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 2hpv_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKLLVVKAHP LTKEESRSVR ALETFLASYR ETNPSDEIEI LDVYAPETNX DATA SEQUENCE PEIDEELLSA WGALRAGAAF ETLSENQQQK VARFNELTDQ FLSADKVVIA DATA SEQUENCE NPXWNLNVPT RLKAWVDTIN VAGKTFQYTA EGPKPLTSGK KALHIQSNGG DATA SEQUENCE FYEGKDFASQ YIKAILNFIG VDQVDGLFIE GIDHFPDRAE ELLNTAXTKA DATA SEQUENCE TEYGKTF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.235 63.200 0.058 0.000 0.593 3 K N 1.540 121.959 120.400 0.031 0.000 2.240 3 K HA 0.605 4.925 4.320 -0.000 0.000 0.271 3 K C -1.341 175.274 176.600 0.025 0.000 1.018 3 K CA -0.739 55.566 56.287 0.030 0.000 0.874 3 K CB 0.761 33.265 32.500 0.007 0.000 1.098 3 K HN 0.503 nan 8.250 nan 0.000 0.458 4 L N 6.308 127.546 121.223 0.024 0.000 2.257 4 L HA 0.330 4.670 4.340 -0.000 0.000 0.290 4 L C -1.271 175.590 176.870 -0.015 0.000 1.044 4 L CA -0.640 54.184 54.840 -0.027 0.000 0.810 4 L CB 0.923 42.858 42.059 -0.207 0.000 1.193 4 L HN 0.645 nan 8.230 nan 0.000 0.425 5 L N 6.552 127.780 121.223 0.009 0.000 2.292 5 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 5 L C -0.882 175.965 176.870 -0.037 0.000 1.065 5 L CA 0.040 54.884 54.840 0.007 0.000 0.806 5 L CB 1.489 43.586 42.059 0.064 0.000 1.175 5 L HN 0.402 nan 8.230 nan 0.000 0.431 6 V N 6.074 125.942 119.914 -0.076 0.000 2.378 6 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 6 V C -0.373 175.597 176.094 -0.206 0.000 1.016 6 V CA -0.702 61.529 62.300 -0.115 0.000 0.840 6 V CB 1.686 33.472 31.823 -0.063 0.000 0.994 6 V HN 0.512 nan 8.190 nan 0.000 0.431 7 V N 5.442 125.162 119.914 -0.324 0.000 2.288 7 V HA 0.282 4.402 4.120 -0.000 0.000 0.266 7 V C 0.456 176.389 176.094 -0.267 0.000 1.048 7 V CA -0.577 61.435 62.300 -0.479 0.000 0.842 7 V CB 0.901 32.156 31.823 -0.948 0.000 1.064 7 V HN 0.813 nan 8.190 nan 0.000 0.472 8 K N 4.218 124.523 120.400 -0.158 0.000 2.250 8 K HA 0.514 4.834 4.320 -0.000 0.000 0.285 8 K C 0.302 176.911 176.600 0.015 0.000 1.097 8 K CA -0.247 56.008 56.287 -0.053 0.000 0.913 8 K CB 0.652 33.146 32.500 -0.011 0.000 1.179 8 K HN 0.695 nan 8.250 nan 0.000 0.462 9 A N 5.559 128.395 122.820 0.027 0.000 3.249 9 A HA 0.154 4.474 4.320 -0.000 0.000 0.297 9 A C -1.128 176.519 177.584 0.106 0.000 1.302 9 A CA -0.465 51.655 52.037 0.139 0.000 1.074 9 A CB -0.062 18.963 19.000 0.041 0.000 1.132 9 A HN 0.768 nan 8.150 nan 0.000 0.575 10 H N 0.928 120.009 119.070 0.018 0.000 3.017 10 H HA 0.322 4.878 4.556 -0.000 0.000 0.340 10 H C -2.706 172.501 175.328 -0.202 0.000 1.014 10 H CA -1.581 54.349 56.048 -0.195 0.000 1.341 10 H CB 2.608 32.285 29.762 -0.142 0.000 1.739 10 H HN 0.129 nan 8.280 nan 0.000 0.506 11 P HA -0.003 nan 4.420 nan 0.000 0.230 11 P C 0.405 177.773 177.300 0.113 0.000 1.158 11 P CA 0.875 63.873 63.100 -0.170 0.000 0.769 11 P CB 0.636 32.136 31.700 -0.333 0.000 0.807 12 L N -1.886 119.527 121.223 0.316 0.000 2.491 12 L HA 0.478 4.818 4.340 -0.000 0.000 0.264 12 L C 1.083 177.935 176.870 -0.030 0.000 1.053 12 L CA -0.880 54.029 54.840 0.115 0.000 0.858 12 L CB 0.585 42.723 42.059 0.131 0.000 1.519 12 L HN -0.174 nan 8.230 nan 0.000 0.508 13 T N -3.431 111.084 114.554 -0.065 0.000 2.922 13 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 13 T C 0.586 175.216 174.700 -0.116 0.000 1.005 13 T CA -0.653 61.406 62.100 -0.069 0.000 0.982 13 T CB 1.435 70.287 68.868 -0.027 0.000 1.158 13 T HN 0.686 nan 8.240 nan 0.000 0.566 14 K N -0.073 120.279 120.400 -0.082 0.000 2.280 14 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 14 K C 1.830 178.394 176.600 -0.060 0.000 1.047 14 K CA 1.618 57.858 56.287 -0.078 0.000 0.942 14 K CB -0.194 32.279 32.500 -0.046 0.000 0.739 14 K HN 0.640 nan 8.250 nan 0.000 0.457 15 E N 1.384 121.558 120.200 -0.044 0.000 2.150 15 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 15 E C 1.056 177.639 176.600 -0.029 0.000 0.985 15 E CA 1.455 57.839 56.400 -0.027 0.000 0.814 15 E CB 0.166 29.857 29.700 -0.014 0.000 0.752 15 E HN 0.555 nan 8.360 nan 0.000 0.466 16 E N -0.748 119.425 120.200 -0.046 0.000 2.389 16 E HA 0.177 4.527 4.350 -0.000 0.000 0.199 16 E C -0.316 176.247 176.600 -0.062 0.000 0.978 16 E CA 0.215 56.596 56.400 -0.032 0.000 0.912 16 E CB 0.897 30.592 29.700 -0.008 0.000 0.907 16 E HN 0.030 nan 8.360 nan 0.000 0.494 17 S N -0.290 115.315 115.700 -0.160 0.000 2.478 17 S HA 0.329 4.799 4.470 -0.000 0.000 0.312 17 S C 0.454 174.965 174.600 -0.148 0.000 1.094 17 S CA -0.685 57.361 58.200 -0.256 0.000 1.081 17 S CB 0.990 63.713 63.200 -0.796 0.000 1.007 17 S HN -0.001 nan 8.310 nan 0.000 0.475 18 R N 2.071 122.530 120.500 -0.068 0.000 2.081 18 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 18 R C 2.488 178.755 176.300 -0.054 0.000 1.131 18 R CA 1.958 58.034 56.100 -0.040 0.000 0.960 18 R CB -0.414 29.882 30.300 -0.007 0.000 0.856 18 R HN 0.814 nan 8.270 nan 0.000 0.436 19 S N 0.240 115.905 115.700 -0.058 0.000 2.383 19 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 19 S C 2.135 176.684 174.600 -0.085 0.000 1.026 19 S CA 1.147 59.312 58.200 -0.059 0.000 0.981 19 S CB -0.479 62.707 63.200 -0.024 0.000 0.818 19 S HN 0.058 nan 8.310 nan 0.000 0.472 20 V N 2.310 122.135 119.914 -0.148 0.000 2.407 20 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 20 V C 2.893 178.943 176.094 -0.074 0.000 1.055 20 V CA 2.092 64.315 62.300 -0.128 0.000 1.049 20 V CB -0.899 30.806 31.823 -0.196 0.000 0.662 20 V HN 0.513 nan 8.190 nan 0.000 0.455 21 R N 0.253 120.710 120.500 -0.072 0.000 2.066 21 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 21 R C 2.342 178.637 176.300 -0.009 0.000 1.131 21 R CA 1.542 57.621 56.100 -0.035 0.000 0.955 21 R CB -0.436 29.845 30.300 -0.032 0.000 0.851 21 R HN 0.465 nan 8.270 nan 0.000 0.432 22 A N 1.348 124.159 122.820 -0.014 0.000 1.877 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 22 A C 2.053 179.659 177.584 0.037 0.000 1.186 22 A CA 1.393 53.433 52.037 0.006 0.000 0.620 22 A CB -0.718 18.266 19.000 -0.027 0.000 0.822 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 L N 0.310 121.535 121.223 0.003 0.000 2.013 23 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 23 L C 2.157 179.097 176.870 0.116 0.000 1.073 23 L CA 2.683 57.550 54.840 0.045 0.000 0.753 23 L CB -0.774 41.278 42.059 -0.012 0.000 0.890 23 L HN 0.546 nan 8.230 nan 0.000 0.432 24 E N -1.214 119.017 120.200 0.053 0.000 2.106 24 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 24 E C 1.947 178.577 176.600 0.051 0.000 0.984 24 E CA 1.607 58.032 56.400 0.042 0.000 0.806 24 E CB -0.233 29.475 29.700 0.013 0.000 0.750 24 E HN 0.593 nan 8.360 nan 0.000 0.458 25 T N 1.270 115.863 114.554 0.065 0.000 2.708 25 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 25 T C 1.518 176.276 174.700 0.098 0.000 1.037 25 T CA 1.166 63.306 62.100 0.067 0.000 1.146 25 T CB -0.427 68.481 68.868 0.067 0.000 0.865 25 T HN 0.195 nan 8.240 nan 0.000 0.435 26 F N 2.019 121.979 119.950 0.016 0.000 2.091 26 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 26 F C 1.898 177.748 175.800 0.083 0.000 1.103 