -0.565 0.000 0.845 190 Q CB -0.608 27.438 28.738 -1.153 0.000 1.207 190 Q HN 0.529 nan 8.270 nan 0.000 0.540 191 F N -0.311 119.416 119.950 -0.372 0.000 2.686 191 F HA 0.752 5.323 4.527 0.074 0.000 0.311 191 F C -1.621 173.968 175.800 -0.352 0.000 1.128 191 F CA -1.840 55.916 58.000 -0.407 0.000 0.946 191 F CB 1.096 39.829 39.000 -0.444 0.000 1.336 191 F HN 0.140 nan 8.300 nan 0.000 0.457 192 F N 1.565 121.738 119.950 0.372 0.000 2.458 192 F HA 0.699 5.271 4.527 0.075 0.000 0.336 192 F C 0.132 176.173 175.800 0.401 0.000 1.114 192 F CA -0.733 57.453 58.000 0.310 0.000 0.987 192 F CB 1.968 41.090 39.000 0.202 0.000 1.130 192 F HN 0.605 nan 8.300 nan 0.000 0.458 193 R N 2.958 123.806 120.500 0.580 0.000 2.711 193 R HA 0.689 5.074 4.340 0.074 0.000 0.284 193 R C -1.826 174.804 176.300 0.549 0.000 0.968 193 R CA -0.742 55.640 56.100 0.470 0.000 0.924 193 R CB 1.976 32.505 30.300 0.382 0.000 1.162 193 R HN 0.804 nan 8.270 nan 0.000 0.465 194 Y N -0.195 120.268 120.300 0.271 0.000 2.687 194 Y HA 0.334 4.928 4.550 0.072 0.000 0.338 194 Y C -1.960 174.081 175.900 0.236 0.000 1.189 194 Y CA -1.357 56.891 58.100 0.246 0.000 1.097 194 Y CB 0.825 39.375 38.460 0.150 0.000 1.342 194 Y HN 0.441 nan 8.280 nan 0.000 0.461 195 N N 1.588 120.453 118.700 0.275 0.000 2.430 195 N HA 0.544 5.329 4.740 0.074 0.000 0.265 195 N C -0.119 175.550 175.510 0.265 0.000 1.100 195 N CA 0.699 53.849 53.050 0.167 0.000 0.961 195 N CB 1.698 40.295 38.487 0.184 0.000 1.075 195 N HN 1.049 nan 8.380 nan 0.000 0.478 196 G N 0.112 109.040 108.800 0.213 0.000 3.247 196 G HA2 0.639 4.644 3.960 0.074 0.000 0.226 196 G HA3 0.639 4.644 3.960 0.074 0.000 0.226 196 G C -0.749 174.363 174.900 0.354 0.000 1.220 196 G CA -0.310 45.036 45.100 0.411 0.000 0.875 196 G HN 0.537 nan 8.290 nan 0.000 0.606 197 S N -1.780 114.188 115.700 0.446 0.000 2.851 197 S HA 0.706 5.220 4.470 0.074 0.000 0.313 197 S C -0.623 174.192 174.600 0.358 0.000 1.163 197 S CA -0.787 57.594 58.200 0.302 0.000 0.850 197 S CB 0.837 64.165 63.200 0.214 0.000 1.245 197 S HN 0.537 nan 8.310 nan 0.000 0.558 198 L N 1.372 122.709 121.223 0.191 0.000 2.436 198 L HA 0.361 4.746 4.340 0.074 0.000 0.265 198 L C 1.333 178.302 176.870 0.165 0.000 1.168 198 L CA -0.148 54.783 54.840 0.152 0.000 0.815 198 L CB 0.975 43.037 42.059 0.005 0.000 1.109 198 L HN 1.066 nan 8.230 nan 0.000 0.462 199 T N -3.099 111.588 114.554 0.222 0.000 3.244 199 T HA 0.168 4.563 4.350 0.074 0.000 0.254 199 T C 0.242 175.016 174.700 0.123 0.000 1.024 199 T CA -0.205 62.018 62.100 0.204 0.000 0.920 199 T CB -0.527 68.480 68.868 0.231 0.000 1.042 199 T HN 0.742 nan 8.240 nan 