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 2xjx_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YESLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVEKERDKEV S 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.300 177.300 -0.000 0.000 1.155 11 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 11 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 12 M N -1.541 118.059 119.600 0.000 0.000 7.319 12 M HA -0.210 4.252 4.480 -0.030 0.000 0.279 12 M C -0.047 176.254 176.300 0.002 0.000 0.480 12 M CA 1.946 57.247 55.300 0.001 0.000 1.311 12 M CB -2.459 30.142 32.600 0.002 0.000 0.421 12 M HN 0.589 nan 8.290 nan 0.000 0.396 13 E N 1.032 121.234 120.200 0.003 0.000 2.313 13 E HA 0.469 4.801 4.350 -0.030 0.000 0.272 13 E C -0.370 176.233 176.600 0.004 0.000 1.038 13 E CA -0.178 56.225 56.400 0.004 0.000 0.863 13 E CB 1.065 30.769 29.700 0.006 0.000 1.060 13 E HN 0.322 nan 8.360 nan 0.000 0.402 14 E N 1.405 121.609 120.200 0.005 0.000 2.222 14 E HA 0.256 4.588 4.350 -0.030 0.000 0.267 14 E C -1.414 175.192 176.600 0.010 0.000 0.884 14 E CA -0.582 55.822 56.400 0.006 0.000 0.764 14 E CB 1.372 31.075 29.700 0.005 0.000 1.169 14 E HN 0.436 nan 8.360 nan 0.000 0.413 15 E N 2.869 123.076 120.200 0.012 0.000 2.275 15 E HA 0.171 4.503 4.350 -0.030 0.000 0.270 15 E C -1.441 175.173 176.600 0.024 0.000 0.882 15 E CA -0.806 55.606 56.400 0.021 0.000 0.758 15 E CB 1.442 31.155 29.700 0.023 0.000 1.195 15 E HN 0.382 nan 8.360 nan 0.000 0.419 16 E N 2.762 122.986 120.200 0.040 0.000 2.290 16 E HA 0.282 4.614 4.350 -0.030 0.000 0.277 16 E C -1.566 175.067 176.600 0.055 0.000 1.035 16 E CA -0.212 56.215 56.400 0.045 0.000 0.873 16 E CB 1.056 30.801 29.700 0.075 0.000 1.029 16 E HN 0.195 nan 8.360 nan 0.000 0.419 17 V N 5.264 125.190 119.914 0.019 0.000 2.567 17 V HA 0.295 4.397 4.120 -0.030 0.000 0.298 17 V C -0.737 175.324 176.094 -0.055 0.000 1.047 17 V CA -0.799 61.506 62.300 0.009 0.000 0.880 17 V CB 1.742 33.561 31.823 -0.007 0.000 1.009 17 V HN 0.733 nan 8.190 nan 0.000 0.429 18 E N 2.162 122.322 120.200 -0.067 0.000 2.171 18 E HA 0.595 4.927 4.350 -0.030 0.000 0.271 18 E C -0.778 175.562 176.600 -0.434 0.000 0.916 18 E CA -0.605 55.637 56.400 -0.263 0.000 0.774 18 E CB 2.203 31.772 29.700 -0.218 0.000 1.128 18 E HN 0.606 nan 8.360 nan 0.000 0.403 19 T N 3.106 117.293 114.554 -0.611 0.000 2.767 19 T HA 0.490 4.822 4.350 -0.030 0.000 0.284 19 T C -0.860 173.311 174.700 -0.881 0.000 0.973 19 T CA -0.385 61.370 62.100 -0.575 0.000 0.996 19 T CB 0.204 68.862 68.868 -0.350 0.000 0.927 19 T HN 0.211 nan 8.240 nan 0.000 0.456 20 F N 1.039 120.552 119.950 -0.728 0.000 2.577 20 F HA 0.697 5.207 4.527 -0.028 0.000 0.318 20 F C 0.290 175.634 175.800 -0.761 0.000 1.065 20 F CA -1.257 56.231 58.000 -0.852 0.000 0.929 20 F CB 1.521 39.606 39.000 -1.525 0.000 1.237 20 F HN 0.589 nan 8.300 nan 0.000 0.468 21 A N 1.687 124.398 122.820 -0.182 0.000 2.306 21 A HA 0.680 4.982 4.320 -0.030 0.000 0.314 21 A C -0.986 176.663 177.584 0.108 0.000 1.164 21 A CA -0.440 51.564 52.037 -0.054 0.000 0.822 21 A CB 0.136 19.154 19.000 0.030 0.000 1.130 21 A HN 0.522 nan 8.150 nan 0.000 0.496 22 F N 1.218 121.362 119.950 0.323 0.000 2.553 22 F HA 0.094 4.605 4.527 -0.028 0.000 0.356 22 F C 1.450 177.360 175.800 0.184 0.000 1.142 22 F CA 0.756 58.962 58.000 0.343 0.000 1.322 22 F CB 0.604 39.732 39.000 0.213 0.000 1.126 22 F HN 0.609 nan 8.300 nan 0.000 0.599 23 Q N 2.536 122.563 119.800 0.378 0.000 2.349 23 Q HA 0.041 4.363 4.340 -0.030 0.000 0.287 23 Q C 1.037 177.127 176.000 0.151 0.000 1.044 23 Q CA 0.367 56.296 55.803 0.209 0.000 0.918 23 Q CB 1.189 30.026 28.738 0.166 0.000 1.242 23 Q HN 0.912 nan 8.270 nan 0.000 0.405 24 A N 4.935 127.816 122.820 0.101 0.000 1.927 24 A HA -0.267 4.035 4.320 -0.030 0.000 0.220 24 A C 1.709 179.306 177.584 0.023 0.000 1.185 24 A CA 2.271 54.346 52.037 0.063 0.000 0.639 24 A CB -0.325 18.702 19.000 0.045 0.000 0.820 24 A HN 0.920 nan 8.150 nan 0.000 0.451 25 E N -0.696 119.512 120.200 0.012 0.000 2.152 25 E HA -0.019 4.313 4.350 -0.030 0.000 0.192 25 E C 1.822 178.373 176.600 -0.082 0.000 0.983 25 E CA 0.817 57.203 56.400 -0.024 0.000 0.818 25 E CB -0.190 29.505 29.700 -0.008 0.000 0.758 25 E HN 0.720 nan 8.360 nan 0.000 0.467 26 I N 0.982 121.496 120.570 -0.093 0.000 2.252 26 I HA -0.256 3.896 4.170 -0.030 0.000 0.245 26 I C 2.452 178.356 176.117 -0.355 0.000 1.102 26 I CA 0.877 62.008 61.300 -0.282 0.000 1.385 26 I CB -0.239 37.612 38.000 -0.248 0.000 1.064 26 I HN 0.104 nan 8.210 nan 0.000 0.414 27 A N 0.156 122.882 122.820 -0.157 0.000 1.902 27 A HA -0.294 4.008 4.320 -0.030 0.000 0.217 27 A C 2.307 179.805 177.584 -0.143 0.000 1.181 27 A CA 1.926 53.879 52.037 -0.140 0.000 0.623 27 A CB -0.721 18.309 19.000 0.051 0.000 0.818 27 A HN 0.505 nan 8.150 nan 0.000 0.443 28 Q N -0.904 118.836 119.800 -0.100 0.000 2.084 28 Q HA -0.186 4.136 4.340 -0.030 0.000 0.202 28 Q C 1.970 177.902 176.000 -0.113 0.000 0.978 28 Q CA 1.773 57.526 55.803 -0.083 0.000 0.844 28 Q CB -0.272 28.430 28.738 -0.061 0.000 0.898 28 Q HN 0.537 nan 8.270 nan 0.000 0.426 29 L N 0.296 121.426 121.223 -0.156 0.000 2.017 29 L HA -0.148 4.174 4.340 -0.030 0.000 0.208 29 L C 2.145 178.911 176.870 -0.173 0.000 1.073 29 L CA 1.887 56.630 54.840 -0.161 0.000 0.745 29 L CB -0.479 41.474 42.059 -0.177 0.000 0.894 29 L HN 0.356 nan 8.230 nan 0.000 0.432 30 M N -1.406 118.019 119.600 -0.292 0.000 2.149 30 M HA -0.211 4.251 4.480 -0.030 0.000 0.261 30 M C 2.482 178.694 176.300 -0.148 0.000 1.064 30 M CA 1.925 57.053 55.300 -0.287 0.000 1.102 30 M CB -0.484 31.804 32.600 -0.519 0.000 1.369 30 M HN 0.436 nan 8.290 nan 0.000 0.408 31 S N 0.578 116.205 115.700 -0.122 0.000 2.383 31 S HA -0.053 4.399 4.470 -0.030 0.000 0.227 31 S C 1.793 176.387 174.600 -0.010 0.000 1.026 31 S CA 0.832 58.999 58.200 -0.055 0.000 0.981 31 S CB -0.125 63.047 63.200 -0.046 0.000 0.818 31 S HN 0.394 nan 8.310 nan 0.000 0.472 32 L N 0.769 121.988 121.223 -0.007 0.000 1.994 32 L HA -0.079 4.242 4.340 -0.030 0.000 0.208 32 L C 2.331 179.312 176.870 0.186 0.000 