26 F CA 1.266 59.289 58.000 0.039 0.000 1.228 26 F CB -0.626 38.356 39.000 -0.031 0.000 0.984 26 F HN 0.055 nan 8.300 nan 0.000 0.477 27 L N 0.029 121.166 121.223 -0.143 0.000 2.046 27 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 27 L C 2.852 179.661 176.870 -0.102 0.000 1.077 27 L CA 1.164 55.892 54.840 -0.187 0.000 0.747 27 L CB -1.317 40.729 42.059 -0.022 0.000 0.896 27 L HN 0.294 nan 8.230 nan 0.000 0.432 28 A N -0.773 122.015 122.820 -0.053 0.000 1.902 28 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 28 A C 2.561 180.115 177.584 -0.050 0.000 1.181 28 A CA 2.118 54.135 52.037 -0.032 0.000 0.623 28 A CB -0.682 18.310 19.000 -0.012 0.000 0.818 28 A HN 0.382 nan 8.150 nan 0.000 0.443 29 S N -2.094 113.564 115.700 -0.069 0.000 2.368 29 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 29 S C 1.897 176.425 174.600 -0.120 0.000 1.029 29 S CA 1.494 59.652 58.200 -0.070 0.000 0.988 29 S CB -0.560 62.624 63.200 -0.026 0.000 0.838 29 S HN 0.624 nan 8.310 nan 0.000 0.462 30 Y N 2.355 122.456 120.300 -0.333 0.000 2.128 30 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 30 Y C 2.551 178.353 175.900 -0.163 0.000 1.154 30 Y CA 2.374 60.280 58.100 -0.323 0.000 1.149 30 Y CB -0.471 37.612 38.460 -0.627 0.000 0.976 30 Y HN 0.247 nan 8.280 nan 0.000 0.505 31 R N 1.201 121.699 120.500 -0.004 0.000 2.080 31 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 31 R C 2.264 178.512 176.300 -0.087 0.000 1.137 31 R CA 2.308 58.397 56.100 -0.019 0.000 0.943 31 R CB -1.007 29.300 30.300 0.013 0.000 0.846 31 R HN 0.606 nan 8.270 nan 0.000 0.431 32 E N -1.149 119.002 120.200 -0.082 0.000 2.097 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 32 E C 1.281 177.816 176.600 -0.108 0.000 1.000 32 E CA 2.038 58.392 56.400 -0.077 0.000 0.804 32 E CB -0.127 29.538 29.700 -0.059 0.000 0.740 32 E HN 0.471 nan 8.360 nan 0.000 0.454 33 T N 0.643 115.097 114.554 -0.166 0.000 2.857 33 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 33 T C 0.636 175.200 174.700 -0.226 0.000 1.048 33 T CA 0.869 62.854 62.100 -0.191 0.000 1.139 33 T CB 0.014 68.747 68.868 -0.225 0.000 0.874 33 T HN 0.107 nan 8.240 nan 0.000 0.455 34 N N 1.461 119.978 118.700 -0.305 0.000 2.813 34 N HA 0.183 4.923 4.740 -0.000 0.000 0.282 34 N C -2.282 173.147 175.510 -0.134 0.000 1.748 34 N CA -1.132 51.757 53.050 -0.269 0.000 0.860 34 N CB 1.591 39.785 38.487 -0.488 0.000 1.204 34 N HN 0.257 nan 8.380 nan 0.000 0.490 35 P HA -0.096 nan 4.420 nan 0.000 0.221 35 P C 0.915 178.203 177.300 -0.020 0.000 1.145 35 P CA 1.195 64.268 63.100 -0.045 0.000 0.795 35 P CB 0.336 32.012 31.700 -0.040 0.000 0.775 36 S N -3.089 112.599 115.700 -0.020 0.000 2.578 36 S HA 0.153 4.623 4.470 -0.000 0.000 0.231 36 S C 0.367 174.977 174.600 0.018 0.000 0.994 36 S CA -0.589 57.610 58.200 -0.001 0.000 0.956 36 S CB -0.511 62.685 63.200 -0.006 0.000 0.870 36 S HN -0.113 nan 8.310 nan 0.000 0.494 37 D N 3.021 123.443 120.400 0.036 0.000 2.423 37 D HA 0.156 4.796 4.640 -0.000 0.000 0.238 37 D C 0.012 176.366 176.300 0.090 0.000 1.142 37 D CA 0.352 54.404 54.000 0.087 0.000 0.884 37 D CB 0.506 41.423 40.800 0.195 0.000 1.199 37 D HN 0.428 nan 8.370 nan 0.000 0.438 38 E N 1.393 121.638 120.200 0.075 0.000 2.289 38 E HA 0.300 4.650 4.350 -0.000 0.000 0.278 38 E C -0.636 176.001 176.600 0.062 0.000 1.032 38 E CA -0.364 56.069 56.400 0.056 0.000 0.854 38 E CB 0.554 30.274 29.700 0.035 0.000 1.046 38 E HN 0.347 nan 8.360 nan 0.000 0.409 39 I N 4.192 124.790 120.570 0.047 0.000 2.410 39 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 39 I C -0.381 175.743 176.117 0.012 0.000 1.009 39 I CA -0.476 60.837 61.300 0.022 0.000 1.111 39 I CB 1.762 39.778 38.000 0.026 0.000 1.262 39 I HN 0.509 nan 8.210 nan 0.000 0.443 40 E N 6.783 126.984 120.200 0.003 0.000 2.165 40 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 40 E C -1.042 175.552 176.600 -0.010 0.000 0.889 40 E CA -0.790 55.612 56.400 0.004 0.000 0.756 40 E CB 1.448 31.156 29.700 0.013 0.000 1.131 40 E HN 0.372 nan 8.360 nan 0.000 0.411 41 I N 4.991 125.556 120.570 -0.009 0.000 2.342 41 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 41 I C -0.204 175.895 176.117 -0.029 0.000 1.010 41 I CA -0.691 60.595 61.300 -0.024 0.000 1.308 41 I CB 0.695 38.687 38.000 -0.012 0.000 1.400 41 I HN 0.515 nan 8.210 nan 0.000 0.488 42 L N 6.754 127.936 121.223 -0.068 0.000 2.295 42 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 42 L C -0.478 176.342 176.870 -0.083 0.000 1.018 42 L CA -0.070 54.725 54.840 -0.075 0.000 0.841 42 L CB 0.872 42.858 42.059 -0.122 0.000 1.218 42 L HN 0.431 nan 8.230 nan 0.000 0.424 43 D N 3.640 124.024 120.400 -0.027 0.000 2.467 43 D HA 0.110 4.750 4.640 -0.000 0.000 0.220 43 D C 1.159 177.469 176.300 0.016 0.000 1.103 43 D CA -0.230 53.776 54.000 0.010 0.000 0.886 43 D CB 1.326 42.152 40.800 0.043 0.000 1.025 43 D HN 0.419 nan 8.370 nan 0.000 0.514 44 V N 2.514 122.417 119.914 -0.019 0.000 3.078 44 V HA -0.095 4.025 4.120 -0.000 0.000 0.265 44 V C 1.113 177.087 176.094 -0.199 0.000 1.122 44 V CA 1.021 63.257 62.300 -0.106 0.000 1.141 44 V CB -1.337 30.389 31.823 -0.162 0.000 0.735 44 V HN 0.433 nan 8.190 nan 0.000 0.498 45 Y N 1.121 121.440 120.300 0.031 0.000 2.462 45 Y HA 0.673 5.223 4.550 -0.000 0.000 0.261 45 Y C 1.781 177.709 175.900 0.047 0.000 1.146 45 Y CA 0.042 58.172 58.100 0.050 0.000 1.283 45 Y CB 0.015 38.516 38.460 0.067 0.000 1.090 45 Y HN 0.319 nan 8.280 nan 0.000 0.526 46 A N 1.890 124.792 122.820 0.136 0.000 2.440 46 A HA 0.175 4.495 4.320 -0.000 0.000 0.251 46 A C -1.305 176.321 177.584 0.069 0.000 1.089 46 A CA -1.178 50.917 52.037 0.097 0.000 0.779 46 A CB 0.084 19.126 19.000 0.069 0.000 1.022 46 A HN 0.094 nan 8.150 nan 0.000 0.492 47 P HA -0.152 nan 4.420 nan 0.000 0.218 47 P C 0.628 177.953 177.300 0.041 0.000 1.149 47 P CA 1.239 64.369 63.100 0.051 0.000 0.817 47 P CB 0.224 31.953 31.700 0.049 0.000 0.785 48 E N -0.483 119.742 120.200 0.041 0.000 2.265 48 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 48 E C 1.899 178.521 176.600 0.036 0.000 0.996 48 E CA 1.366 57.788 56.400 0.036 0.000 0.832 48 E CB -1.353 28.367 29.700 0.034 0.000 0.756 48 E HN 0.278 nan 8.360 nan 0.000 0.491 49 T N 0.226 114.801 114.554 0.036 0.000 2.962 49 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 49 T C 0.310 175.033 174.700 0.038 0.000 1.088 49 T CA 0.593 62.714 62.100 0.034 0.000 1.127 49 T CB -0.474 68.409 68.868 0.024 0.000 0.883 49 T HN 0.276 nan 8.240 nan 0.000 0.493 53 E N 1.030 121.285 120.200 0.092 0.000 2.292 53 E HA 0.467 4.817 4.350 -0.000 0.000 0.272 53 E C -0.829 175.801 176.600 0.050 0.000 0.881 53 E CA -0.891 55.557 56.400 0.080 0.000 0.754 53 E CB 1.772 31.494 29.700 0.037 0.000 1.201 53 E HN 0.420 nan 8.360 nan 0.000 0.425 54 I N 4.979 125.596 120.570 0.079 0.000 2.578 54 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 54 I C -0.190 175.899 176.117 -0.048 0.000 1.126 54 I CA 0.596 61.891 61.300 -0.008 0.000 1.380 54 I CB -0.291 37.773 38.000 0.107 0.000 1.408 54 I HN 0.535 nan 8.210 nan 0.000 0.532 55 D