0.000 0.572 200 T N -1.728 112.695 114.554 -0.218 0.000 2.868 200 T HA 0.607 5.002 4.350 0.074 0.000 0.306 200 T C -3.471 170.517 174.700 -1.187 0.000 1.224 200 T CA -2.102 59.439 62.100 -0.932 0.000 1.012 200 T CB 1.595 70.040 68.868 -0.704 0.000 1.221 200 T HN -0.240 nan 8.240 nan 0.000 0.499 201 P HA 0.209 nan 4.420 nan 0.000 0.268 201 P C -1.901 174.758 177.300 -1.069 0.000 1.208 201 P CA -1.025 61.035 63.100 -1.733 0.000 0.777 201 P CB -0.017 29.886 31.700 -2.995 0.000 0.875 202 P HA 0.029 nan 4.420 nan 0.000 0.237 202 P C -0.462 176.484 177.300 -0.590 0.000 1.178 202 P CA 0.373 63.063 63.100 -0.683 0.000 0.766 202 P CB -0.323 30.862 31.700 -0.859 0.000 0.876 203 c N -3.615 114.644 118.600 -0.568 0.000 4.529 203 c HA -0.167 4.447 4.570 0.074 0.000 0.296 203 c C 0.555 174.603 174.090 -0.069 0.000 1.353 203 c CA -0.787 55.394 56.329 -0.247 0.000 2.011 203 c CB -3.486 38.956 42.510 -0.114 0.000 1.235 203 c HN 0.338 nan 8.230 nan 0.000 0.784 204 Y N -0.335 119.958 120.300 -0.012 0.000 2.702 204 Y HA 0.092 4.690 4.550 0.080 0.000 0.336 204 Y C 1.377 177.298 175.900 0.036 0.000 1.235 204 Y CA 0.295 58.401 58.100 0.010 0.000 1.492 204 Y CB 0.381 38.836 38.460 -0.008 0.000 1.308 204 Y HN 0.423 nan 8.280 nan 0.000 0.589 205 Q N 1.986 121.921 119.800 0.225 0.000 3.135 205 Q HA 0.088 4.473 4.340 0.074 0.000 0.344 205 Q C 0.302 176.370 176.000 0.113 0.000 1.321 205 Q CA -0.163 55.735 55.803 0.158 0.000 1.050 205 Q CB 0.288 29.108 28.738 0.137 0.000 1.498 205 Q HN 0.724 nan 8.270 nan 0.000 0.503 206 S N -2.323 113.437 115.700 0.100 0.000 2.666 206 S HA 0.158 4.673 4.470 0.074 0.000 0.239 206 S C 0.504 175.109 174.600 0.009 0.000 1.031 206 S CA -0.391 57.836 58.200 0.045 0.000 1.015 206 S CB 0.525 63.735 63.200 0.016 0.000 0.981 206 S HN 0.115 nan 8.310 nan 0.000 0.547 207 V N 2.965 122.868 119.914 -0.019 0.000 2.498 207 V HA 0.418 4.582 4.120 0.074 0.000 0.279 207 V C -0.161 175.812 176.094 -0.202 0.000 1.048 207 V CA -0.611 61.569 62.300 -0.201 0.000 0.967 207 V CB 1.098 32.674 31.823 -0.412 0.000 0.988 207 V HN 0.512 nan 8.190 nan 0.000 0.473 208 L N 6.456 127.504 121.223 -0.292 0.000 2.314 208 L HA 0.490 4.875 4.340 0.074 0.000 0.275 208 L C -0.542 176.121 176.870 -0.344 0.000 1.068 208 L CA -0.083 54.617 54.840 -0.233 0.000 0.894 208 L CB 0.072 42.006 42.059 -0.207 0.000 1.275 208 L HN 0.621 nan 8.230 nan 0.000 0.432 209 W N 3.466 124.508 121.300 -0.430 0.000 2.150 209 W HA 0.446 5.149 4.660 0.072 0.000 0.341 209 W C 0.321 176.643 176.519 -0.328 0.000 1.276 209 W CA -0.030 57.048 57.345 -0.444 0.000 1.238 209 W CB 0.983 30.010 29.460 -0.721 0.000 1.128 209 W HN 0.341 