1.071 32 L CA 1.496 56.373 54.840 0.063 0.000 0.745 32 L CB -0.513 41.567 42.059 0.035 0.000 0.892 32 L HN 0.381 nan 8.230 nan 0.000 0.431 33 I N -0.155 120.497 120.570 0.136 0.000 2.194 33 I HA -0.368 3.784 4.170 -0.030 0.000 0.246 33 I C 2.311 178.546 176.117 0.197 0.000 1.093 33 I CA 1.644 63.055 61.300 0.186 0.000 1.355 33 I CB -0.103 37.942 38.000 0.074 0.000 1.046 33 I HN 0.240 nan 8.210 nan 0.000 0.413 34 I N 0.042 120.680 120.570 0.114 0.000 2.480 34 I HA -0.163 3.989 4.170 -0.030 0.000 0.251 34 I C 1.339 177.501 176.117 0.075 0.000 1.124 34 I CA 1.340 62.698 61.300 0.097 0.000 1.444 34 I CB -0.258 37.783 38.000 0.067 0.000 1.098 34 I HN 0.210 nan 8.210 nan 0.000 0.428 35 N N -0.684 118.048 118.700 0.054 0.000 2.280 35 N HA 0.060 4.782 4.740 -0.030 0.000 0.192 35 N C -0.277 175.231 175.510 -0.004 0.000 1.109 35 N CA 0.216 53.282 53.050 0.026 0.000 0.855 35 N CB 0.612 39.107 38.487 0.013 0.000 0.974 35 N HN 0.100 nan 8.380 nan 0.000 0.482 36 T N -0.007 114.525 114.554 -0.036 0.000 2.856 36 T HA 0.269 4.601 4.350 -0.030 0.000 0.283 36 T C -0.954 173.549 174.700 -0.328 0.000 1.008 36 T CA -0.670 61.305 62.100 -0.208 0.000 0.997 36 T CB 1.385 70.046 68.868 -0.345 0.000 0.992 36 T HN 0.006 nan 8.240 nan 0.000 0.454 37 F N 3.500 123.205 119.950 -0.408 0.000 2.456 37 F HA 0.522 5.034 4.527 -0.024 0.000 0.358 37 F C -1.285 174.195 175.800 -0.532 0.000 1.095 37 F CA -0.341 57.473 58.000 -0.311 0.000 1.216 37 F CB 0.289 39.193 39.000 -0.161 0.000 1.125 37 F HN 0.464 nan 8.300 nan 0.000 0.549 38 Y N 3.411 123.244 120.300 -0.777 0.000 2.442 38 Y HA 0.394 4.933 4.550 -0.018 0.000 0.344 38 Y C 0.220 175.633 175.900 -0.812 0.000 0.976 38 Y CA -0.961 56.811 58.100 -0.547 0.000 1.040 38 Y CB 1.875 40.187 38.460 -0.247 0.000 1.228 38 Y HN 0.523 nan 8.280 nan 0.000 0.451 39 S N 2.054 117.594 115.700 -0.267 0.000 2.655 39 S HA 0.165 4.617 4.470 -0.030 0.000 0.265 39 S C -0.131 174.462 174.600 -0.012 0.000 1.240 39 S CA -0.724 57.401 58.200 -0.125 0.000 0.986 39 S CB 0.129 63.393 63.200 0.106 0.000 0.985 39 S HN 0.811 nan 8.310 nan 0.000 0.562 40 N N 0.414 119.143 118.700 0.048 0.000 2.738 40 N HA -0.145 4.577 4.740 -0.030 0.000 0.249 40 N C 0.071 175.612 175.510 0.051 0.000 1.047 40 N CA 0.442 53.536 53.050 0.073 0.000 0.707 40 N CB -0.834 37.697 38.487 0.074 0.000 0.937 40 N HN 0.589 nan 8.380 nan 0.000 0.545 41 K N 0.555 121.003 120.400 0.080 0.000 2.365 41 K HA -0.115 4.187 4.320 -0.030 0.000 0.199 41 K C 1.767 178.441 176.600 0.124 0.000 1.045 41 K CA 1.066 57.405 56.287 0.087 0.000 0.962 41 K CB 0.078 32.637 32.500 0.098 0.000 0.759 41 K HN 0.591 nan 8.250 nan 0.000 0.469 42 E N 1.585 121.865 120.200 0.133 0.000 2.331 42 E HA -0.208 4.123 4.350 -0.030 0.000 0.199 42 E C 1.601 177.993 176.600 -0.346 0.000 1.008 42 E CA 1.111 57.509 56.400 -0.003 0.000 0.843 42 E CB -0.693 29.113 29.700 0.177 0.000 0.761 42 E HN 0.441 nan 8.360 nan 0.000 0.507 43 I N -0.259 120.122 120.570 -0.316 0.000 3.083 43 I HA -0.086 4.066 4.170 -0.030 0.000 0.273 43 I C 2.112 178.008 176.117 -0.370 0.000 1.297 43 I CA 0.515 61.544 61.300 -0.452 0.000 1.452 43 I CB -1.002 36.786 38.000 -0.353 0.000 1.078 43 I HN 0.152 nan 8.210 nan 0.000 0.484 44 F N 0.422 120.193 119.950 -0.298 0.000 2.216 44 F HA -0.104 4.407 4.527 -0.028 0.000 0.300 44 F C 1.890 177.534 175.800 -0.259 0.000 1.085 44 F CA 1.188 59.020 58.000 -0.281 0.000 1.326 44 F CB -1.035 37.773 39.000 -0.320 0.000 1.027 44 F HN 0.168 nan 8.300 nan 0.000 0.497 45 L N 1.141 121.424 121.223 -1.567 0.000 2.093 45 L HA -0.019 4.303 4.340 -0.030 0.000 0.208 45 L C 2.766 179.340 176.870 -0.493 0.000 1.085 45 L CA 1.542 55.739 54.840 -1.071 0.000 0.755 45 L CB -0.995 40.425 42.059 -1.065 0.000 0.904 45 L HN 0.289 nan 8.230 nan 0.000 0.435 46 R N -0.638 119.607 120.500 -0.425 0.000 2.091 46 R HA -0.164 4.158 4.340 -0.030 0.000 0.238 46 R C 2.007 178.198 176.300 -0.181 0.000 1.136 46 R CA 1.533 57.491 56.100 -0.237 0.000 0.959 46 R CB -0.103 30.061 30.300 -0.227 0.000 0.856 46 R HN 0.391 nan 8.270 nan 0.000 0.437 47 E N 0.752 120.835 120.200 -0.196 0.000 2.077 47 E HA -0.188 4.144 4.350 -0.030 0.000 0.193 47 E C 2.158 178.696 176.600 -0.104 0.000 0.989 47 E CA 1.008 57.330 56.400 -0.130 0.000 0.800 47 E CB -0.230 29.398 29.700 -0.120 0.000 0.746 47 E HN 0.400 nan 8.360 nan 0.000 0.452 48 L N 0.478 121.628 121.223 -0.122 0.000 2.017 48 L HA -0.144 4.178 4.340 -0.030 0.000 0.208 48 L C 2.543 179.357 176.870 -0.093 0.000 1.073 48 L CA 0.929 55.718 54.840 -0.085 0.000 0.745 48 L CB -0.328 41.683 42.059 -0.080 0.000 0.894 48 L HN 0.080 nan 8.230 nan 0.000 0.432 49 I N -1.267 119.235 120.570 -0.114 0.000 2.394 49 I HA -0.273 3.879 4.170 -0.030 0.000 0.251 49 I C 2.777 178.860 176.117 -0.057 0.000 1.136 49 I CA 1.113 62.361 61.300 -0.086 0.000 1.425 49 I CB -0.265 37.681 38.000 -0.089 0.000 1.079 49 I HN 0.231 nan 8.210 nan 0.000 0.425 50 S N 1.198 116.862 115.700 -0.061 0.000 2.368 50 S HA -0.169 4.283 4.470 -0.030 0.000 0.224 50 S C 1.895 176.468 174.600 -0.045 0.000 1.029 50 S CA 1.562 59.738 58.200 -0.040 0.000 0.988 50 S CB -0.233 62.938 63.200 -0.048 0.000 0.838 50 S HN 0.409 nan 8.310 nan 0.000 0.462 51 N N 1.223 119.887 118.700 -0.061 0.000 2.166 51 N HA 0.007 4.729 4.740 -0.030 0.000 0.186 51 N C 1.955 177.416 175.510 -0.081 0.000 1.019 51 N CA 1.332 54.339 53.050 -0.071 0.000 0.856 51 N CB -0.746 37.697 38.487 -0.075 0.000 0.993 51 N HN 0.364 nan 8.380 nan 0.000 0.426 52 S N 0.207 115.856 115.700 -0.085 0.000 2.356 52 S HA -0.103 4.348 4.470 -0.030 0.000 0.223 52 S C 2.099 176.624 174.600 -0.126 0.000 1.032 52 S CA 1.088 59.222 58.200 -0.110 0.000 1.005 52 S CB -0.361 62.773 63.200 -0.111 0.000 0.867 52 S HN 0.379 nan 8.310 nan 0.000 0.449 53 S N 1.371 117.035 115.700 -0.061 0.000 2.370 53 S HA -0.181 4.271 4.470 -0.030 0.000 0.226 53 S C 1.480 176.078 174.600 -0.004 0.000 1.033 53 S CA 1.569 59.776 58.200 0.011 0.000 1.011 53 S CB -0.617 62.653 63.200 0.117 0.000 0.852 53 S HN 0.396 nan 8.310 nan 0.000 0.457 54 D N 1.347 121.735 120.400 -0.021 0.000 2.123 54 D HA -0.023 4.599 4.640 -0.030 