N 4.173 124.497 120.400 -0.125 0.000 2.798 55 D HA 0.112 4.752 4.640 -0.000 0.000 0.308 55 D C 0.520 176.740 176.300 -0.134 0.000 1.187 55 D CA -0.648 53.294 54.000 -0.096 0.000 1.033 55 D CB 0.482 41.236 40.800 -0.076 0.000 1.445 55 D HN 0.260 nan 8.370 nan 0.000 0.550 56 E N 0.120 120.261 120.200 -0.099 0.000 2.051 56 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 56 E C 1.321 177.839 176.600 -0.136 0.000 0.991 56 E CA 1.333 57.675 56.400 -0.096 0.000 0.799 56 E CB 0.001 29.662 29.700 -0.065 0.000 0.748 56 E HN 0.563 nan 8.360 nan 0.000 0.449 57 E N 0.219 120.334 120.200 -0.142 0.000 2.085 57 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 57 E C 2.198 178.639 176.600 -0.266 0.000 0.994 57 E CA 1.044 57.345 56.400 -0.165 0.000 0.801 57 E CB -0.135 29.484 29.700 -0.134 0.000 0.743 57 E HN 0.135 nan 8.360 nan 0.000 0.453 58 L N 0.818 121.817 121.223 -0.374 0.000 2.023 58 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 58 L C 2.153 178.482 176.870 -0.901 0.000 1.073 58 L CA 1.404 55.812 54.840 -0.720 0.000 0.745 58 L CB -0.439 41.120 42.059 -0.832 0.000 0.900 58 L HN 0.092 nan 8.230 nan 0.000 0.435 59 L N -0.609 120.270 121.223 -0.573 0.000 2.043 59 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 59 L C 2.684 179.485 176.870 -0.116 0.000 1.075 59 L CA 1.724 56.415 54.840 -0.248 0.000 0.752 59 L CB -0.898 41.112 42.059 -0.083 0.000 0.891 59 L HN 0.518 nan 8.230 nan 0.000 0.432 60 S N -0.294 115.320 115.700 -0.143 0.000 2.383 60 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 60 S C 2.169 176.725 174.600 -0.073 0.000 1.026 60 S CA 0.669 58.822 58.200 -0.078 0.000 0.981 60 S CB -0.400 62.753 63.200 -0.077 0.000 0.818 60 S HN 0.340 nan 8.310 nan 0.000 0.472 61 A N 1.538 124.265 122.820 -0.155 0.000 1.877 61 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 61 A C 2.043 179.653 177.584 0.044 0.000 1.186 61 A CA 1.429 53.397 52.037 -0.114 0.000 0.620 61 A CB -1.248 17.621 19.000 -0.218 0.000 0.822 61 A HN 0.733 nan 8.150 nan 0.000 0.443 62 W N -0.272 120.998 121.300 -0.049 0.000 2.358 62 W HA -0.031 4.629 4.660 -0.000 0.000 0.303 62 W C 2.543 179.045 176.519 -0.029 0.000 1.208 62 W CA 0.641 57.958 57.345 -0.046 0.000 1.274 62 W CB -1.548 27.861 29.460 -0.084 0.000 1.138 62 W HN 0.417 nan 8.180 nan 0.000 0.515 63 G N 0.354 109.266 108.800 0.186 0.000 2.418 63 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 63 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 63 G C 1.795 176.737 174.900 0.069 0.000 1.158 63 G CA 1.831 46.992 45.100 0.100 0.000 0.771 63 G HN 0.247 nan 8.290 nan 0.000 0.545 64 A N 0.360 123.213 122.820 0.055 0.000 1.972 64 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 64 A C 2.416 180.035 177.584 0.058 0.000 1.169 64 A CA 1.239 53.298 52.037 0.037 0.000 0.635 64 A CB -0.313 18.692 19.000 0.008 0.000 0.810 64 A HN 0.371 nan 8.150 nan 0.000 0.446 65 L N -1.528 119.753 121.223 0.097 0.000 2.131 65 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 65 L C 2.777 179.693 176.870 0.078 0.000 1.087 65 L CA 0.933 55.839 54.840 0.111 0.000 0.767 65 L CB -0.376 41.788 42.059 0.174 0.000 0.917 65 L HN 0.298 nan 8.230 nan 0.000 0.441 66 R N 0.071 120.615 120.500 0.072 0.000 2.115 66 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 66 R C 2.115 178.433 176.300 0.030 0.000 1.111 66 R CA 1.121 57.245 56.100 0.041 0.000 0.976 66 R CB -0.285 30.036 30.300 0.035 0.000 0.870 66 R HN 0.298 nan 8.270 nan 0.000 0.445 67 A N -0.037 122.803 122.820 0.034 0.000 2.235 67 A HA 0.153 4.473 4.320 -0.000 0.000 0.208 67 A C 1.301 178.898 177.584 0.022 0.000 1.172 67 A CA 0.899 52.950 52.037 0.023 0.000 0.786 67 A CB -0.128 18.884 19.000 0.020 0.000 0.804 67 A HN 0.464 nan 8.150 nan 0.000 0.479 68 G N -2.209 106.609 108.800 0.029 0.000 2.141 68 G HA2 0.116 4.075 3.960 -0.000 0.000 0.231 68 G HA3 0.116 4.075 3.960 -0.000 0.000 0.231 68 G C 0.407 175.327 174.900 0.034 0.000 0.984 68 G CA 0.254 45.371 45.100 0.029 0.000 0.660 68 G HN 1.535 nan 8.290 nan 0.000 0.525 69 A N -0.103 122.740 122.820 0.038 0.000 2.366 69 A HA 0.837 5.157 4.320 -0.000 0.000 0.249 69 A C 0.989 178.609 177.584 0.059 0.000 1.084 69 A CA 0.881 52.941 52.037 0.037 0.000 0.794 69 A CB 0.520 19.534 19.000 0.023 0.000 1.034 69 A HN 2.096 nan 8.150 nan 0.000 0.491 70 A N 0.472 123.325 122.820 0.055 0.000 2.363 70 A HA 0.480 4.800 4.320 -0.000 0.000 0.270 70 A C 0.628 178.280 177.584 0.113 0.000 1.121 70 A CA -0.291 51.798 52.037 0.087 0.000 0.800 70 A CB -0.238 18.801 19.000 0.065 0.000 1.052 70 A HN 1.278 nan 8.150 nan 0.000 0.493 71 F N 1.382 121.346 119.950 0.023 0.000 2.147 71 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 71 F C 1.914 177.726 175.800 0.019 0.000 1.084 71 F CA 2.519 60.535 58.000 0.027 0.000 1.268 71 F CB 0.164 39.184 39.000 0.033 0.000 1.009 71 F HN 0.810 nan 8.300 nan 0.000 0.486 72 E N -0.884 119.356 120.200 0.067 0.000 2.347 72 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 72 E C 1.870 178.421 176.600 -0.082 0.000 1.008 72 E CA 1.244 57.634 56.400 -0.016 0.000 0.852 72 E CB -0.117 29.625 29.700 0.069 0.000 0.783 72 E HN 0.531 nan 8.360 nan 0.000 0.505 73 T N -1.582 112.928 114.554 -0.074 0.000 3.129 73 T HA 0.145 4.495 4.350 -0.000 0.000 0.251 73 T C 0.888 175.521 174.700 -0.112 0.000 1.117 73 T CA -0.181 61.877 62.100 -0.070 0.000 1.034 73 T CB -0.023 68.825 68.868 -0.033 0.000 0.968 73 T HN -0.083 nan 8.240 nan 0.000 0.526 74 L N 2.940 124.045 121.223 -0.197 0.000 2.452 74 L HA 0.342 4.682 4.340 -0.000 0.000 0.267 74 L C 1.195 177.945 176.870 -0.200 0.000 1.188 74 L CA -0.785 53.922 54.840 -0.221 0.000 0.821 74 L CB 0.497 42.346 42.059 -0.349 0.000 1.102 74 L HN 0.336 nan 8.230 nan 0.000 0.470 75 S N 0.523 116.131 115.700 -0.153 0.000 2.580 75 S HA -0.011 4.459 4.470 -0.000 0.000 0.266 75 S C 0.945 175.462 174.600 -0.138 0.000 1.354 75 S CA -0.463 57.664 58.200 -0.120 0.000 1.008 75 S CB 0.963 64.107 63.200 -0.093 0.000 0.898 75 S HN 0.615 nan 8.310 nan 0.000 0.555 76 E N 1.449 121.591 120.200 -0.097 0.000 2.153 76 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 76 E C 1.690 178.250 176.600 -0.067 0.000 0.988 76 E CA 0.989 57.342 56.400 -0.079 0.000 0.811 76 E CB -0.527 29.147 29.700 -0.042 0.000 0.746 76 E HN 0.691 nan 8.360 nan 0.000 0.466 77 N N 0.835 119.496 118.700 -0.065 0.000 2.120 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 77 N C 1.798 177.264 175.510 -0.074 0.000 1.024 77 N CA 0.982 53.999 53.050 -0.056 0.000 0.852 77 N CB -0.191 38.262 38.487 -0.056 0.000 1.003 77 N HN 0.298 nan 8.380 nan 0.000 0.424 78 Q N 0.200 119.933 119.800 -0.112 0.000 2.119 78 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 78 Q C 1.956 177.874 176.000 -0.137 0.000 0.972 78 Q CA 0.930 56.647 55.803 -0.143 0.000 0.847 78 Q CB -0.030 28.605 28.738 -0.170 0.000 0.903 78 Q HN 0.503 nan 8.270 nan 0.000 0.433 79 Q N 0.373 120.054 119.800 -0.198 0.000 2.046 79 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 79 Q C 2.082 178.160 176.000 0.129 0.000 0.975 79 Q CA 1.132 56.795 55.803 -0.234 0.000 0.836 79 Q CB 0.031 