nan 8.180 nan 0.000 0.581 210 T N 2.101 116.687 114.554 0.054 0.000 3.078 210 T HA 0.277 4.672 4.350 0.074 0.000 0.328 210 T C -1.159 173.482 174.700 -0.099 0.000 0.987 210 T CA -0.644 61.365 62.100 -0.152 0.000 1.049 210 T CB 0.516 69.041 68.868 -0.573 0.000 1.011 210 T HN 0.055 nan 8.240 nan 0.000 0.463 211 V N 4.770 124.745 119.914 0.102 0.000 2.333 211 V HA 0.428 4.592 4.120 0.074 0.000 0.274 211 V C 0.003 176.196 176.094 0.165 0.000 1.028 211 V CA -0.788 61.630 62.300 0.197 0.000 0.851 211 V CB -0.139 31.824 31.823 0.233 0.000 1.000 211 V HN 0.752 nan 8.190 nan 0.000 0.456 212 F N 3.175 123.258 119.950 0.222 0.000 2.545 212 F HA 0.086 4.657 4.527 0.073 0.000 0.348 212 F C 1.560 177.446 175.800 0.144 0.000 1.163 212 F CA 0.383 58.470 58.000 0.144 0.000 1.331 212 F CB 0.373 39.411 39.000 0.063 0.000 1.138 212 F HN 0.495 nan 8.300 nan 0.000 0.602 213 N N 0.617 119.404 118.700 0.146 0.000 2.251 213 N HA -0.052 4.733 4.740 0.074 0.000 0.181 213 N C 0.414 175.987 175.510 0.106 0.000 1.019 213 N CA 0.661 53.745 53.050 0.057 0.000 0.862 213 N CB 0.246 38.481 38.487 -0.420 0.000 0.992 213 N HN 0.255 nan 8.380 nan 0.000 0.429 214 R N 0.984 121.528 120.500 0.074 0.000 2.582 214 R HA 0.248 4.633 4.340 0.074 0.000 0.271 214 R C -0.178 176.189 176.300 0.113 0.000 1.078 214 R CA -0.093 56.044 56.100 0.063 0.000 1.127 214 R CB 0.381 30.692 30.300 0.018 0.000 1.038 214 R HN 0.222 nan 8.270 nan 0.000 0.500 215 R N -0.059 120.494 120.500 0.088 0.000 2.828 215 R HA 0.638 5.023 4.340 0.074 0.000 0.264 215 R C -0.558 175.788 176.300 0.076 0.000 1.022 215 R CA -0.656 55.503 56.100 0.098 0.000 1.021 215 R CB 1.455 31.804 30.300 0.083 0.000 1.163 215 R HN 0.732 nan 8.270 nan 0.000 0.494 216 A N 1.129 123.999 122.820 0.083 0.000 2.312 216 A HA 0.513 4.877 4.320 0.074 0.000 0.326 216 A C -0.963 176.607 177.584 -0.023 0.000 1.172 216 A CA -0.642 51.434 52.037 0.065 0.000 0.821 216 A CB 0.800 19.889 19.000 0.149 0.000 1.166 216 A HN 0.613 nan 8.150 nan 0.000 0.493 217 Q N 0.946 120.717 119.800 -0.049 0.000 2.337 217 Q HA 0.673 5.058 4.340 0.074 0.000 0.266 217 Q C -0.863 175.046 176.000 -0.152 0.000 1.023 217 Q CA -0.469 55.281 55.803 -0.088 0.000 0.829 217 Q CB 2.548 31.261 28.738 -0.041 0.000 1.306 217 Q HN 0.788 nan 8.270 nan 0.000 0.449 218 I N -1.774 118.688 120.570 -0.180 0.000 2.730 218 I HA 0.570 4.784 4.170 0.074 0.000 0.298 218 I C 0.125 176.175 176.117 -0.112 0.000 1.089 218 I CA -1.047 60.141 61.300 -0.187 0.000 1.041 218 I CB 2.154 39.971 38.000 -0.305 0.000 1.235 218 I HN 0.632 nan 8.210 nan 0.000 0.423 219 S N 4.445 120.095 115.700 -0.084 0.000 2.569 219 S HA 0.003 4.518 