0.000 0.196 54 D C 2.190 178.456 176.300 -0.056 0.000 0.992 54 D CA 1.347 55.330 54.000 -0.029 0.000 0.833 54 D CB -0.668 40.106 40.800 -0.043 0.000 0.954 54 D HN 0.505 nan 8.370 nan 0.000 0.455 55 A N 0.347 123.114 122.820 -0.089 0.000 1.930 55 A HA -0.079 4.223 4.320 -0.030 0.000 0.217 55 A C 2.365 179.868 177.584 -0.135 0.000 1.175 55 A CA 0.772 52.750 52.037 -0.098 0.000 0.627 55 A CB -0.638 18.298 19.000 -0.106 0.000 0.815 55 A HN 0.190 nan 8.150 nan 0.000 0.443 56 L N -0.651 120.427 121.223 -0.241 0.000 2.056 56 L HA -0.159 4.163 4.340 -0.030 0.000 0.207 56 L C 2.129 178.880 176.870 -0.197 0.000 1.078 56 L CA 1.286 55.873 54.840 -0.421 0.000 0.749 56 L CB -0.603 40.796 42.059 -1.101 0.000 0.901 56 L HN 0.259 nan 8.230 nan 0.000 0.433 57 D N 0.130 120.514 120.400 -0.026 0.000 2.133 57 D HA -0.235 4.387 4.640 -0.030 0.000 0.195 57 D C 2.098 178.454 176.300 0.095 0.000 0.997 57 D CA 1.296 55.381 54.000 0.142 0.000 0.840 57 D CB -0.027 40.837 40.800 0.107 0.000 0.947 57 D HN 0.046 nan 8.370 nan 0.000 0.452 58 K N 0.455 120.871 120.400 0.028 0.000 2.026 58 K HA -0.099 4.203 4.320 -0.030 0.000 0.208 58 K C 1.995 178.642 176.600 0.078 0.000 1.048 58 K CA 0.584 56.897 56.287 0.043 0.000 0.929 58 K CB -0.638 31.865 32.500 0.006 0.000 0.713 58 K HN 0.079 nan 8.250 nan 0.000 0.439 59 I N 0.965 121.545 120.570 0.017 0.000 2.315 59 I HA -0.170 3.982 4.170 -0.030 0.000 0.248 59 I C 2.266 178.410 176.117 0.046 0.000 1.117 59 I CA 1.363 62.665 61.300 0.003 0.000 1.404 59 I CB -0.343 37.625 38.000 -0.053 0.000 1.071 59 I HN 0.217 nan 8.210 nan 0.000 0.419 60 R N -0.838 119.710 120.500 0.080 0.000 2.073 60 R HA -0.275 4.047 4.340 -0.030 0.000 0.234 60 R C 2.486 178.862 176.300 0.128 0.000 1.134 60 R CA 2.046 58.215 56.100 0.116 0.000 0.952 60 R CB -0.873 29.543 30.300 0.194 0.000 0.850 60 R HN 0.433 nan 8.270 nan 0.000 0.433 61 Y N 1.721 122.041 120.300 0.033 0.000 2.128 61 Y HA -0.209 4.326 4.550 -0.026 0.000 0.284 61 Y C 1.940 177.847 175.900 0.013 0.000 1.154 61 Y CA 2.270 60.384 58.100 0.023 0.000 1.149 61 Y CB -0.026 38.447 38.460 0.022 0.000 0.976 61 Y HN 0.239 nan 8.280 nan 0.000 0.505 62 E N -0.753 119.529 120.200 0.136 0.000 2.110 62 E HA -0.195 4.137 4.350 -0.030 0.000 0.193 62 E C 2.276 178.860 176.600 -0.027 0.000 0.988 62 E CA 1.444 57.869 56.400 0.041 0.000 0.804 62 E CB -0.304 29.437 29.700 0.068 0.000 0.745 62 E HN 0.571 nan 8.360 nan 0.000 0.458 63 S N 0.998 116.691 115.700 -0.013 0.000 2.447 63 S HA -0.074 4.378 4.470 -0.030 0.000 0.233 63 S C 2.054 176.625 174.600 -0.048 0.000 1.006 63 S CA 0.394 58.580 58.200 -0.023 0.000 0.957 63 S CB -0.406 62.791 63.200 -0.004 0.000 0.773 63 S HN 0.170 nan 8.310 nan 0.000 0.507 64 L N 0.999 122.169 121.223 -0.089 0.000 2.079 64 L HA -0.114 4.208 4.340 -0.030 0.000 0.210 64 L C 2.666 179.474 176.870 -0.103 0.000 1.081 64 L CA 1.734 56.506 54.840 -0.114 0.000 0.752 64 L CB -0.917 41.015 42.059 -0.212 0.000 0.896 64 L HN 0.433 nan 8.230 nan 0.000 0.433 65 T N -2.874 111.612 114.554 -0.112 0.000 3.039 65 T HA -0.004 4.328 4.350 -0.030 0.000 0.250 65 T C 0.310 174.981 174.700 -0.048 0.000 1.052 65 T CA 0.331 62.382 62.100 -0.082 0.000 1.125 65 T CB 0.183 68.996 68.868 -0.092 0.000 0.908 65 T HN 0.068 nan 8.240 nan 0.000 0.473 66 D N 0.952 121.328 120.400 -0.040 0.000 2.363 66 D HA 0.309 4.931 4.640 -0.030 0.000 0.258 66 D C -2.250 174.038 176.300 -0.020 0.000 1.259 66 D CA -2.358 51.628 54.000 -0.023 0.000 0.921 66 D CB 1.599 42.391 40.800 -0.014 0.000 1.201 66 D HN -0.129 nan 8.370 nan 0.000 0.524 67 P HA -0.160 nan 4.420 nan 0.000 0.218 67 P C 1.431 178.723 177.300 -0.012 0.000 1.146 67 P CA 1.043 64.134 63.100 -0.015 0.000 0.813 67 P CB 0.162 31.853 31.700 -0.014 0.000 0.778 68 S N -0.526 115.168 115.700 -0.011 0.000 2.442 68 S HA -0.140 4.312 4.470 -0.030 0.000 0.236 68 S C 1.716 176.310 174.600 -0.012 0.000 1.007 68 S CA 0.947 59.142 58.200 -0.009 0.000 0.965 68 S CB -0.881 62.316 63.200 -0.005 0.000 0.773 68 S HN 0.185 nan 8.310 nan 0.000 0.504 69 K N 0.682 121.073 120.400 -0.015 0.000 2.362 69 K HA 0.159 4.461 4.320 -0.030 0.000 0.200 69 K C 1.322 177.903 176.600 -0.031 0.000 1.046 69 K CA 0.847 57.119 56.287 -0.025 0.000 0.952 69 K CB -0.327 32.156 32.500 -0.028 0.000 0.753 69 K HN 0.454 nan 8.250 nan 0.000 0.466 70 L N 0.537 121.748 121.223 -0.021 0.000 2.591 70 L HA -0.014 4.308 4.340 -0.030 0.000 0.228 70 L C 1.011 177.872 176.870 -0.014 0.000 1.133 70 L CA -0.051 54.778 54.840 -0.018 0.000 0.880 70 L CB -0.109 41.944 42.059 -0.010 0.000 1.033 70 L HN 0.013 nan 8.230 nan 0.000 0.450 71 D N 0.573 120.965 120.400 -0.014 0.000 2.158 71 D HA -0.189 4.433 4.640 -0.030 0.000 0.197 71 D C 2.190 178.485 176.300 -0.009 0.000 0.995 71 D CA 1.859 55.854 54.000 -0.009 0.000 0.846 71 D CB 0.023 40.819 40.800 -0.007 0.000 0.941 71 D HN 0.345 nan 8.370 nan 0.000 0.456 72 S N -1.104 114.588 115.700 -0.014 0.000 2.650 72 S HA 0.351 4.803 4.470 -0.030 0.000 0.219 72 S C 0.909 175.505 174.600 -0.007 0.000 0.960 72 S CA 0.196 58.389 58.200 -0.012 0.000 0.925 72 S CB 0.422 63.608 63.200 -0.022 0.000 0.775 72 S HN 0.276 nan 8.310 nan 0.000 0.525 73 G N 0.777 109.574 108.800 -0.005 0.000 1.980 73 G HA2 0.168 4.110 3.960 -0.030 0.000 0.198 73 G HA3 0.168 4.110 3.960 -0.030 0.000 0.198 73 G C -0.136 174.764 174.900 -0.001 0.000 1.587 73 G CA -0.837 44.266 45.100 0.004 0.000 0.975 73 G HN 0.051 nan 8.290 nan 0.000 0.682 74 K N 0.052 120.449 120.400 -0.005 0.000 2.361 74 K HA 0.046 4.348 4.320 -0.030 0.000 0.196 74 K C 0.763 177.357 176.600 -0.011 0.000 1.039 74 K CA 0.361 56.644 56.287 -0.008 0.000 1.001 74 K CB 0.692 33.186 32.500 -0.011 0.000 0.795 74 K HN 0.524 nan 8.250 nan 0.000 0.495 75 E N 1.553 121.737 120.200 -0.027 0.000 2.174 75 E HA 0.172 4.504 4.350 -0.030 0.000 0.282 75 E C -1.048 175.563 176.600 0.018 0.000 0.992 75 E CA -0.238 56.121 56.400 -0.068 0.000 0.803 75 E CB 0.692 30.250 29.700 -0.237 0.000 1.090 75 E HN 0.007 nan 8.360 nan 0.000 0.396 76 L N 7.258 128.519 121.223 0.063 0.000 2.264 76 L HA 0.431 4.753 4.340 -0.030 0.000 0.287 76 L C -0.326 176.684 176.870 