28.524 28.738 -0.407 0.000 0.896 79 Q HN 0.418 nan 8.270 nan 0.000 0.428 80 Q N 0.512 120.350 119.800 0.064 0.000 2.135 80 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 80 Q C 1.949 178.013 176.000 0.106 0.000 0.981 80 Q CA 1.253 57.113 55.803 0.096 0.000 0.856 80 Q CB 0.043 28.811 28.738 0.050 0.000 0.902 80 Q HN 0.219 nan 8.270 nan 0.000 0.425 81 K N -0.190 120.246 120.400 0.060 0.000 2.001 81 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 81 K C 2.119 178.793 176.600 0.124 0.000 1.048 81 K CA 1.235 57.554 56.287 0.054 0.000 0.932 81 K CB -0.118 32.353 32.500 -0.048 0.000 0.715 81 K HN -0.003 nan 8.250 nan 0.000 0.437 82 V N 1.566 121.552 119.914 0.120 0.000 2.324 82 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 82 V C 2.338 178.633 176.094 0.335 0.000 1.060 82 V CA 2.207 64.660 62.300 0.255 0.000 1.042 82 V CB -0.729 31.314 31.823 0.366 0.000 0.650 82 V HN 0.404 nan 8.190 nan 0.000 0.450 83 A N -0.129 122.874 122.820 0.305 0.000 1.898 83 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 83 A C 2.291 179.993 177.584 0.197 0.000 1.181 83 A CA 1.924 54.091 52.037 0.217 0.000 0.620 83 A CB -0.519 18.605 19.000 0.206 0.000 0.819 83 A HN 0.440 nan 8.150 nan 0.000 0.442 84 R N -0.751 119.866 120.500 0.196 0.000 2.080 84 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 84 R C 1.788 178.218 176.300 0.217 0.000 1.137 84 R CA 2.063 58.267 56.100 0.173 0.000 0.943 84 R CB -1.160 29.226 30.300 0.143 0.000 0.846 84 R HN 0.497 nan 8.270 nan 0.000 0.431 85 F N 1.151 121.177 119.950 0.127 0.000 2.065 85 F HA -0.296 4.230 4.527 -0.000 0.000 0.298 85 F C 1.789 177.676 175.800 0.144 0.000 1.112 85 F CA 2.142 60.236 58.000 0.156 0.000 1.212 85 F CB -0.327 38.820 39.000 0.245 0.000 0.975 85 F HN 0.147 nan 8.300 nan 0.000 0.476 86 N N 0.544 119.498 118.700 0.424 0.000 2.188 86 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 86 N C 1.717 177.304 175.510 0.129 0.000 1.018 86 N CA 1.486 54.695 53.050 0.265 0.000 0.858 86 N CB -0.510 38.106 38.487 0.215 0.000 0.989 86 N HN 0.502 nan 8.380 nan 0.000 0.426 87 E N 0.255 120.526 120.200 0.119 0.000 2.097 87 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 87 E C 1.681 178.327 176.600 0.077 0.000 1.000 87 E CA 0.785 57.237 56.400 0.086 0.000 0.804 87 E CB -0.052 29.701 29.700 0.087 0.000 0.740 87 E HN 0.145 nan 8.360 nan 0.000 0.454 88 L N 0.441 121.693 121.223 0.048 0.000 2.056 88 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 88 L C 2.412 179.303 176.870 0.035 0.000 1.078 88 L CA 1.639 56.510 54.840 0.051 0.000 0.749 88 L CB -0.663 41.386 42.059 -0.016 0.000 0.901 88 L HN 0.115 nan 8.230 nan 0.000 0.433 89 T N -1.032 113.485 114.554 -0.061 0.000 2.652 89 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 89 T C 1.479 176.247 174.700 0.114 0.000 1.039 89 T CA 1.621 63.715 62.100 -0.009 0.000 1.153 89 T CB -0.383 68.479 68.868 -0.011 0.000 0.863 89 T HN 0.286 nan 8.240 nan 0.000 0.428 90 D N 0.868 121.318 120.400 0.084 0.000 2.144 90 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 90 D C 2.205 178.552 176.300 0.077 0.000 0.984 90 D CA 0.994 55.035 54.000 0.069 0.000 0.834 90 D CB -0.478 40.352 40.800 0.050 0.000 0.955 90 D HN 0.525 nan 8.370 nan 0.000 0.465 91 Q N -0.363 119.504 119.800 0.112 0.000 2.061 91 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 91 Q C 2.171 178.268 176.000 0.161 0.000 0.984 91 Q CA 1.248 57.128 55.803 0.128 0.000 0.846 91 Q CB -0.335 28.498 28.738 0.158 0.000 0.902 91 Q HN 0.292 nan 8.270 nan 0.000 0.421 92 F N 0.746 120.768 119.950 0.120 0.000 2.134 92 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 92 F C 1.666 177.508 175.800 0.069 0.000 1.097 92 F CA 1.273 59.358 58.000 0.142 0.000 1.264 92 F CB -0.181 38.886 39.000 0.113 0.000 1.001 92 F HN 0.084 nan 8.300 nan 0.000 0.479 93 L N 0.136 121.294 121.223 -0.109 0.000 2.131 93 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 93 L C 2.720 179.472 176.870 -0.197 0.000 1.092 93 L CA 1.474 56.194 54.840 -0.200 0.000 0.759 93 L CB -0.898 41.149 42.059 -0.021 0.000 0.903 93 L HN 0.371 nan 8.230 nan 0.000 0.435 94 S N -0.254 115.379 115.700 -0.111 0.000 2.481 94 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 94 S C 1.050 175.591 174.600 -0.100 0.000 0.996 94 S CA 0.217 58.370 58.200 -0.079 0.000 0.942 94 S CB -0.318 62.867 63.200 -0.025 0.000 0.768 94 S HN 0.242 nan 8.310 nan 0.000 0.520 95 A N 1.411 124.137 122.820 -0.156 0.000 2.331 95 A HA 0.429 4.749 4.320 -0.000 0.000 0.283 95 A C 0.688 178.181 177.584 -0.151 0.000 1.142 95 A CA -0.473 51.492 52.037 -0.119 0.000 0.812 95 A CB 0.376 19.326 19.000 -0.082 0.000 1.074 95 A HN 0.308 nan 8.150 nan 0.000 0.497 96 D N 0.964 121.313 120.400 -0.085 0.000 2.249 96 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 96 D C 0.065 176.320 176.300 -0.076 0.000 0.962 96 D CA 1.361 55.312 54.000 -0.082 0.000 0.860 96 D CB 0.314 41.084 40.800 -0.051 0.000 0.955 96 D HN 0.568 nan 8.370 nan 0.000 0.505 97 K N 0.152 120.532 120.400 -0.034 0.000 2.498 97 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 97 K C -1.291 175.387 176.600 0.131 0.000 0.933 97 K CA -0.617 55.685 56.287 0.026 0.000 0.806 97 K CB 3.596 36.075 32.500 -0.034 0.000 1.301 97 K HN -0.290 nan 8.250 nan 0.000 0.432 98 V N 1.597 121.658 119.914 0.244 0.000 2.638 98 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 98 V C -1.022 175.132 176.094 0.100 0.000 1.052 98 V CA -0.990 61.418 62.300 0.179 0.000 0.885 98 V CB 1.849 33.835 31.823 0.272 0.000 0.999 98 V HN 0.541 nan 8.190 nan 0.000 0.424 99 V N 6.390 126.268 119.914 -0.061 0.000 2.495 99 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 99 V C -0.689 175.270 176.094 -0.225 0.000 1.031 99 V CA -0.371 61.773 62.300 -0.260 0.000 0.871 99 V CB 1.596 33.170 31.823 -0.415 0.000 0.988 99 V HN 0.773 nan 8.190 nan 0.000 0.432 100 I N 6.542 126.987 120.570 -0.209 0.000 2.378 100 I HA 0.773 4.943 4.170 -0.000 0.000 0.291 100 I C 0.135 176.211 176.117 -0.067 0.000 0.992 100 I CA -0.542 60.657 61.300 -0.168 0.000 1.154 100 I CB 1.858 39.769 38.000 -0.149 0.000 1.315 100 I HN 0.728 nan 8.210 nan 0.000 0.448 101 A N 6.981 129.753 122.820 -0.081 0.000 2.330 101 A HA 0.818 5.138 4.320 -0.000 0.000 0.313 101 A C -0.872 176.702 177.584 -0.017 0.000 1.124 101 A CA -0.526 51.478 52.037 -0.054 0.000 0.774 101 A CB 0.974 19.927 19.000 -0.078 0.000 1.198 101 A HN 0.840 nan 8.150 nan 0.000 0.465 102 N N 2.177 120.869 118.700 -0.013 0.000 2.859 102 N HA 0.519 5.259 4.740 -0.000 0.000 0.250 102 N C -3.682 171.749 175.510 -0.133 0.000 1.341 102 N CA -1.280 51.721 53.050 -0.081 0.000 0.881 102 N CB 2.204 40.641 38.487 -0.084 0.000 1.516 102 N HN 0.313 nan 8.380 nan 0.000 0.503 106 N N 3.107 121.917 118.700 0.182 0.000 2.727 106 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 106 N C 0.434 175.980 175.510 0.059 0.000 1.040 106 N CA 1.535 54.641 53.050 0.093 0.000 0.712 106 N CB -1.334 37.183 38.487 0.051 0.000 0.912 106 N HN 0.845 nan 8.380 nan 0.000 0.545 107 L N -3.991 117.280 121.223 0.080 0.000 3.839 107 L HA -0.316 4.024 4.340 -0.000 0.000 0.416 107 L C 0.573 177.473 176.870 0.049 0.000 1.195 107 L CA 1.081 55.978 54.840 0.096 0.000 0.946 107 L CB -1.380 40.846 42.059 0.278 0.000 1.891 107 L HN 0.604 nan 8.230 nan 0.000 0.963 108 N N -1.350 117.354 118.700 0.007 0.000 3.106 108 N HA 0.567 5.307 4.740 -0.000 0.000 0.253 108 N C -0.762 174.751 175.510 0.006 0.000 1.506 108 N CA 0.064 53.093 53.050 -0.035 0.000 0.876 108 N CB 1.842 40.250 38.487 -0.131 0.000 1.452 108 N HN -0.052 nan 8.380 nan 0.000 0.542 109 V N -0.142 119.773 119.914 0.002 0.000 2.881 109 V HA 0.599 4.719 4.120 -0.000 0.000 0.303 109 V C -2.130 173.985 176.094 0.035 0.000 1.070 109 V CA -1.208 61.109 62.300 0.028 0.000 1.074 109 V CB 0.038 31.918 31.823 0.095 0.000 1.012 109 V HN 0.552 nan 8.190 nan 0.000 0.482 110 P HA 0.112 nan 4.420 nan 0.000 0.268 110 P C 1.305 178.699 177.300 0.157 0.000 1.208 110 P CA 0.669 63.840 63.100 0.118 0.000 0.777 110 P CB 0.337 32.009 31.700 -0.048 0.000 0.875 111 T N 0.140 114.826 114.554 0.220 0.000 2.653 111 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 111 T C 1.519 176.256 174.700 0.061 0.000 1.035 111 T CA 1.309 63.487 62.100 0.130 0.000 1.154 111 T CB -0.565 68.387 68.868 0.140 0.000 0.862 111 T HN 0.332 nan 8.240 nan 0.000 0.441 112 R N 0.230 120.726 120.500 -0.006 0.000 2.193 112 R HA 0.212 4.552 4.340 -0.000 0.000 0.213 112 R C 2.384 178.661 176.300 -0.039 0.000 1.055 112 R CA 0.625 56.612 56.100 -0.189 0.000 0.995 112 R CB -0.469 29.371 30.300 -0.767 0.000 0.893 112 R HN 0.344 nan 8.270 nan 0.000 0.459 113 L N 1.624 122.873 121.223 0.044 0.000 2.072 113 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 113 L C 2.184 179.160 176.870 0.177 0.000 1.079 113 L CA 1.822 56.734 54.840 0.120 0.000 0.752 113 L CB -0.437 41.678 42.059 0.095 0.000 0.906 113 L HN -0.123 nan 8.230 nan 0.000 0.436 114 K N -0.025 120.453 120.400 0.130 0.000 2.097 114 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 114 K C 1.961 178.623 176.600 0.103 0.000 1.049 114 K CA 1.336 57.703 56.287 0.132 0.000 0.933 114 K CB -0.274 32.262 32.500 0.060 0.000 0.717 114 K HN 0.457 nan 8.250 nan 0.000 0.442 115 A N 0.328 123.198 122.820 0.083 0.000 1.883 115 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 115 A C 2.037 179.662 177.584 0.069 0.000 1.186 115 A CA 1.673 53.755 52.037 0.075 0.000 0.624 115 A CB -1.107 17.922 19.000 0.047 0.000 0.822 115 A HN 0.627 nan 8.150 nan 0.000 0.444 116 W N 0.659 121.918 121.300 -0.068 0.000 2.335 116 W HA -0.184 4.476 4.660 -0.000 0.000 0.311 116 W C 2.064 178.505 176.519 -0.131 0.000 1.213 116 W CA 2.215 59.495 57.345 -0.108 0.000 1.274 116 W CB -0.601 28.800 29.460 -0.099 0.000 1.148 116 W HN 0.106 nan 8.180 nan 0.000 0.498 117 V N 1.328 121.156 119.914 -0.144 0.000 2.324 117 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 117 V C 2.088 177.987 176.094 -0.325 0.000 1.060 117 V CA 2.457 64.553 62.300 -0.339 0.000 1.042 117 V CB -1.009 30.774 31.823 -0.066 0.000 0.650 117 V HN 0.116 nan 8.190 nan 0.000 0.450 118 D N 0.195 120.516 120.400 -0.132 0.000 2.182 118 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 118 D C 2.328 178.568 176.300 -0.100 0.000 0.986 118 D CA 1.986 55.985 54.000 -0.001 0.000 0.847 118 D CB -0.352 40.554 40.800 0.177 0.000 0.942 118 D HN 0.670 nan 8.370 nan 0.000 0.467 119 T N -1.052 113.208 114.554 -0.489 0.000 3.055 119 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 119 T C 1.989 176.298 174.700 -0.652 0.000 1.111 119 T CA 0.453 61.996 62.100 -0.928 0.000 1.118 119 T CB -0.389 67.933 68.868 -0.910 0.000 0.909 119 T HN 0.403 nan 8.240 nan 0.000 0.501 120 I N -2.344 117.800 120.570 -0.710 0.000 3.956 120 I HA 0.493 4.663 4.170 -0.000 0.000 0.333 120 I C 0.242 176.118 176.117 -0.402 0.000 1.302 120 I CA -0.482 60.385 61.300 -0.722 0.000 1.122 120 I CB 0.009 37.151 38.000 -1.429 0.000 1.013 120 I HN -0.075 nan 8.210 nan 0.000 0.405 121 N N 1.520 120.095 118.700 -0.207 0.000 2.936 121 N HA 0.429 5.169 4.740 -0.000 0.000 0.243 121 N C -1.563 174.106 175.510 0.265 0.000 1.149 121 N CA -0.196 52.877 53.050 0.037 0.000 0.914 121 N CB 1.238 39.674 38.487 -0.085 0.000 1.179 121 N HN 0.077 nan 8.380 nan 0.000 0.502 122 V N 1.450 121.529 119.914 0.274 0.000 2.482 122 V HA 0.606 4.726 4.120 -0.000 0.000 0.295 122 V C 0.006 175.958 176.094 -0.237 0.000 1.026 122 V CA -1.308 61.043 62.300 0.085 0.000 0.856 122 V CB 1.431 33.289 31.823 0.058 0.000 1.001 122 V HN 0.594 nan 8.190 nan 0.000 0.424 123 A N 3.562 126.070 122.820 -0.520 0.000 2.492 123 A HA 0.561 4.881 4.320 -0.000 0.000 0.254 123 A C 1.469 178.768 177.584 -0.475 0.000 1.091 123 A CA 0.896 52.352 52.037 -0.968 0.000 0.768 123 A CB -0.295 18.328 19.000 -0.629 0.000 1.028 123 A HN 2.227 nan 8.150 nan 0.000 0.498 124 G N 2.142 110.670 108.800 -0.454 0.000 2.194 124 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 124 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 124 G C 0.823 175.624 174.900 -0.164 0.000 0.987 124 G CA 0.760 45.717 45.100 -0.238 0.000 0.635 124 G HN 0.758 nan 8.290 nan 0.000 0.520 125 K N -1.062 119.243 120.400 -0.160 0.000 2.412 125 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 125 K C 2.236 178.830 176.600 -0.010 0.000 1.275 125 K CA 1.161 57.412 56.287 -0.060 0.000 0.910 125 K CB 0.352 32.841 32.500 -0.019 0.000 1.346 125 K HN 0.406 nan 8.250 nan 0.000 0.490 126 T N -1.221 113.342 114.554 0.015 0.000 2.975 126 T HA 0.259 4.609 4.350 -0.000 0.000 0.257 126 T C 0.119 174.906 174.700 0.145 0.000 1.003 126 T CA -0.527 61.643 62.100 0.116 0.000 0.932 126 T CB -0.093 68.877 68.868 0.170 0.000 1.087 126 T HN 0.153 nan 8.240 nan 0.000 0.512 127 F N 0.699 120.579 119.950 -0.117 0.000 2.713 127 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 127 F C -1.961 173.713 175.800 -0.211 0.000 1.141 127 F CA -1.278 56.589 58.000 -0.222 0.000 0.939 127 F CB 1.424 40.216 39.000 -0.346 0.000 1.325 127 F HN 0.167 nan 8.300 nan 0.000 0.453 128 Q N 1.422 121.089 119.800 -0.222 0.000 2.375 128 Q HA 0.504 4.844 4.340 -0.000 0.000 0.271 128 Q C -2.163 173.783 176.000 -0.089 0.000 1.074 128 Q CA -1.010 54.633 55.803 -0.266 0.000 0.808 128 Q CB 2.469 31.133 28.738 -0.123 0.000 1.327 128 Q HN 0.728 nan 8.270 nan 0.000 0.441 129 Y N 1.633 121.956 120.300 0.038 0.000 2.402 129 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 129 Y C 0.869 176.795 175.900 0.043 0.000 1.076 129 Y CA 0.436 58.601 58.100 0.108 0.000 1.299 129 Y CB 1.181 39.695 38.460 0.089 0.000 1.197 129 Y HN 0.800 nan 8.280 nan 0.000 0.517 130 T N -1.448 113.216 114.554 0.184 0.000 2.858 130 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 130 T C 0.879 175.638 174.700 0.098 0.000 1.052 130 T CA -0.497 61.666 62.100 0.104 0.000 1.009 130 T CB 1.458 70.358 68.868 0.054 0.000 1.241 130 T HN 0.555 nan 8.240 nan 0.000 0.542 131 A N -0.503 122.354 122.820 0.062 0.000 2.209 131 A HA 0.150 4.470 4.320 -0.000 0.000 0.212 131 A C 1.584 179.197 177.584 0.048 0.000 1.158 131 A CA 0.766 52.833 52.037 0.049 0.000 0.742 131 A CB -0.811 18.208 19.000 0.032 0.000 0.790 131 A HN 0.887 nan 8.150 nan 0.000 