4.470 0.074 0.000 0.274 219 S C 0.889 175.452 174.600 -0.062 0.000 1.353 219 S CA -0.158 58.005 58.200 -0.061 0.000 1.023 219 S CB 0.868 64.038 63.200 -0.050 0.000 0.876 219 S HN 0.898 nan 8.310 nan 0.000 0.540 220 M N 2.775 122.348 119.600 -0.046 0.000 2.279 220 M HA 0.117 4.642 4.480 0.074 0.000 0.264 220 M C 1.831 178.104 176.300 -0.045 0.000 1.062 220 M CA 1.948 57.223 55.300 -0.041 0.000 1.099 220 M CB -1.451 31.131 32.600 -0.029 0.000 1.394 220 M HN 0.901 nan 8.290 nan 0.000 0.426 221 G N -0.570 108.203 108.800 -0.045 0.000 2.402 221 G HA2 -0.210 3.795 3.960 0.074 0.000 0.216 221 G HA3 -0.210 3.795 3.960 0.074 0.000 0.216 221 G C 1.445 176.309 174.900 -0.060 0.000 1.162 221 G CA 0.654 45.727 45.100 -0.045 0.000 0.777 221 G HN 0.600 nan 8.290 nan 0.000 0.539 222 Q N -0.658 119.101 119.800 -0.070 0.000 2.124 222 Q HA -0.037 4.348 4.340 0.074 0.000 0.202 222 Q C 2.488 178.421 176.000 -0.111 0.000 0.977 222 Q CA 1.005 56.756 55.803 -0.086 0.000 0.850 222 Q CB -0.236 28.448 28.738 -0.090 0.000 0.901 222 Q HN 0.426 nan 8.270 nan 0.000 0.429 223 L N 1.251 122.412 121.223 -0.103 0.000 2.083 223 L HA -0.171 4.214 4.340 0.074 0.000 0.209 223 L C 1.802 178.601 176.870 -0.117 0.000 1.083 223 L CA 1.778 56.553 54.840 -0.108 0.000 0.752 223 L CB -0.177 41.841 42.059 -0.067 0.000 0.899 223 L HN 0.134 nan 8.230 nan 0.000 0.433 224 E N -0.682 119.467 120.200 -0.086 0.000 2.072 224 E HA -0.249 4.146 4.350 0.074 0.000 0.191 224 E C 2.139 178.678 176.600 -0.102 0.000 0.985 224 E CA 1.109 57.465 56.400 -0.073 0.000 0.801 224 E CB -0.088 29.585 29.700 -0.046 0.000 0.750 224 E HN 0.438 nan 8.360 nan 0.000 0.452 225 K N 0.740 121.074 120.400 -0.110 0.000 2.009 225 K HA -0.186 4.179 4.320 0.074 0.000 0.210 225 K C 2.207 178.688 176.600 -0.199 0.000 1.049 225 K CA 1.018 57.234 56.287 -0.119 0.000 0.929 225 K CB -0.158 32.282 32.500 -0.100 0.000 0.714 225 K HN 0.021 nan 8.250 nan 0.000 0.440 226 L N 1.521 122.570 121.223 -0.290 0.000 2.191 226 L HA -0.155 4.230 4.340 0.074 0.000 0.212 226 L C 1.337 177.754 176.870 -0.754 0.000 1.103 226 L CA 1.693 56.207 54.840 -0.543 0.000 0.769 226 L CB -0.232 41.475 42.059 -0.587 0.000 0.908 226 L HN 0.188 nan 8.230 nan 0.000 0.438 227 Q N -0.932 118.599 119.800 -0.449 0.000 2.291 227 Q HA 0.035 4.420 4.340 0.074 0.000 0.211 227 Q C 0.432 176.402 176.000 -0.049 0.000 0.925 227 Q CA 0.699 56.360 55.803 -0.237 0.000 0.949 227 Q CB 0.050 28.758 28.738 -0.051 0.000 1.015 227 Q HN 0.629 nan 8.270 nan 0.000 0.477 228 T N -1.423 113.094 114.554 -0.062 0.000 12.101 228 T HA -0.191 4.204 4.350 0.074 0.000 0.389 228 T C 0.195 174.853 174.700 -0.071 0.000 