0.234 0.000 1.039 76 L CA -0.652 54.253 54.840 0.108 0.000 0.829 76 L CB 0.000 42.129 42.059 0.115 0.000 1.211 76 L HN 0.665 nan 8.230 nan 0.000 0.427 77 H N 3.170 122.230 119.070 -0.017 0.000 2.948 77 H HA 0.614 5.152 4.556 -0.030 0.000 0.315 77 H C -1.556 173.751 175.328 -0.035 0.000 1.360 77 H CA -1.231 54.832 56.048 0.025 0.000 1.125 77 H CB 1.603 31.397 29.762 0.054 0.000 1.844 77 H HN 0.329 nan 8.280 nan 0.000 0.529 78 I N 1.458 121.957 120.570 -0.118 0.000 2.545 78 I HA 0.311 4.462 4.170 -0.030 0.000 0.292 78 I C -0.783 175.159 176.117 -0.292 0.000 1.040 78 I CA -0.814 60.345 61.300 -0.235 0.000 1.068 78 I CB 1.925 39.860 38.000 -0.108 0.000 1.251 78 I HN 0.366 nan 8.210 nan 0.000 0.424 79 N N 6.468 124.937 118.700 -0.385 0.000 2.284 79 N HA 0.633 5.355 4.740 -0.030 0.000 0.300 79 N C -1.253 173.993 175.510 -0.439 0.000 1.047 79 N CA -0.505 52.257 53.050 -0.480 0.000 0.821 79 N CB 2.582 40.611 38.487 -0.762 0.000 1.337 79 N HN 0.397 nan 8.380 nan 0.000 0.482 80 L N 2.305 123.292 121.223 -0.394 0.000 2.341 80 L HA 0.622 4.944 4.340 -0.030 0.000 0.278 80 L C -0.275 176.426 176.870 -0.281 0.000 1.005 80 L CA -0.629 54.057 54.840 -0.256 0.000 0.818 80 L CB 1.462 43.445 42.059 -0.127 0.000 1.259 80 L HN 0.373 nan 8.230 nan 0.000 0.418 81 I N 4.636 125.085 120.570 -0.201 0.000 2.563 81 I HA 0.289 4.441 4.170 -0.030 0.000 0.276 81 I C -2.412 173.703 176.117 -0.003 0.000 1.074 81 I CA -1.661 59.580 61.300 -0.098 0.000 1.124 81 I CB 1.677 39.596 38.000 -0.134 0.000 1.225 81 I HN 0.304 nan 8.210 nan 0.000 0.482 82 P HA 0.207 nan 4.420 nan 0.000 0.284 82 P C -0.951 176.380 177.300 0.052 0.000 1.253 82 P CA -0.441 62.687 63.100 0.046 0.000 0.800 82 P CB 1.237 32.975 31.700 0.064 0.000 0.961 83 N N 2.164 120.883 118.700 0.033 0.000 2.576 83 N HA 0.133 4.855 4.740 -0.030 0.000 0.269 83 N C 0.469 175.995 175.510 0.028 0.000 1.058 83 N CA -0.406 52.664 53.050 0.035 0.000 0.860 83 N CB 0.908 39.411 38.487 0.027 0.000 1.249 83 N HN 0.120 nan 8.380 nan 0.000 0.525 84 K N 1.485 121.904 120.400 0.032 0.000 2.362 84 K HA -0.051 4.251 4.320 -0.030 0.000 0.200 84 K C 1.179 177.796 176.600 0.028 0.000 1.046 84 K CA 0.971 57.275 56.287 0.028 0.000 0.952 84 K CB 0.394 32.911 32.500 0.027 0.000 0.753 84 K HN 0.601 nan 8.250 nan 0.000 0.466 85 Q N 0.869 120.687 119.800 0.030 0.000 2.050 85 Q HA -0.167 4.155 4.340 -0.030 0.000 0.202 85 Q C 0.990 177.012 176.000 0.036 0.000 0.980 85 Q CA 1.664 57.485 55.803 0.031 0.000 0.840 85 Q CB 0.044 28.801 28.738 0.032 0.000 0.898 85 Q HN 0.424 nan 8.270 nan 0.000 0.424 86 D N -1.624 118.798 120.400 0.036 0.000 2.479 86 D HA 0.074 4.696 4.640 -0.030 0.000 0.218 86 D C -0.321 176.005 176.300 0.044 0.000 1.177 86 D CA -0.412 53.618 54.000 0.050 0.000 0.830 86 D CB 0.055 40.894 40.800 0.065 0.000 1.014 86 D HN 0.010 nan 8.370 nan 0.000 0.503 87 R N -0.002 120.514 120.500 0.026 0.000 3.333 87 R HA -0.156 4.165 4.340 -0.030 0.000 0.256 87 R C -0.763 175.525 176.300 -0.020 0.000 1.010 87 R CA 1.175 57.287 56.100 0.020 0.000 0.680 87 R CB -2.246 28.078 30.300 0.041 0.000 1.102 87 R HN 0.545 nan 8.270 nan 0.000 0.440 88 T N -2.305 112.212 114.554 -0.062 0.000 2.932 88 T HA 0.677 5.009 4.350 -0.030 0.000 0.289 88 T C -0.495 174.161 174.700 -0.073 0.000 1.039 88 T CA -1.116 60.894 62.100 -0.150 0.000 1.024 88 T CB 2.241 70.944 68.868 -0.275 0.000 1.090 88 T HN 0.121 nan 8.240 nan 0.000 0.496 89 L N 1.578 122.755 121.223 -0.077 0.000 2.404 89 L HA 0.661 4.983 4.340 -0.030 0.000 0.272 89 L C -0.704 176.140 176.870 -0.044 0.000 0.980 89 L CA -0.102 54.727 54.840 -0.018 0.000 0.836 89 L CB 1.877 43.968 42.059 0.053 0.000 1.238 89 L HN 0.961 nan 8.230 nan 0.000 0.408 90 T N 5.935 120.457 114.554 -0.054 0.000 2.823 90 T HA 0.691 5.023 4.350 -0.030 0.000 0.279 90 T C -0.559 174.084 174.700 -0.096 0.000 0.998 90 T CA -0.124 61.935 62.100 -0.069 0.000 0.994 90 T CB 1.216 70.042 68.868 -0.071 0.000 0.960 90 T HN 0.346 nan 8.240 nan 0.000 0.448 91 I N 2.994 123.512 120.570 -0.087 0.000 2.389 91 I HA 0.451 4.602 4.170 -0.030 0.000 0.288 91 I C -0.481 175.556 176.117 -0.133 0.000 0.999 91 I CA -0.574 60.653 61.300 -0.121 0.000 1.129 91 I CB 1.755 39.702 38.000 -0.090 0.000 1.288 91 I HN 0.315 nan 8.210 nan 0.000 0.444 92 V N 5.404 125.202 119.914 -0.193 0.000 2.555 92 V HA 0.639 4.741 4.120 -0.030 0.000 0.302 92 V C -0.796 175.168 176.094 -0.217 0.000 1.038 92 V CA -0.561 61.628 62.300 -0.184 0.000 0.887 92 V CB 1.935 33.632 31.823 -0.209 0.000 0.991 92 V HN 0.888 nan 8.190 nan 0.000 0.434 93 D N 1.056 121.353 120.400 -0.171 0.000 2.552 93 D HA 0.502 5.124 4.640 -0.030 0.000 0.239 93 D C 0.041 176.262 176.300 -0.133 0.000 1.139 93 D CA -0.427 53.462 54.000 -0.185 0.000 0.914 93 D CB 1.992 42.691 40.800 -0.169 0.000 1.461 93 D HN 0.493 nan 8.370 nan 0.000 0.462 94 T N -1.676 112.815 114.554 -0.105 0.000 3.242 94 T HA 0.540 4.872 4.350 -0.030 0.000 0.253 94 T C 0.888 175.536 174.700 -0.086 0.000 0.946 94 T CA -0.511 61.562 62.100 -0.044 0.000 0.944 94 T CB -0.292 68.616 68.868 0.067 0.000 1.122 94 T HN 0.551 nan 8.240 nan 0.000 0.546 95 G N 0.869 109.595 108.800 -0.124 0.000 2.516 95 G HA2 0.437 4.378 3.960 -0.030 0.000 0.276 95 G HA3 0.437 4.378 3.960 -0.030 0.000 0.276 95 G C 0.812 175.646 174.900 -0.109 0.000 1.390 95 G CA -0.766 44.251 45.100 -0.139 0.000 1.050 95 G HN 0.429 nan 8.290 nan 0.000 0.519 96 I N -0.156 120.352 120.570 -0.104 0.000 2.756 96 I HA 0.155 4.307 4.170 -0.030 0.000 0.262 96 I C 1.438 177.481 176.117 -0.123 0.000 1.225 96 I CA 1.580 62.800 61.300 -0.135 0.000 1.472 96 I CB -0.551 37.400 38.000 -0.081 0.000 1.094 96 I HN 0.985 nan 8.210 nan 0.000 0.454 97 G N 0.662 109.443 108.800 -0.031 0.000 2.828 97 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.463 97 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.463 97 G C -0.460 174.540 174.900 0.167 0.000 1.394 97 G CA -0.174 44.950 45.100 0.041 0.000 0.862 97 G HN 0.231 nan 8.290 nan 0.000 0.540 98 M N 0.779 120.467 119.600 0.147 0.000 2.530 98 M HA 0.522 4.984 4.480 -0.030 0.000 0.307 98 M C 0.939 177.298 176.300 0.098 0.000 1.161 98 