0.472 132 E N -0.955 119.275 120.200 0.050 0.000 2.476 132 E HA 0.386 4.736 4.350 -0.000 0.000 0.196 132 E C 0.777 177.412 176.600 0.059 0.000 1.029 132 E CA 0.166 56.592 56.400 0.044 0.000 0.896 132 E CB 0.268 29.985 29.700 0.029 0.000 1.012 132 E HN 0.658 nan 8.360 nan 0.000 0.475 133 G N 2.119 110.972 108.800 0.088 0.000 2.685 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.387 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.387 133 G C -2.838 172.133 174.900 0.118 0.000 1.324 133 G CA -1.255 43.919 45.100 0.123 0.000 0.878 133 G HN -0.074 nan 8.290 nan 0.000 0.527 134 P HA 0.371 nan 4.420 nan 0.000 0.268 134 P C -0.311 176.928 177.300 -0.102 0.000 1.205 134 P CA 0.286 63.416 63.100 0.050 0.000 0.771 134 P CB 0.598 32.343 31.700 0.074 0.000 0.858 135 K N 3.657 123.990 120.400 -0.112 0.000 2.316 135 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 135 K C -2.455 174.029 176.600 -0.195 0.000 0.934 135 K CA -2.395 53.798 56.287 -0.157 0.000 0.802 135 K CB 1.637 34.092 32.500 -0.076 0.000 1.171 135 K HN 0.333 nan 8.250 nan 0.000 0.426 136 P HA -0.005 nan 4.420 nan 0.000 0.267 136 P C -0.143 177.110 177.300 -0.078 0.000 1.200 136 P CA 0.146 63.145 63.100 -0.169 0.000 0.772 136 P CB 0.780 32.398 31.700 -0.138 0.000 0.855 137 L N 0.406 121.608 121.223 -0.035 0.000 2.858 137 L HA 0.131 4.470 4.340 -0.000 0.000 0.251 137 L C 1.281 178.146 176.870 -0.008 0.000 1.149 137 L CA 0.249 55.073 54.840 -0.027 0.000 0.955 137 L CB 0.330 42.368 42.059 -0.034 0.000 1.289 137 L HN 0.468 nan 8.230 nan 0.000 0.542 138 T N -2.095 112.466 114.554 0.012 0.000 2.940 138 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 138 T C -0.137 174.560 174.700 -0.005 0.000 1.033 138 T CA -0.479 61.626 62.100 0.007 0.000 1.033 138 T CB 2.326 71.221 68.868 0.043 0.000 1.079 138 T HN 0.093 nan 8.240 nan 0.000 0.496 139 S N -0.515 115.173 115.700 -0.019 0.000 2.579 139 S HA 0.723 5.193 4.470 -0.000 0.000 0.272 139 S C 0.843 175.427 174.600 -0.026 0.000 1.141 139 S CA -0.253 57.937 58.200 -0.018 0.000 0.843 139 S CB 1.024 64.212 63.200 -0.020 0.000 1.122 139 S HN 2.318 nan 8.310 nan 0.000 0.468 140 G N 0.815 109.603 108.800 -0.020 0.000 2.234 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 140 G C -0.105 174.771 174.900 -0.039 0.000 0.987 140 G CA 0.481 45.563 45.100 -0.029 0.000 0.625 140 G HN 0.863 nan 8.290 nan 0.000 0.532 141 K N 0.699 121.079 120.400 -0.034 0.000 2.202 141 K HA 0.526 4.846 4.320 -0.000 0.000 0.264 141 K C 0.233 176.832 176.600 -0.001 0.000 1.010 141 K CA 0.080 56.345 56.287 -0.037 0.000 0.940 141 K CB 0.749 33.221 32.500 -0.046 0.000 0.983 141 K HN 0.235 nan 8.250 nan 0.000 0.475 142 K N 0.632 121.022 120.400 -0.017 0.000 2.259 142 K HA 0.616 4.936 4.320 -0.000 0.000 0.249 142 K C -1.124 175.606 176.600 0.217 0.000 0.942 142 K CA -0.886 55.413 56.287 0.021 0.000 0.816 142 K CB 2.160 34.505 32.500 -0.258 0.000 1.155 142 K HN 0.635 nan 8.250 nan 0.000 0.428 143 A N 2.029 125.042 122.820 0.322 0.000 2.414 143 A HA 0.680 5.000 4.320 -0.000 0.000 0.306 143 A C -1.827 175.856 177.584 0.164 0.000 1.054 143 A CA -0.697 51.522 52.037 0.303 0.000 0.724 143 A CB 1.228 20.335 19.000 0.178 0.000 1.267 143 A HN 0.553 nan 8.150 nan 0.000 0.418 144 L N 1.728 122.827 121.223 -0.206 0.000 2.356 144 L HA 0.486 4.826 4.340 -0.000 0.000 0.277 144 L C -0.601 176.032 176.870 -0.396 0.000 0.996 144 L CA -0.077 54.397 54.840 -0.610 0.000 0.822 144 L CB 1.453 42.639 42.059 -1.456 0.000 1.256 144 L HN 0.817 nan 8.230 nan 0.000 0.413 145 H N 6.049 124.864 119.070 -0.425 0.000 2.623 145 H HA 0.472 5.028 4.556 -0.000 0.000 0.299 145 H C -0.970 174.114 175.328 -0.406 0.000 1.052 145 H CA -0.823 55.054 56.048 -0.285 0.000 1.231 145 H CB 0.898 30.620 29.762 -0.067 0.000 1.389 145 H HN 0.633 nan 8.280 nan 0.000 0.469 146 I N 5.329 125.707 120.570 -0.320 0.000 2.304 146 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 146 I C -0.253 175.681 176.117 -0.304 0.000 1.018 146 I CA -0.004 61.061 61.300 -0.392 0.000 1.260 146 I CB 1.334 39.139 38.000 -0.325 0.000 1.390 146 I HN 0.550 nan 8.210 nan 0.000 0.475 147 Q N 4.732 124.364 119.800 -0.280 0.000 2.305 147 Q HA 0.413 4.753 4.340 -0.000 0.000 0.271 147 Q C -1.409 174.599 176.000 0.013 0.000 1.046 147 Q CA -0.473 55.256 55.803 -0.122 0.000 0.798 147 Q CB 2.457 31.079 28.738 -0.192 0.000 1.286 147 Q HN 0.636 nan 8.270 nan 0.000 0.435 148 S N 2.956 118.649 115.700 -0.012 0.000 2.489 148 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 148 S C -1.052 173.552 174.600 0.007 0.000 1.151 148 S CA -0.540 57.667 58.200 0.011 0.000 1.082 148 S CB 0.550 63.757 63.200 0.011 0.000 1.019 148 S HN 0.652 nan 8.310 nan 0.000 0.492 149 N N 2.164 120.868 118.700 0.007 0.000 2.238 149 N HA 0.343 5.083 4.740 -0.000 0.000 0.302 149 N C 0.946 176.437 175.510 -0.032 0.000 1.072 149 N CA -0.544 52.524 53.050 0.030 0.000 0.792 149 N CB 1.465 40.020 38.487 0.113 0.000 1.425 149 N HN 0.669 nan 8.380 nan 0.000 0.478 150 G N 0.629 109.424 108.800 -0.008 0.000 2.433 150 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 150 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 150 G C 0.675 175.275 174.900 -0.501 0.000 1.186 150 G CA 0.980 45.998 45.100 -0.136 0.000 0.779 150 G HN 0.585 nan 8.290 nan 0.000 0.543 151 G N -1.340 107.157 108.800 -0.506 0.000 2.522 151 G HA2 0.498 4.458 3.960 -0.000 0.000 0.304 151 G HA3 0.498 4.458 3.960 -0.000 0.000 0.304 151 G C -1.156 173.390 174.900 -0.589 0.000 1.210 151 G CA -1.029 43.591 45.100 -0.800 0.000 0.960 151 G HN 0.067 nan 8.290 nan 0.000 0.497 152 F N 0.402 120.156 119.950 -0.326 0.000 2.390 152 F HA 0.393 4.920 4.527 -0.000 0.000 0.361 152 F C -0.205 175.382 175.800 -0.355 0.000 1.124 152 F CA -0.147 57.744 58.000 -0.181 0.000 1.149 152 F CB 0.772 39.739 39.000 -0.056 0.000 1.160 152 F HN 0.205 nan 8.300 nan 0.000 0.501 153 Y N 1.100 121.450 120.300 0.085 0.000 2.534 153 Y HA 0.355 4.905 4.550 -0.000 0.000 0.329 153 Y C 0.728 176.631 175.900 0.006 0.000 1.154 153 Y CA -0.906 57.195 58.100 0.001 0.000 1.192 153 Y CB 1.046 39.446 38.460 -0.100 0.000 1.275 153 Y HN 0.331 nan 8.280 nan 0.000 0.491 154 E N 1.127 121.406 120.200 0.132 0.000 2.411 154 E HA 0.202 4.552 4.350 -0.000 0.000 0.228 154 E C 1.085 177.709 176.600 0.040 0.000 1.169 154 E CA 0.186 56.632 56.400 0.077 0.000 1.421 154 E CB -0.046 29.684 29.700 0.050 0.000 1.333 154 E HN 0.943 nan 8.360 nan 0.000 0.434 155 G N 1.439 110.219 108.800 -0.033 0.000 2.175 155 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.265 155 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.265 155 G C 0.991 175.818 174.900 -0.121 0.000 0.979 155 G CA 0.731 45.739 45.100 -0.153 0.000 0.663 155 G HN 0.370 nan 8.290 nan 0.000 0.533 156 K N 0.864 121.226 120.400 -0.063 0.000 2.372 156 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 156 K C 0.772 177.291 176.600 -0.135 0.000 1.022 156 K CA 0.259 56.507 56.287 -0.066 0.000 1.125 156 K CB 0.284 32.767 32.500 -0.027 0.000 0.855 156 K HN 0.740 nan 8.250 nan 0.000 0.524 157 D N -0.103 120.179 120.400 -0.196 0.000 