1.652 228 T CA 0.967 63.030 62.100 -0.062 0.000 2.699 228 T CB -0.993 67.829 68.868 -0.075 0.000 2.528 228 T HN 0.284 nan 8.240 nan 0.000 0.631 229 L N 1.491 122.687 121.223 -0.046 0.000 2.399 229 L HA 0.709 5.093 4.340 0.074 0.000 0.266 229 L C 0.544 177.394 176.870 -0.034 0.000 1.114 229 L CA -0.407 54.417 54.840 -0.027 0.000 0.804 229 L CB 1.435 43.543 42.059 0.081 0.000 1.146 229 L HN 0.268 nan 8.230 nan 0.000 0.451 230 S N -0.615 115.015 115.700 -0.118 0.000 2.648 230 S HA 0.393 4.907 4.470 0.074 0.000 0.305 230 S C 0.562 175.140 174.600 -0.038 0.000 1.094 230 S CA -0.246 57.884 58.200 -0.117 0.000 0.983 230 S CB 1.757 64.773 63.200 -0.305 0.000 1.101 230 S HN 0.685 nan 8.310 nan 0.000 0.514 231 S N 0.659 116.351 115.700 -0.013 0.000 2.540 231 S HA 0.200 4.714 4.470 0.074 0.000 0.218 231 S C 0.600 175.174 174.600 -0.043 0.000 0.977 231 S CA 0.078 58.266 58.200 -0.020 0.000 0.918 231 S CB -0.542 62.662 63.200 0.007 0.000 0.806 231 S HN 0.854 nan 8.310 nan 0.000 0.496 232 T N -0.765 113.789 114.554 0.001 0.000 2.952 232 T HA 0.563 4.957 4.350 0.074 0.000 0.286 232 T C 0.414 175.182 174.700 0.113 0.000 1.024 232 T CA -0.655 61.465 62.100 0.033 0.000 1.029 232 T CB 1.590 70.499 68.868 0.069 0.000 1.094 232 T HN -0.026 nan 8.240 nan 0.000 0.515 233 E N 0.581 120.821 120.200 0.066 0.000 2.152 233 E HA 0.078 4.472 4.350 0.074 0.000 0.192 233 E C 0.703 177.346 176.600 0.071 0.000 0.983 233 E CA 0.975 57.414 56.400 0.066 0.000 0.818 233 E CB 0.174 29.866 29.700 -0.013 0.000 0.758 233 E HN 0.875 nan 8.360 nan 0.000 0.467 237 P HA 0.182 nan 4.420 nan 0.000 0.271 237 P C -0.085 177.273 177.300 0.097 0.000 1.216 237 P CA -0.194 62.953 63.100 0.078 0.000 0.771 237 P CB 0.539 32.269 31.700 0.049 0.000 0.864 238 S N 1.632 117.395 115.700 0.105 0.000 2.624 238 S HA 0.379 4.894 4.470 0.074 0.000 0.263 238 S C -0.217 174.399 174.600 0.027 0.000 1.287 238 S CA -0.616 57.621 58.200 0.061 0.000 0.990 238 S CB 0.850 64.035 63.200 -0.025 0.000 0.950 238 S HN 0.481 nan 8.310 nan 0.000 0.561 239 E N 0.874 121.078 120.200 0.007 0.000 2.317 239 E HA 0.311 4.705 4.350 0.074 0.000 0.270 239 E C -2.959 173.652 176.600 0.018 0.000 0.899 239 E CA -2.071 54.340 56.400 0.018 0.000 0.814 239 E CB 1.907 31.622 29.700 0.026 0.000 1.296 239 E HN 0.405 nan 8.360 nan 0.000 0.404 240 P HA -0.138 nan 4.420 nan 0.000 0.259 240 P C -0.595 176.760 177.300 0.092 0.000 1.155 240 P CA 0.496 63.630 63.100 0.058 0.000 0.759 240 P CB 0.386 32.125 31.700 0.066 0.000 0.753 241 L N 5.731 127.040 121.223 0.142 0.000 2.358 241 L HA 0.324 4.708 4.340 0.074 0.000 0.274 241 L C -0.112 176.939 176.870 0.302 0.000 