M CA -0.329 55.024 55.300 0.088 0.000 0.903 98 M CB 2.530 35.111 32.600 -0.031 0.000 1.711 98 M HN 1.092 nan 8.290 nan 0.000 0.451 99 T N -1.941 112.575 114.554 -0.065 0.000 2.770 99 T HA 0.285 4.617 4.350 -0.030 0.000 0.281 99 T C 0.924 175.549 174.700 -0.124 0.000 0.981 99 T CA -0.565 61.505 62.100 -0.050 0.000 0.955 99 T CB 1.106 69.859 68.868 -0.193 0.000 1.060 99 T HN 0.791 nan 8.240 nan 0.000 0.531 100 K N -0.004 120.236 120.400 -0.267 0.000 2.057 100 K HA -0.077 4.225 4.320 -0.030 0.000 0.207 100 K C 2.483 178.900 176.600 -0.304 0.000 1.049 100 K CA 1.248 57.162 56.287 -0.622 0.000 0.931 100 K CB -0.858 31.220 32.500 -0.703 0.000 0.714 100 K HN 0.705 nan 8.250 nan 0.000 0.440 101 A N 1.548 124.253 122.820 -0.192 0.000 1.933 101 A HA -0.185 4.117 4.320 -0.030 0.000 0.218 101 A C 1.613 179.111 177.584 -0.142 0.000 1.175 101 A CA 1.957 53.912 52.037 -0.137 0.000 0.628 101 A CB -0.496 18.446 19.000 -0.096 0.000 0.814 101 A HN 0.371 nan 8.150 nan 0.000 0.444 102 D N 0.134 120.444 120.400 -0.150 0.000 2.117 102 D HA -0.123 4.498 4.640 -0.030 0.000 0.197 102 D C 1.971 178.163 176.300 -0.180 0.000 0.987 102 D CA 0.944 54.857 54.000 -0.145 0.000 0.829 102 D CB -0.393 40.328 40.800 -0.131 0.000 0.961 102 D HN 0.438 nan 8.370 nan 0.000 0.460 103 L N 0.426 121.534 121.223 -0.191 0.000 1.989 103 L HA -0.169 4.153 4.340 -0.030 0.000 0.211 103 L C 2.583 179.331 176.870 -0.204 0.000 1.071 103 L CA 0.903 55.609 54.840 -0.222 0.000 0.749 103 L CB -0.330 41.651 42.059 -0.129 0.000 0.890 103 L HN 0.016 nan 8.230 nan 0.000 0.431 104 I N -0.107 120.361 120.570 -0.169 0.000 2.208 104 I HA -0.323 3.829 4.170 -0.030 0.000 0.245 104 I C 2.225 178.258 176.117 -0.140 0.000 1.097 104 I CA 1.209 62.395 61.300 -0.190 0.000 1.363 104 I CB -0.362 37.485 38.000 -0.255 0.000 1.051 104 I HN 0.371 nan 8.210 nan 0.000 0.413 105 N N 0.640 119.266 118.700 -0.123 0.000 2.171 105 N HA -0.115 4.607 4.740 -0.030 0.000 0.184 105 N C 1.548 177.005 175.510 -0.088 0.000 1.021 105 N CA 1.143 54.144 53.050 -0.082 0.000 0.854 105 N CB -0.423 38.020 38.487 -0.073 0.000 0.994 105 N HN 0.340 nan 8.380 nan 0.000 0.426 106 N N 0.411 119.017 118.700 -0.157 0.000 2.395 106 N HA 0.104 4.826 4.740 -0.030 0.000 0.175 106 N C 0.696 176.049 175.510 -0.262 0.000 1.029 106 N CA 0.281 53.215 53.050 -0.192 0.000 0.897 106 N CB 0.355 38.689 38.487 -0.256 0.000 0.991 106 N HN 0.224 nan 8.380 nan 0.000 0.441 107 L N -0.535 120.475 121.223 -0.354 0.000 3.062 107 L HA 0.382 4.703 4.340 -0.030 0.000 0.255 107 L C 0.943 177.712 176.870 -0.169 0.000 1.274 107 L CA -0.164 54.383 54.840 -0.489 0.000 1.047 107 L CB 0.379 41.702 42.059 -1.226 0.000 1.402 107 L HN 0.160 nan 8.230 nan 0.000 0.550 108 G N -1.085 107.748 108.800 0.054 0.000 2.813 108 G HA2 -0.233 3.709 3.960 -0.030 0.000 0.194 108 G HA3 -0.233 3.709 3.960 -0.030 0.000 0.194 108 G C 0.878 175.997 174.900 0.365 0.000 1.010 108 G CA 0.279 45.569 45.100 0.317 0.000 0.771 108 G HN 0.120 nan 8.290 nan 0.000 0.485 109 T N 1.178 115.877 114.554 0.242 0.000 2.985 109 T HA 0.359 4.691 4.350 -0.030 0.000 0.266 109 T C 1.192 175.984 174.700 0.154 0.000 1.076 109 T CA 1.359 63.590 62.100 0.218 0.000 1.135 109 T CB -0.329 68.575 68.868 0.059 0.000 0.890 109 T HN 0.762 nan 8.240 nan 0.000 0.480 110 I N -1.756 118.886 120.570 0.119 0.000 2.957 110 I HA 0.834 4.986 4.170 -0.030 0.000 0.310 110 I C -0.202 175.971 176.117 0.093 0.000 1.063 110 I CA -1.836 59.518 61.300 0.090 0.000 1.033 110 I CB 1.798 39.830 38.000 0.053 0.000 1.230 110 I HN -0.146 nan 8.210 nan 0.000 0.447 111 A N 3.426 126.290 122.820 0.074 0.000 2.483 111 A HA 0.345 4.647 4.320 -0.030 0.000 0.238 111 A C -0.140 177.481 177.584 0.062 0.000 1.070 111 A CA -0.131 51.945 52.037 0.065 0.000 0.770 111 A CB 0.188 19.219 19.000 0.052 0.000 1.008 111 A HN 0.660 nan 8.150 nan 0.000 0.497 112 K N 1.692 122.132 120.400 0.067 0.000 2.244 112 K HA 0.315 4.617 4.320 -0.030 0.000 0.260 112 K C 1.062 177.704 176.600 0.070 0.000 0.951 112 K CA -0.357 55.973 56.287 0.071 0.000 0.826 112 K CB 1.742 34.300 32.500 0.096 0.000 1.108 112 K HN 0.731 nan 8.250 nan 0.000 0.433 113 S N 1.335 117.073 115.700 0.063 0.000 2.380 113 S HA -0.191 4.261 4.470 -0.030 0.000 0.229 113 S C 1.602 176.266 174.600 0.107 0.000 1.043 113 S CA 1.950 60.191 58.200 0.068 0.000 1.038 113 S CB -0.028 63.202 63.200 0.050 0.000 0.872 113 S HN 0.872 nan 8.310 nan 0.000 0.456 114 G N 0.379 109.266 108.800 0.145 0.000 3.042 114 G HA2 0.091 4.033 3.960 -0.030 0.000 0.212 114 G HA3 0.091 4.033 3.960 -0.030 0.000 0.212 114 G C 1.117 176.169 174.900 0.253 0.000 1.166 114 G CA 0.564 45.826 45.100 0.271 0.000 0.767 114 G HN 0.460 nan 8.290 nan 0.000 0.546 115 T N 1.137 115.777 114.554 0.144 0.000 2.622 115 T HA -0.148 4.184 4.350 -0.030 0.000 0.266 115 T C 2.275 177.007 174.700 0.053 0.000 1.047 115 T CA 1.385 63.541 62.100 0.093 0.000 1.159 115 T CB -0.114 68.775 68.868 0.035 0.000 0.863 115 T HN 0.271 nan 8.240 nan 0.000 0.422 116 K N 0.968 121.394 120.400 0.043 0.000 2.032 116 K HA -0.009 4.293 4.320 -0.030 0.000 0.209 116 K C 2.716 179.313 176.600 -0.005 0.000 1.048 116 K CA 1.271 57.563 56.287 0.009 0.000 0.927 116 K CB -0.382 32.132 32.500 0.024 0.000 0.712 116 K HN 0.306 nan 8.250 nan 0.000 0.441 117 A N 0.789 123.650 122.820 0.068 0.000 1.933 117 A HA -0.180 4.122 4.320 -0.030 0.000 0.218 117 A C 1.955 179.469 177.584 -0.118 0.000 1.175 117 A CA 1.180 53.274 52.037 0.096 0.000 0.628 117 A CB -0.609 18.578 19.000 0.311 0.000 0.814 117 A HN 0.365 nan 8.150 nan 0.000 0.444 118 F N 0.311 119.957 119.950 -0.507 0.000 2.146 118 F HA -0.085 4.440 4.527 -0.004 0.000 0.298 118 F C 2.234 177.725 175.800 -0.516 0.000 1.096 118 F CA 1.571 58.943 58.000 -1.046 0.000 1.275 118 F CB -0.387 38.001 39.000 -1.020 0.000 1.008 118 F HN 0.143 nan 8.300 nan 0.000 0.480 119 M N -0.162 119.156 119.600 -0.470 0.000 2.117 119 M HA -0.205 4.257 4.480 -0.030 0.000 0.262 119 M C 2.025 178.122 176.300 -0.339 0.000 1.065 119 M CA 1.821 56.863 55.300 -0.429 0.000 1.114 119 M CB -0.661 31.811 32.600 -0.214 0.000 1.361 119 M HN 0.160 nan 8.290 