2.382 157 D HA -0.066 4.573 4.640 -0.000 0.000 0.240 157 D C 0.742 176.917 176.300 -0.208 0.000 1.146 157 D CA -0.063 53.722 54.000 -0.357 0.000 0.897 157 D CB 0.628 40.997 40.800 -0.718 0.000 1.197 157 D HN -0.079 nan 8.370 nan 0.000 0.432 158 F N 0.993 120.853 119.950 -0.150 0.000 2.091 158 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 158 F C 2.824 178.604 175.800 -0.033 0.000 1.103 158 F CA 1.746 59.703 58.000 -0.073 0.000 1.228 158 F CB -0.460 38.492 39.000 -0.080 0.000 0.984 158 F HN 0.544 nan 8.300 nan 0.000 0.477 159 A N 0.127 123.022 122.820 0.126 0.000 1.858 159 A HA -0.230 4.089 4.320 -0.000 0.000 0.216 159 A C 2.342 180.056 177.584 0.216 0.000 1.190 159 A CA 2.313 54.433 52.037 0.139 0.000 0.617 159 A CB -1.267 17.771 19.000 0.064 0.000 0.827 159 A HN 0.422 nan 8.150 nan 0.000 0.443 160 S N -0.547 115.240 115.700 0.144 0.000 2.383 160 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 160 S C 1.975 176.670 174.600 0.159 0.000 1.026 160 S CA 1.328 59.674 58.200 0.243 0.000 0.981 160 S CB -0.585 62.623 63.200 0.014 0.000 0.818 160 S HN 0.663 nan 8.310 nan 0.000 0.472 161 Q N -0.260 119.595 119.800 0.091 0.000 2.061 161 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 161 Q C 2.020 178.091 176.000 0.118 0.000 0.984 161 Q CA 1.848 57.704 55.803 0.087 0.000 0.846 161 Q CB -0.452 28.323 28.738 0.062 0.000 0.902 161 Q HN 0.738 nan 8.270 nan 0.000 0.421 162 Y N 1.326 121.647 120.300 0.034 0.000 2.097 162 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 162 Y C 1.997 177.881 175.900 -0.028 0.000 1.152 162 Y CA 1.326 59.428 58.100 0.004 0.000 1.136 162 Y CB -0.248 38.217 38.460 0.008 0.000 0.975 162 Y HN 0.054 nan 8.280 nan 0.000 0.498 163 I N 0.831 121.338 120.570 -0.106 0.000 2.226 163 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 163 I C 2.430 178.431 176.117 -0.194 0.000 1.100 163 I CA 1.791 62.931 61.300 -0.267 0.000 1.374 163 I CB -1.230 36.530 38.000 -0.400 0.000 1.057 163 I HN 0.308 nan 8.210 nan 0.000 0.413 164 K N 1.046 121.409 120.400 -0.062 0.000 2.097 164 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 164 K C 2.203 178.777 176.600 -0.044 0.000 1.050 164 K CA 1.356 57.637 56.287 -0.011 0.000 0.938 164 K CB 0.042 32.581 32.500 0.064 0.000 0.718 164 K HN 0.218 nan 8.250 nan 0.000 0.442 165 A N 1.702 124.477 122.820 -0.076 0.000 1.883 165 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 165 A C 2.052 179.554 177.584 -0.137 0.000 1.186 165 A CA 1.403 53.391 52.037 -0.083 0.000 0.624 165 A CB -0.501 18.456 19.000 -0.071 0.000 0.822 165 A HN 0.292 nan 8.150 nan 0.000 0.444 166 I N -0.213 120.175 120.570 -0.303 0.000 2.202 166 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 166 I C 2.519 178.551 176.117 -0.141 0.000 1.091 166 I CA 1.221 62.327 61.300 -0.322 0.000 1.368 166 I CB -1.256 36.410 38.000 -0.556 0.000 1.058 166 I HN 0.304 nan 8.210 nan 0.000 0.410 167 L N 0.472 121.620 121.223 -0.125 0.000 2.017 167 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 167 L C 2.345 179.232 176.870 0.028 0.000 1.073 167 L CA 1.265 56.086 54.840 -0.031 0.000 0.745 167 L CB -0.777 41.287 42.059 0.009 0.000 0.894 167 L HN 0.264 nan 8.230 nan 0.000 0.432 168 N N 0.102 118.818 118.700 0.028 0.000 2.104 168 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 168 N C 1.705 177.245 175.510 0.050 0.000 1.024 168 N CA 1.447 54.522 53.050 0.042 0.000 0.853 168 N CB -0.593 37.919 38.487 0.042 0.000 1.008 168 N HN 0.217 nan 8.380 nan 0.000 0.424 169 F N 2.099 121.985 119.950 -0.107 0.000 2.161 169 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 169 F C 1.865 177.596 175.800 -0.116 0.000 1.089 169 F CA 1.044 58.958 58.000 -0.144 0.000 1.282 169 F CB -0.183 38.674 39.000 -0.238 0.000 1.010 169 F HN 0.060 nan 8.300 nan 0.000 0.485 170 I N -2.496 118.070 120.570 -0.006 0.000 3.812 170 I HA 0.412 4.582 4.170 -0.000 0.000 0.320 170 I C 1.318 177.435 176.117 0.001 0.000 1.276 170 I CA 0.736 62.016 61.300 -0.034 0.000 1.164 170 I CB -0.610 37.429 38.000 0.065 0.000 1.009 170 I HN 0.267 nan 8.210 nan 0.000 0.431 171 G N 1.422 110.212 108.800 -0.018 0.000 2.159 171 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.227 171 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.227 171 G C 0.087 175.011 174.900 0.041 0.000 0.986 171 G CA -0.004 45.096 45.100 -0.000 0.000 0.651 171 G HN 0.276 nan 8.290 nan 0.000 0.523 172 V N 2.928 122.888 119.914 0.078 0.000 2.338 172 V HA 0.265 4.385 4.120 -0.000 0.000 0.255 172 V C 1.370 177.504 176.094 0.066 0.000 1.082 172 V CA 0.376 62.731 62.300 0.092 0.000 0.951 172 V CB 0.855 32.772 31.823 0.156 0.000 1.102 172 V HN 0.536 nan 8.190 nan 0.000 0.489 173 D N 3.079 123.509 120.400 0.049 0.000 2.333 173 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 173 D C 0.422 176.757 176.300 0.059 0.000 0.984 173 D CA 0.070 54.097 54.000 0.045 0.000 0.873 173 D CB 0.629 41.447 40.800 0.030 0.000 0.935 173 D HN 0.607 nan 8.370 nan 0.000 0.521 174 Q N 1.059 120.900 119.800 0.069 0.000 2.368 174 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 174 Q C -1.113 174.957 176.000 0.117 0.000 0.980 174 Q CA -0.439 55.417 55.803 0.089 0.000 0.887 174 Q CB 2.553 31.340 28.738 0.081 0.000 1.221 174 Q HN -0.029 nan 8.270 nan 0.000 0.458 175 V N 3.260 123.240 119.914 0.111 0.000 2.357 175 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 175 V C -0.551 175.598 176.094 0.091 0.000 1.015 175 V CA -0.862 61.502 62.300 0.105 0.000 0.827 175 V CB 1.464 33.342 31.823 0.091 0.000 1.018 175 V HN 0.691 nan 8.190 nan 0.000 0.432 176 D N 3.129 123.556 120.400 0.043 0.000 2.283 176 D HA 0.609 5.249 4.640 -0.000 0.000 0.248 176 D C 0.343 176.519 176.300 -0.207 0.000 1.072 176 D CA 0.211 54.186 54.000 -0.041 0.000 0.929 176 D CB 2.549 43.276 40.800 -0.121 0.000 1.182 176 D HN 0.670 nan 8.370 nan 0.000 0.433 177 G N 0.194 108.850 108.800 -0.239 0.000 2.542 177 G HA2 0.507 4.467 3.960 -0.000 0.000 0.311 177 G HA3 0.507 4.467 3.960 -0.000 0.000 0.311 177 G C -1.588 172.832 174.900 -0.799 0.000 1.298 177 G CA -0.451 44.257 45.100 -0.654 0.000 0.973 177 G HN 0.282 nan 8.290 nan 0.000 0.487 178 L N 1.785 122.351 121.223 -1.095 0.000 2.415 178 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 178 L C -1.870 174.547 176.870 -0.754 0.000 0.984 178 L CA -1.522 52.934 54.840 -0.639 0.000 0.853 178 L CB 0.640 42.499 42.059 -0.333 0.000 1.215 178 L HN 0.288 nan 8.230 nan 0.000 0.419 179 F N 5.684 125.607 119.950 -0.044 0.000 2.427 179 F HA 0.565 5.092 4.527 -0.000 0.000 0.346 179 F C 0.115 175.901 175.800 -0.023 0.000 1.120 179 F CA -0.870 57.093 58.000 -0.061 0.000 1.033 179 F CB 1.345 40.327 39.000 -0.029 0.000 1.126 179 F HN 0.233 nan 8.300 nan 0.000 0.462 180 I N 3.533 124.168 120.570 0.109 0.000 2.347 180 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 180 I C -0.392 175.725 176.117 -0.001 0.000 1.058 180 I CA -0.017 61.310 61.300 0.044 0.000 1.202 180 I CB 0.216 38.222 38.000 0.010 0.000 1.386 180 I HN 0.547 nan 8.210 nan 0.000 0.475 181 E N 3.676 123.843 120.200 -0.056 0.000 2.277 181 E HA 0.656 5.006 4.350 -0.000 0.000 0.266 181 E C 0.663 176.857 176.600 -0.678 0.000 0.901 181 E CA -0.708 55.508 56.400 -0.307 0.000 0.782 181 E CB 2.019 31.526 29.700 -0.321 0.000 1.228 181 E HN 0.678 nan 8.360 nan 0.000 0.424 182 G N 1.329 109.631 108.800 -0.829 0.000 2.176 182 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 182 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 182 G C 0.788 175.574 174.900 -0.189 0.000 0.979 182 G CA 0.333 44.838 45.100 -0.991 0.000 0.641 182 G HN 0.576 nan 8.290 nan 0.000 0.530 183 I N 0.838 121.337 120.570 -0.119 0.000 2.394 183 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 183 I C 2.331 178.474 176.117 0.043 0.000 1.136 183 I CA 1.428 62.748 61.300 0.034 0.000 1.425 183 I CB -0.215 37.797 38.000 0.021 0.000 1.079 183 I HN 0.047 nan 8.210 nan 0.000 0.425 184 D N 0.078 120.474 120.400 -0.008 0.000 2.144 184 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 184 D C 2.038 178.395 176.300 0.095 0.000 0.984 184 D CA 1.485 55.512 54.000 0.046 0.000 0.834 184 D CB -0.316 40.520 40.800 0.059 0.000 0.955 184 D HN 0.520 nan 8.370 nan 0.000 0.465 185 H N -1.859 117.102 119.070 -0.183 0.000 2.482 185 H HA 0.061 4.617 4.556 -0.000 0.000 0.286 185 H C 0.158 175.006 175.328 -0.799 0.000 1.017 185 H CA 0.256 56.027 56.048 -0.462 0.000 1.322 185 H CB 0.360 29.847 29.762 -0.457 0.000 1.426 185 H HN 0.062 nan 8.280 nan 0.000 0.546 186 F N 0.865 120.920 119.950 0.176 0.000 2.622 186 F HA 0.240 4.767 4.527 -0.000 0.000 0.338 186 F C -1.881 173.972 175.800 0.089 0.000 1.334 186 F CA -2.332 55.747 58.000 0.132 0.000 1.179 186 F CB 1.314 40.417 39.000 0.172 0.000 1.471 186 F HN -0.041 nan 8.300 nan 0.000 0.576 187 P HA -0.128 nan 4.420 nan 0.000 0.222 187 P C 0.643 178.013 177.300 0.117 0.000 1.147 187 P CA 1.283 64.449 63.100 0.110 0.000 0.790 187 P CB 0.431 32.168 31.700 0.061 0.000 0.780 188 D N -0.175 120.310 120.400 0.141 0.000 2.269 188 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 188 D C 1.786 178.153 176.300 0.112 0.000 0.963 188 D CA 0.728 54.795 54.000 0.113 0.000 0.864 188 D CB -0.392 40.475 40.800 0.111 0.000 0.936 188 D HN 0.248 nan 8.370 nan 0.000 0.505 189 R N 0.216 120.810 120.500 0.155 0.000 2.317 189 R HA 0.308 4.647 4.340 -0.000 0.000 0.208 189 R C 1.771 178.139 176.300 0.114 0.000 0.914 189 R CA 0.191 56.368 56.100 0.128 0.000 1.060 189 R CB 0.293 30.686 30.300 0.155 0.000 1.015 189 R HN 0.032 nan 8.270 nan 0.000 0.498 190 A N 1.652 124.534 122.820 0.105 0.000 1.902 190 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 190 A C 2.045 179.665 177.584 0.060 0.000 1.181 190 A CA 1.457 53.542 52.037 0.080 0.000 0.623 190 A CB -0.287 18.753 19.000 0.067 0.000 0.818 190 A HN 0.400 nan 8.150 nan 0.000 0.443 191 E N -0.206 120.026 120.200 0.052 0.000 2.038 191 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 191 E C 2.097 178.721 176.600 0.040 0.000 1.000 191 E CA 1.516 57.940 56.400 0.040 0.000 0.803 191 E CB -0.240 29.480 29.700 0.034 0.000 0.750 191 E HN 0.736 nan 8.360 nan 0.000 0.448 192 E N 0.514 120.741 120.200 0.045 0.000 2.031 192 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 192 E C 2.390 179.021 176.600 0.052 0.000 0.994 192 E CA 1.269 57.694 56.400 0.041 0.000 0.800 192 E CB -0.200 29.522 29.700 0.038 0.000 0.752 192 E HN 0.362 nan 8.360 nan 0.000 0.447 193 L N 0.589 121.855 121.223 0.071 0.000 2.046 193 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 193 L C 2.778 179.685 176.870 0.061 0.000 1.077 193 L CA 0.820 55.711 54.840 0.085 0.000 0.747 193 L CB -0.386 41.743 42.059 0.115 0.000 0.896 193 L HN 0.220 nan 8.230 nan 0.000 0.432 194 L N -0.424 120.829 121.223 0.049 0.000 2.056 194 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 194 L C 2.472 179.361 176.870 0.032 0.000 1.078 194 L CA 1.315 56.176 54.840 0.036 0.000 0.749 194 L CB -0.700 41.377 42.059 0.030 0.000 0.901 194 L HN 0.421 nan 8.230 nan 0.000 0.433 195 N N -0.473 118.246 118.700 0.032 0.000 2.069 195 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 195 N C 1.640 177.167 175.510 0.028 0.000 1.031 195 N CA 2.038 55.104 53.050 0.027 0.000 0.852 195 N CB 0.107 38.608 38.487 0.023 0.000 1.018 195 N HN 0.271 nan 8.380 nan 0.000 0.423 196 T N 1.311 115.885 114.554 0.034 0.000 2.708 196 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 196 T C 1.158 175.879 174.700 0.035 0.000 1.037 196 T CA 1.092 63.212 62.100 0.034 0.000 1.146 196 T CB -0.418 68.478 68.868 0.047 0.000 0.865 196 T HN 0.468 nan 8.240 nan 0.000 0.435 200 K N 2.051 122.463 120.400 0.020 0.000 2.057 200 K HA 0.323 4.643 4.320 -0.000 0.000 0.207 200 K C 2.664 179.324 176.600 0.100 0.000 1.049 200 K CA 1.477 57.765 56.287 0.001 0.000 0.931 200 K CB -0.406 32.105 32.500 0.018 0.000 0.714 200 K HN 0.498 nan 8.250 nan 0.000 0.440 201 A N 1.422 124.329 122.820 0.144 0.000 1.883 201 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 201 A C 2.340 180.092 177.584 0.280 0.000 1.186 201 A CA 2.434 54.614 52.037 0.240 0.000 0.624 201 A CB -1.299 17.798 19.000 0.162 0.000 0.822 201 A HN 0.507 nan 8.150 nan 0.000 0.444 202 T N -2.277 112.367 114.554 0.151 0.000 2.746 202 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 202 T C 1.716 176.481 174.700 0.108 0.000 1.039 202 T CA 1.624 63.788 62.100 0.108 0.000 1.142 202 T CB -0.334 68.566 68.868 0.054 0.000 0.866 202 T HN 0.391 nan 8.240 nan 0.000 0.444 203 E N 0.812 121.054 120.200 0.071 0.000 2.058 203 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 203 E C 1.887 178.543 176.600 0.093 0.000 0.997 203 E CA 1.415 57.828 56.400 0.022 0.000 0.801 203 E CB -0.789 28.860 29.700 -0.085 0.000 0.746 203 E HN 0.768 nan 8.360 nan 0.000 0.450 204 Y N -0.488 119.917 120.300 0.175 0.000 2.207 204 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 204 Y C 2.303 178.481 175.900 0.464 0.000 1.156 204 Y CA 0.979 59.248 58.100 0.281 0.000 1.182 204 Y CB -0.443 38.120 38.460 0.172 0.000 0.979 204 Y HN 0.230 nan 8.280 nan 0.000 0.521 205 G N -0.151 108.959 108.800 0.518 0.000 2.450 205 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 205 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 205 G C 1.566 176.548 174.900 0.137 0.000 1.130 205 G CA 0.921 46.125 45.100 0.173 0.000 0.760 205 G HN 0.335 nan 8.290 nan 0.000 0.557 206 K N -0.279 120.199 120.400 0.130 0.000 2.228 206 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 206 K C 2.450 179.098 176.600 0.080 0.000 1.051 206 K CA 1.455 57.772 56.287 0.050 0.000 0.960 206 K CB 0.142 32.660 32.500 0.029 0.000 0.743 206 K HN 0.493 nan 8.250 nan 0.000 0.458 207 T N -2.341 112.324 114.554 0.184 0.000 2.959 207 T HA 0.124 4.474 4.350 -0.000 0.000 0.254 207 T C 0.494 175.377 174.700 0.305 0.000 1.003 207 T CA -0.554 61.658 62.100 0.188 0.000 0.950 207 T CB -0.141 68.823 68.868 0.159 0.000 1.090 207 T HN -0.039 nan 8.240 nan 0.000 0.503 208 F N 0.000 120.137 119.950 0.312 0.000 2.286 208 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 208 F CA 0.000 58.218 58.000 0.363 0.000 1.383 208 F CB 0.000 39.319 39.000 0.531 0.000 1.145 208 F HN 0.000 nan 8.300 nan 0.000 0.574