1.136 241 L CA -0.414 54.534 54.840 0.181 0.000 0.970 241 L CB -0.289 41.908 42.059 0.229 0.000 1.314 241 L HN 0.148 nan 8.230 nan 0.000 0.427 242 V N 0.935 120.931 119.914 0.136 0.000 3.160 242 V HA 0.539 4.703 4.120 0.074 0.000 0.310 242 V C -0.301 175.702 176.094 -0.151 0.000 1.181 242 V CA -0.774 61.592 62.300 0.111 0.000 1.047 242 V CB 1.814 33.759 31.823 0.204 0.000 1.068 242 V HN 0.588 nan 8.190 nan 0.000 0.441 243 Q N 1.387 121.057 119.800 -0.217 0.000 2.487 243 Q HA -0.161 4.224 4.340 0.074 0.000 0.279 243 Q C 0.223 175.749 176.000 -0.790 0.000 1.228 243 Q CA 1.140 56.680 55.803 -0.439 0.000 0.873 243 Q CB -1.629 26.930 28.738 -0.298 0.000 1.260 243 Q HN 1.203 nan 8.270 nan 0.000 0.471 244 N N 0.063 118.245 118.700 -0.864 0.000 3.052 244 N HA 0.146 4.931 4.740 0.074 0.000 0.302 244 N C -0.512 174.342 175.510 -1.094 0.000 1.332 244 N CA -0.119 52.147 53.050 -1.306 0.000 1.129 244 N CB -0.427 37.556 38.487 -0.840 0.000 1.436 244 N HN 0.337 nan 8.380 nan 0.000 0.536 245 Y N -2.118 117.656 120.300 -0.876 0.000 2.477 245 Y HA 0.580 5.194 4.550 0.107 0.000 0.347 245 Y C -0.144 175.634 175.900 -0.204 0.000 0.981 245 Y CA -1.576 56.287 58.100 -0.396 0.000 1.033 245 Y CB 1.086 39.410 38.460 -0.226 0.000 1.245 245 Y HN -0.052 nan 8.280 nan 0.000 0.455 246 R N 2.198 122.794 120.500 0.161 0.000 2.459 246 R HA 0.647 5.031 4.340 0.074 0.000 0.281 246 R C -1.040 175.310 176.300 0.083 0.000 1.050 246 R CA -0.654 55.522 56.100 0.126 0.000 1.055 246 R CB 1.146 31.536 30.300 0.151 0.000 1.045 246 R HN 0.777 nan 8.270 nan 0.000 0.495 247 V N 5.404 125.319 119.914 0.001 0.000 2.881 247 V HA 0.185 4.350 4.120 0.074 0.000 0.303 247 V C -1.984 174.030 176.094 -0.134 0.000 1.070 247 V CA -1.667 60.613 62.300 -0.034 0.000 1.074 247 V CB 1.239 33.035 31.823 -0.045 0.000 1.012 247 V HN 0.815 nan 8.190 nan 0.000 0.482 248 P HA 0.041 nan 4.420 nan 0.000 0.264 248 P C -0.592 176.613 177.300 -0.159 0.000 1.183 248 P CA 0.300 63.246 63.100 -0.257 0.000 0.763 248 P CB 0.305 31.762 31.700 -0.406 0.000 0.807 249 Q N 3.469 123.195 119.800 -0.124 0.000 2.204 249 Q HA 0.433 4.818 4.340 0.074 0.000 0.254 249 Q C -2.217 173.732 176.000 -0.085 0.000 0.981 249 Q CA -2.226 53.526 55.803 -0.085 0.000 0.897 249 Q CB -0.178 28.534 28.738 -0.044 0.000 1.273 249 Q HN 0.276 nan 8.270 nan 0.000 0.464 250 P HA -0.038 nan 4.420 nan 0.000 0.264 250 P C 0.448 177.711 177.300 -0.061 0.000 1.193 250 P CA 0.058 63.123 63.100 -0.059 0.000 0.763 250 P CB 0.421 32.097 31.700 -0.039 0.000 0.810 251 L N 3.614 124.787 121.223 -0.083 0.000 2.217 251 L HA 0.006 4.391 4.340 0.074 0.000 0.211 251 L C 0.264 177.103 