nan 0.000 0.408 120 E N 0.516 120.579 120.200 -0.229 0.000 2.110 120 E HA -0.155 4.177 4.350 -0.030 0.000 0.193 120 E C 2.097 178.602 176.600 -0.158 0.000 0.988 120 E CA 1.231 57.546 56.400 -0.142 0.000 0.804 120 E CB -0.143 29.520 29.700 -0.063 0.000 0.745 120 E HN 0.508 nan 8.360 nan 0.000 0.458 121 A N 1.156 123.837 122.820 -0.232 0.000 1.898 121 A HA -0.135 4.167 4.320 -0.030 0.000 0.216 121 A C 2.176 179.617 177.584 -0.238 0.000 1.181 121 A CA 0.893 52.824 52.037 -0.177 0.000 0.620 121 A CB -0.545 18.365 19.000 -0.150 0.000 0.819 121 A HN 0.123 nan 8.150 nan 0.000 0.442 122 L N -0.816 120.127 121.223 -0.467 0.000 2.017 122 L HA -0.264 4.058 4.340 -0.030 0.000 0.208 122 L C 2.862 179.655 176.870 -0.128 0.000 1.073 122 L CA 1.691 56.314 54.840 -0.362 0.000 0.745 122 L CB -0.645 41.075 42.059 -0.566 0.000 0.894 122 L HN 0.492 nan 8.230 nan 0.000 0.432 123 Q N -0.467 119.248 119.800 -0.141 0.000 2.297 123 Q HA -0.176 4.146 4.340 -0.030 0.000 0.208 123 Q C 2.012 177.988 176.000 -0.039 0.000 0.981 123 Q CA 1.413 57.175 55.803 -0.068 0.000 0.876 123 Q CB -0.182 28.511 28.738 -0.075 0.000 0.921 123 Q HN 0.544 nan 8.270 nan 0.000 0.446 124 A N -0.363 122.430 122.820 -0.045 0.000 2.251 124 A HA 0.348 4.650 4.320 -0.030 0.000 0.209 124 A C 1.382 178.969 177.584 0.005 0.000 1.187 124 A CA 0.688 52.716 52.037 -0.015 0.000 0.823 124 A CB 0.029 19.023 19.000 -0.009 0.000 0.846 124 A HN 0.420 nan 8.150 nan 0.000 0.486 125 G N -1.877 106.929 108.800 0.009 0.000 2.134 125 G HA2 0.154 4.096 3.960 -0.030 0.000 0.209 125 G HA3 0.154 4.096 3.960 -0.030 0.000 0.209 125 G C 0.439 175.370 174.900 0.050 0.000 0.993 125 G CA 0.151 45.277 45.100 0.042 0.000 0.669 125 G HN 1.489 nan 8.290 nan 0.000 0.519 126 A N -0.302 122.531 122.820 0.022 0.000 2.448 126 A HA 0.505 4.806 4.320 -0.030 0.000 0.239 126 A C 0.425 178.047 177.584 0.063 0.000 1.080 126 A CA 0.928 52.993 52.037 0.047 0.000 0.779 126 A CB 0.222 19.245 19.000 0.038 0.000 1.026 126 A HN 0.649 nan 8.150 nan 0.000 0.499 127 D N -0.094 120.361 120.400 0.092 0.000 2.302 127 D HA 0.253 4.875 4.640 -0.030 0.000 0.248 127 D C 1.040 177.390 176.300 0.084 0.000 1.094 127 D CA -0.341 53.713 54.000 0.089 0.000 0.897 127 D CB 0.559 41.413 40.800 0.089 0.000 1.200 127 D HN 0.330 nan 8.370 nan 0.000 0.429 128 I N 2.781 123.361 120.570 0.018 0.000 2.423 128 I HA -0.215 3.937 4.170 -0.030 0.000 0.254 128 I C 2.018 178.169 176.117 0.057 0.000 1.151 128 I CA 1.234 62.524 61.300 -0.017 0.000 1.421 128 I CB -0.353 37.544 38.000 -0.173 0.000 1.079 128 I HN 0.471 nan 8.210 nan 0.000 0.431 129 S N -0.266 115.457 115.700 0.038 0.000 2.440 129 S HA -0.201 4.251 4.470 -0.030 0.000 0.240 129 S C 1.958 176.576 174.600 0.030 0.000 1.014 129 S CA 1.239 59.445 58.200 0.010 0.000 0.980 129 S CB -0.243 62.969 63.200 0.021 0.000 0.775 129 S HN 0.403 nan 8.310 nan 0.000 0.499 130 M N 0.728 120.401 119.600 0.122 0.000 2.557 130 M HA 0.089 4.551 4.480 -0.030 0.000 0.259 130 M C 1.913 178.226 176.300 0.023 0.000 1.086 130 M CA 0.506 55.917 55.300 0.185 0.000 1.096 130 M CB -1.285 31.578 32.600 0.438 0.000 1.424 130 M HN 0.463 nan 8.290 nan 0.000 0.488 131 I N 0.497 120.904 120.570 -0.271 0.000 2.185 131 I HA -0.285 3.867 4.170 -0.030 0.000 0.246 131 I C 2.172 178.059 176.117 -0.384 0.000 1.088 131 I CA 1.858 62.675 61.300 -0.805 0.000 1.347 131 I CB -0.338 37.367 38.000 -0.492 0.000 1.041 131 I HN 0.322 nan 8.210 nan 0.000 0.415 132 G N -0.517 108.170 108.800 -0.188 0.000 2.421 132 G HA2 -0.291 3.651 3.960 -0.030 0.000 0.216 132 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.216 132 G C 1.458 176.296 174.900 -0.103 0.000 1.171 132 G CA 0.787 45.814 45.100 -0.122 0.000 0.775 132 G HN 0.525 nan 8.290 nan 0.000 0.543 133 Q N -0.594 119.143 119.800 -0.105 0.000 2.181 133 Q HA -0.065 4.257 4.340 -0.030 0.000 0.205 133 Q C 1.945 177.805 176.000 -0.232 0.000 0.980 133 Q CA 1.045 56.741 55.803 -0.178 0.000 0.862 133 Q CB -0.235 28.354 28.738 -0.249 0.000 0.905 133 Q HN 0.594 nan 8.270 nan 0.000 0.429 134 F N -0.814 119.011 119.950 -0.208 0.000 2.811 134 F HA 0.156 4.663 4.527 -0.033 0.000 0.301 134 F C 1.576 177.303 175.800 -0.122 0.000 1.151 134 F CA 0.708 58.608 58.000 -0.166 0.000 1.412 134 F CB 0.327 39.183 39.000 -0.240 0.000 1.113 134 F HN 0.163 nan 8.300 nan 0.000 0.579 135 G N 0.153 108.960 108.800 0.013 0.000 2.179 135 G HA2 -0.298 3.644 3.960 -0.030 0.000 0.260 135 G HA3 -0.298 3.644 3.960 -0.030 0.000 0.260 135 G C 0.665 175.591 174.900 0.043 0.000 0.977 135 G CA 0.468 45.575 45.100 0.013 0.000 0.641 135 G HN 0.506 nan 8.290 nan 0.000 0.533 136 V N -1.589 118.343 119.914 0.031 0.000 3.043 136 V HA 0.683 4.785 4.120 -0.030 0.000 0.357 136 V C 2.013 178.158 176.094 0.085 0.000 1.372 136 V CA 0.934 63.318 62.300 0.141 0.000 1.214 136 V CB -0.079 31.840 31.823 0.161 0.000 1.224 136 V HN 0.737 nan 8.190 nan 0.000 0.507 137 G N 0.915 109.704 108.800 -0.019 0.000 2.475 137 G HA2 -0.318 3.624 3.960 -0.030 0.000 0.220 137 G HA3 -0.318 3.624 3.960 -0.030 0.000 0.220 137 G C 1.173 176.036 174.900 -0.061 0.000 1.125 137 G CA 1.326 46.389 45.100 -0.063 0.000 0.755 137 G HN 0.617 nan 8.290 nan 0.000 0.565 138 F N 1.020 120.844 119.950 -0.211 0.000 2.161 138 F HA -0.121 4.384 4.527 -0.035 0.000 0.300 138 F C 2.217 177.839 175.800 -0.296 0.000 1.089 138 F CA 0.936 58.731 58.000 -0.342 0.000 1.282 138 F CB -0.362 38.286 39.000 -0.585 0.000 1.010 138 F HN 0.217 nan 8.300 nan 0.000 0.485 139 Y N 0.784 120.933 120.300 -0.252 0.000 2.569 139 Y HA -0.137 4.391 4.550 -0.036 0.000 0.293 139 Y C 2.854 178.669 175.900 -0.142 0.000 1.144 139 Y CA 1.007 58.984 58.100 -0.206 0.000 1.321 139 Y CB -1.368 37.061 38.460 -0.051 0.000 0.982 139 Y HN 0.258 nan 8.280 nan 0.000 0.558 140 S N -0.424 115.227 115.700 -0.081 0.000 2.465 140 S HA -0.215 4.237 4.470 -0.030 0.000 0.241 140 S C 2.242 176.765 174.600 -0.129 0.000 1.000 140 S CA 0.681 58.843 58.200 -0.063 0.000 0.964 140 S CB -0.608 62.558 63.200 -0.057 0.000 0.763 140 S HN 0.389 nan 8.310 nan 0.000 0.512 141 A N 0.809 123.439 122.820 -0.315 0.000 1.978 141 A HA -0.005 4.297 4.320 -0.030 0.000 0.220 141 A C 1.780 179.055 177.584 -0.515 0.000 1.170 141 A CA 1.234 52.994 52.037 -0.461 0.000 0.636 141 A CB -1.089 17.499 19.000 -0.687 0.000 0.810 141 A HN 0.660 nan 8.150 nan 0.000 0.448 142 Y N -0.070 120.111 120.300 -0.197 0.000 2.632 142 Y HA 0.065 4.595 4.550 -0.034 0.000 0.301 142 Y C 1.830 177.680 175.900 -0.083 0.000 1.172 142 Y CA 0.436 58.476 58.100 -0.100 0.000 1.328 142 Y CB -0.406 38.034 38.460 -0.032 0.000 1.016 142 Y HN 0.215 nan 8.280 nan 0.000 0.529 143 L N -0.836 120.362 121.223 -0.040 0.000 2.156 143 L HA -0.125 4.196 4.340 -0.030 0.000 0.208 143 L C 1.966 178.774 176.870 -0.104 0.000 1.095 143 L CA 1.190 56.010 54.840 -0.034 0.000 0.770 143 L CB -0.286 41.744 42.059 -0.048 0.000 0.914 143 L HN 0.276 nan 8.230 nan 0.000 0.439 144 V N -5.042 114.704 119.914 -0.280 0.000 3.612 144 V HA 0.483 4.585 4.120 -0.030 0.000 0.268 144 V C 0.700 176.644 176.094 -0.250 0.000 1.365 144 V CA 0.025 62.135 62.300 -0.317 0.000 1.044 144 V CB 0.071 31.470 31.823 -0.705 0.000 0.820 144 V HN 0.097 nan 8.190 nan 0.000 0.444 145 A N 1.336 123.988 122.820 -0.279 0.000 2.337 145 A HA 0.707 5.009 4.320 -0.030 0.000 0.329 145 A C 0.752 178.296 177.584 -0.066 0.000 1.146 145 A CA 0.013 51.931 52.037 -0.199 0.000 0.800 145 A CB 1.165 19.971 19.000 -0.324 0.000 1.220 145 A HN 0.514 nan 8.150 nan 0.000 0.472 146 E N 1.182 121.405 120.200 0.038 0.000 2.385 146 E HA 0.124 4.456 4.350 -0.030 0.000 0.194 146 E C 0.344 177.048 176.600 0.173 0.000 1.013 146 E CA 0.412 56.885 56.400 0.122 0.000 0.866 146 E CB 0.240 29.996 29.700 0.094 0.000 0.832 146 E HN 0.476 nan 8.360 nan 0.000 0.500 147 K N 0.696 121.178 120.400 0.136 0.000 2.523 147 K HA 0.418 4.720 4.320 -0.030 0.000 0.257 147 K C -1.962 174.753 176.600 0.192 0.000 0.932 147 K CA -0.682 55.712 56.287 0.179 0.000 0.812 147 K CB 2.699 35.216 32.500 0.028 0.000 1.326 147 K HN -0.054 nan 8.250 nan 0.000 0.433 148 V N 2.201 122.276 119.914 0.269 0.000 2.638 148 V HA 0.470 4.572 4.120 -0.030 0.000 0.306 148 V C -0.862 175.525 176.094 0.488 0.000 1.052 148 V CA -0.692 61.788 62.300 0.300 0.000 0.885 148 V CB 2.120 34.053 31.823 0.182 0.000 0.999 148 V HN 0.879 nan 8.190 nan 0.000 0.424 149 T N 3.703 118.502 114.554 0.408 0.000 2.807 149 T HA 0.642 4.974 4.350 -0.030 0.000 0.279 149 T C -0.637 174.279 174.700 0.359 0.000 0.993 149 T CA -0.451 61.893 62.100 0.407 0.000 0.970 149 T CB 1.757 70.804 68.868 0.299 0.000 0.950 149 T HN 0.359 nan 8.240 nan 0.000 0.441 150 V N 5.014 125.171 119.914 0.406 0.000 2.407 150 V HA 0.451 4.553 4.120 -0.030 0.000 0.291 150 V C -0.580 175.624 176.094 0.184 0.000 1.018 150 V CA -0.897 61.517 62.300 0.190 0.000 0.842 150 V CB 1.316 33.122 31.823 -0.029 0.000 0.996 150 V HN 0.732 nan 8.190 nan 0.000 0.426 151 I N 3.896 124.537 120.570 0.119 0.000 2.354 151 I HA 0.578 4.730 4.170 -0.030 0.000 0.292 151 I C 0.215 176.375 176.117 0.073 0.000 0.989 151 I CA 0.107 61.474 61.300 0.112 0.000 1.188 151 I CB 1.504 39.556 38.000 0.087 0.000 1.342 151 I HN 0.612 nan 8.210 nan 0.000 0.457 152 T N 5.428 120.040 114.554 0.098 0.000 2.903 152 T HA 0.616 4.948 4.350 -0.030 0.000 0.299 152 T C -1.108 173.649 174.700 0.096 0.000 1.093 152 T CA -0.625 61.522 62.100 0.078 0.000 1.002 152 T CB 1.845 70.752 68.868 0.065 0.000 1.127 152 T HN 0.574 nan 8.240 nan 0.000 0.488 153 K N 2.347 122.790 120.400 0.072 0.000 2.615 153 K HA 0.477 4.779 4.320 -0.030 0.000 0.249 153 K C -1.816 174.836 176.600 0.087 0.000 0.977 153 K CA -0.604 55.724 56.287 0.068 0.000 0.833 153 K CB 0.929 33.439 32.500 0.017 0.000 1.208 153 K HN 0.774 nan 8.250 nan 0.000 0.443 154 H N 1.965 121.058 119.070 0.037 0.000 2.529 154 H HA 0.478 5.015 4.556 -0.031 0.000 0.348 154 H C -0.439 174.904 175.328 0.025 0.000 1.152 154 H CA -0.523 55.543 56.048 0.030 0.000 1.202 154 H CB 1.023 30.814 29.762 0.048 0.000 1.562 154 H HN 0.743 nan 8.280 nan 0.000 0.515 155 N N 3.183 121.821 118.700 -0.102 0.000 2.353 155 N HA -0.096 4.626 4.740 -0.030 0.000 0.248 155 N C -0.569 175.062 175.510 0.202 0.000 1.240 155 N CA 1.053 54.117 53.050 0.023 0.000 0.862 155 N CB 0.278 38.727 38.487 -0.064 0.000 1.086 155 N HN 0.739 nan 8.380 nan 0.000 0.453 156 D N -0.890 119.579 120.400 0.114 0.000 3.028 156 D HA -0.174 4.448 4.640 -0.030 0.000 0.207 156 D C -0.727 175.639 176.300 0.110 0.000 1.100 156 D CA 1.255 55.318 54.000 0.106 0.000 0.995 156 D CB -0.825 40.044 40.800 0.114 0.000 1.108 156 D HN 0.565 nan 8.370 nan 0.000 0.421 157 D N -0.146 120.330 120.400 0.126 0.000 2.559 157 D HA 0.266 4.887 4.640 -0.030 0.000 0.250 157 D C -0.344 175.977 176.300 0.036 0.000 1.135 157 D CA -0.449 53.621 54.000 0.117 0.000 0.955 157 D CB 1.504 42.419 40.800 0.192 0.000 1.442 157 D HN -0.031 nan 8.370 nan 0.000 0.471 158 E N 0.233 120.391 120.200 -0.070 0.000 2.292 158 E HA 0.220 4.552 4.350 -0.030 0.000 0.258 158 E C -0.388 175.931 176.600 -0.468 0.000 1.115 158 E CA -0.659 55.595 56.400 -0.244 0.000 0.929 158 E CB 0.817 30.354 29.700 -0.272 0.000 1.161 158 E HN 0.416 nan 8.360 nan 0.000 0.453 159 Q N 0.265 119.838 119.800 -0.379 0.000 2.293 159 Q HA 0.244 4.566 4.340 -0.030 0.000 0.251 159 Q C -1.563 174.141 176.000 -0.494 0.000 0.930 159 Q CA -0.260 55.366 55.803 -0.296 0.000 0.893 159 Q CB 0.518 29.187 28.738 -0.116 0.000 1.215 159 Q HN 0.466 nan 8.270 nan 0.000 0.425 160 Y N 0.473 120.815 120.300 0.069 0.000 2.570 160 Y HA 0.714 5.246 4.550 -0.030 0.000 0.345 160 Y C -0.505 175.462 175.900 0.111 0.000 1.014 160 Y CA -0.979 57.176 58.100 0.091 0.000 1.063 160 Y CB 2.348 40.868 38.460 0.100 0.000 1.272 160 Y HN 0.673 nan 8.280 nan 0.000 0.477 161 A N 1.417 124.429 122.820 0.321 0.000 2.353 161 A HA 0.504 4.806 4.320 -0.030 0.000 0.299 161 A C -1.952 175.842 177.584 0.350 0.000 1.089 161 A CA -0.561 51.642 52.037 0.277 0.000 0.736 161 A CB 0.368 19.487 19.000 0.197 0.000 1.195 161 A HN 0.840 nan 8.150 nan 0.000 0.447 162 W N 2.169 123.555 121.300 0.143 0.000 2.438 162 W HA 0.660 5.305 4.660 -0.025 0.000 0.324 162 W C -0.115 176.515 176.519 0.185 0.000 1.119 162 W CA -0.076 57.365 57.345 0.159 0.000 1.221 162 W CB 