176.870 -0.052 0.000 1.107 251 L CA 0.995 55.777 54.840 -0.096 0.000 0.783 251 L CB -0.796 41.184 42.059 -0.132 0.000 0.919 251 L HN 0.382 nan 8.230 nan 0.000 0.442 252 N N 1.519 120.196 118.700 -0.039 0.000 2.686 252 N HA -0.280 4.504 4.740 0.074 0.000 0.261 252 N C -0.267 175.234 175.510 -0.016 0.000 1.001 252 N CA 1.098 54.137 53.050 -0.019 0.000 0.764 252 N CB -1.174 37.313 38.487 -0.000 0.000 0.898 252 N HN 0.549 nan 8.380 nan 0.000 0.544 253 Q N -3.012 116.769 119.800 -0.032 0.000 2.468 253 Q HA -0.239 4.146 4.340 0.074 0.000 0.289 253 Q C -0.272 175.714 176.000 -0.023 0.000 1.299 253 Q CA 1.212 56.997 55.803 -0.031 0.000 0.838 253 Q CB -1.286 27.442 28.738 -0.016 0.000 1.195 253 Q HN 0.553 nan 8.270 nan 0.000 0.456 254 R N -0.292 120.188 120.500 -0.034 0.000 2.474 254 R HA 0.566 4.950 4.340 0.074 0.000 0.295 254 R C -0.242 176.019 176.300 -0.066 0.000 0.980 254 R CA -0.440 55.654 56.100 -0.010 0.000 0.934 254 R CB 1.272 31.588 30.300 0.027 0.000 1.101 254 R HN 0.020 nan 8.270 nan 0.000 0.469 255 T N 3.939 118.454 114.554 -0.065 0.000 2.780 255 T HA 0.323 4.717 4.350 0.074 0.000 0.294 255 T C 0.255 174.796 174.700 -0.264 0.000 0.949 255 T CA -0.143 61.806 62.100 -0.252 0.000 1.074 255 T CB 0.251 68.871 68.868 -0.412 0.000 0.910 255 T HN 0.309 nan 8.240 nan 0.000 0.501 256 I N 4.525 124.915 120.570 -0.299 0.000 2.328 256 I HA 0.348 4.563 4.170 0.074 0.000 0.287 256 I C -0.389 175.638 176.117 -0.151 0.000 1.012 256 I CA -0.617 60.612 61.300 -0.117 0.000 1.195 256 I CB 0.488 38.389 38.000 -0.165 0.000 1.350 256 I HN 0.495 nan 8.210 nan 0.000 0.464 257 F N 4.615 124.659 119.950 0.158 0.000 2.370 257 F HA 0.711 5.283 4.527 0.074 0.000 0.324 257 F C 0.671 176.580 175.800 0.182 0.000 1.116 257 F CA -0.432 57.646 58.000 0.130 0.000 1.123 257 F CB 1.119 40.174 39.000 0.092 0.000 1.238 257 F HN 0.393 nan 8.300 nan 0.000 0.536 258 A N 0.126 123.121 122.820 0.292 0.000 2.486 258 A HA 0.496 4.860 4.320 0.074 0.000 0.300 258 A C 0.366 177.976 177.584 0.042 0.000 1.048 258 A CA -0.166 51.950 52.037 0.132 0.000 0.696 258 A CB 1.144 20.182 19.000 0.064 0.000 1.278 258 A HN 0.788 nan 8.150 nan 0.000 0.405 259 S N 0.751 116.303 115.700 -0.246 0.000 2.474 259 S HA 0.130 4.644 4.470 0.074 0.000 0.235 259 S C 0.516 175.286 174.600 0.283 0.000 0.997 259 S CA 1.259 59.299 58.200 -0.268 0.000 0.949 259 S CB -0.732 61.902 63.200 -0.942 0.000 0.766 259 S HN 1.362 nan 8.310 nan 0.000 0.517 260 F N 0.000 119.954 119.950 0.007 0.000 2.286 260 F HA 0.000 4.571 4.527 0.074 0.000 0.279 260 F CA 0.000 58.005 58.000 0.009 0.000 1.383 260 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574