0.874 30.371 29.460 0.062 0.000 1.253 162 W HN 0.759 nan 8.180 nan 0.000 0.555 163 E N 3.665 123.741 120.200 -0.207 0.000 2.352 163 E HA 0.471 4.803 4.350 -0.030 0.000 0.280 163 E C -1.795 174.494 176.600 -0.519 0.000 0.930 163 E CA -0.645 55.661 56.400 -0.157 0.000 0.765 163 E CB 2.090 31.795 29.700 0.009 0.000 1.219 163 E HN 0.271 nan 8.360 nan 0.000 0.434 164 S N 1.614 117.185 115.700 -0.214 0.000 2.548 164 S HA 0.346 4.798 4.470 -0.030 0.000 0.278 164 S C -1.059 173.716 174.600 0.291 0.000 1.150 164 S CA -0.525 57.668 58.200 -0.012 0.000 0.907 164 S CB 1.665 64.885 63.200 0.034 0.000 1.108 164 S HN 0.324 nan 8.310 nan 0.000 0.459 165 S N 2.727 118.559 115.700 0.220 0.000 2.588 165 S HA 0.645 5.097 4.470 -0.030 0.000 0.245 165 S C 0.752 175.473 174.600 0.201 0.000 1.021 165 S CA 0.262 58.611 58.200 0.248 0.000 1.006 165 S CB -0.155 63.121 63.200 0.127 0.000 0.830 165 S HN 1.587 nan 8.310 nan 0.000 0.468 166 A N 1.190 124.111 122.820 0.168 0.000 5.691 166 A HA 0.104 4.405 4.320 -0.030 0.000 0.271 166 A C 1.407 179.068 177.584 0.127 0.000 2.133 166 A CA 0.539 52.594 52.037 0.030 0.000 0.713 166 A CB -1.862 17.042 19.000 -0.160 0.000 1.115 166 A HN 1.790 nan 8.150 nan 0.000 0.356 167 G N -1.819 107.020 108.800 0.065 0.000 2.166 167 G HA2 0.328 4.270 3.960 -0.030 0.000 0.260 167 G HA3 0.328 4.270 3.960 -0.030 0.000 0.260 167 G C 1.394 176.369 174.900 0.125 0.000 0.986 167 G CA 1.068 46.215 45.100 0.078 0.000 0.683 167 G HN 3.184 nan 8.290 nan 0.000 0.527 168 G N -2.110 106.826 108.800 0.228 0.000 2.159 168 G HA2 0.103 4.045 3.960 -0.030 0.000 0.256 168 G HA3 0.103 4.045 3.960 -0.030 0.000 0.256 168 G C 0.327 175.442 174.900 0.359 0.000 0.977 168 G CA 1.456 46.759 45.100 0.338 0.000 0.652 168 G HN 2.158 nan 8.290 nan 0.000 0.531 169 S N -0.761 115.108 115.700 0.281 0.000 2.569 169 S HA 0.926 5.378 4.470 -0.030 0.000 0.280 169 S C -0.759 173.788 174.600 -0.088 0.000 1.111 169 S CA -0.019 58.167 58.200 -0.024 0.000 0.887 169 S CB 1.508 64.686 63.200 -0.035 0.000 1.095 169 S HN 1.614 nan 8.310 nan 0.000 0.476 170 F N -0.052 119.626 119.950 -0.453 0.000 2.668 170 F HA 0.805 5.317 4.527 -0.026 0.000 0.309 170 F C -0.554 175.035 175.800 -0.352 0.000 1.117 170 F CA -0.762 56.894 58.000 -0.574 0.000 0.951 170 F CB 1.195 39.603 39.000 -0.987 0.000 1.323 170 F HN 0.558 nan 8.300 nan 0.000 0.451 171 T N -0.475 113.957 114.554 -0.203 0.000 2.924 171 T HA 0.811 5.143 4.350 -0.030 0.000 0.291 171 T C -1.473 173.272 174.700 0.076 0.000 1.045 171 T CA -0.917 61.126 62.100 -0.096 0.000 1.015 171 T CB 1.766 70.581 68.868 -0.089 0.000 1.103 171 T HN 0.748 nan 8.240 nan 0.000 0.496 172 V N 2.661 122.702 119.914 0.212 0.000 2.443 172 V HA 0.609 4.711 4.120 -0.030 0.000 0.293 172 V C -0.009 176.220 176.094 0.226 0.000 1.021 172 V CA -0.962 61.512 62.300 0.290 0.000 0.848 172 V CB 1.282 33.327 31.823 0.369 0.000 0.998 172 V HN 1.069 nan 8.190 nan 0.000 0.424 173 R N 1.945 122.585 120.500 0.234 0.000 2.803 173 R HA 0.729 5.051 4.340 -0.030 0.000 0.276 173 R C -0.652 175.811 176.300 0.271 0.000 0.978 173 R CA -0.626 55.596 56.100 0.202 0.000 0.939 173 R CB 1.518 31.891 30.300 0.122 0.000 1.179 173 R HN 0.429 nan 8.270 nan 0.000 0.472 174 T N 1.787 116.466 114.554 0.207 0.000 2.779 174 T HA 0.023 4.355 4.350 -0.030 0.000 0.296 174 T C -0.676 174.048 174.700 0.040 0.000 0.938 174 T CA 0.164 62.329 62.100 0.108 0.000 1.119 174 T CB 0.566 69.480 68.868 0.076 0.000 0.891 174 T HN 0.478 nan 8.240 nan 0.000 0.526 175 D N 2.268 122.661 120.400 -0.011 0.000 2.274 175 D HA 0.263 4.885 4.640 -0.030 0.000 0.239 175 D C 0.945 177.234 176.300 -0.019 0.000 1.104 175 D CA -0.488 53.519 54.000 0.010 0.000 0.840 175 D CB 0.879 41.699 40.800 0.032 0.000 1.100 175 D HN 0.514 nan 8.370 nan 0.000 0.477 176 T N 0.462 115.016 114.554 0.000 0.000 3.174 176 T HA 0.418 4.750 4.350 -0.030 0.000 0.269 176 T C 1.055 175.759 174.700 0.007 0.000 1.017 176 T CA -0.441 61.656 62.100 -0.005 0.000 0.899 176 T CB 0.426 69.292 68.868 -0.004 0.000 1.077 176 T HN 0.253 nan 8.240 nan 0.000 0.552 177 G N 1.056 109.865 108.800 0.016 0.000 2.546 177 G HA2 0.294 4.236 3.960 -0.030 0.000 0.239 177 G HA3 0.294 4.236 3.960 -0.030 0.000 0.239 177 G C -0.333 174.580 174.900 0.021 0.000 1.476 177 G CA -0.860 44.254 45.100 0.024 0.000 1.064 177 G HN 0.529 nan 8.290 nan 0.000 0.561 178 E N 1.813 122.030 120.200 0.029 0.000 2.757 178 E HA 0.014 4.346 4.350 -0.030 0.000 0.238 178 E C -1.850 174.764 176.600 0.023 0.000 1.057 178 E CA -1.055 55.362 56.400 0.028 0.000 0.952 178 E CB 0.163 29.885 29.700 0.036 0.000 0.934 178 E HN 0.059 nan 8.360 nan 0.000 0.518 179 P HA -0.053 nan 4.420 nan 0.000 0.276 179 P C 0.267 177.576 177.300 0.014 0.000 1.235 179 P CA 0.158 63.263 63.100 0.009 0.000 0.772 179 P CB 0.834 32.536 31.700 0.005 0.000 0.871 180 M N 0.738 120.344 119.600 0.011 0.000 2.441 180 M HA 0.249 4.711 4.480 -0.030 0.000 0.244 180 M C 1.119 177.425 176.300 0.011 0.000 1.122 180 M CA 0.830 56.138 55.300 0.013 0.000 1.041 180 M CB -0.265 32.340 32.600 0.009 0.000 1.438 180 M HN 0.470 nan 8.290 nan 0.000 0.484 181 G N 2.230 111.033 108.800 0.005 0.000 5.045 181 G HA2 -0.299 3.643 3.960 -0.030 0.000 0.229 181 G HA3 -0.299 3.643 3.960 -0.030 0.000 0.229 181 G C 0.226 175.121 174.900 -0.007 0.000 1.440 181 G CA 0.385 45.487 45.100 0.002 0.000 0.936 181 G HN 0.674 nan 8.290 nan 0.000 0.690 182 R N 0.101 120.595 120.500 -0.010 0.000 2.644 182 R HA 0.553 4.875 4.340 -0.030 0.000 0.257 182 R C 0.011 176.293 176.300 -0.030 0.000 1.082 182 R CA 0.737 56.820 56.100 -0.028 0.000 0.927 182 R CB 0.862 31.131 30.300 -0.052 0.000 1.258 182 R HN 2.403 nan 8.270 nan 0.000 0.459 183 G N 0.931 109.710 108.800 -0.035 0.000 2.298 183 G HA2 0.011 3.953 3.960 -0.030 0.000 0.309 183 G HA3 0.011 3.953 3.960 -0.030 0.000 0.309 183 G C -1.472 173.409 174.900 -0.032 0.000 1.279 183 G CA -0.416 44.657 45.100 -0.046 0.000 1.042 183 G HN 0.589 nan 8.290 nan 0.000 0.480 184 T N 0.392 114.915 114.554 -0.051 0.000 2.900 184 T HA 0.666 4.998 4.350 -0.030 0.000 0.295 184 T C -0.691 173.978 174.700 -0.052 0.000 1.044 184 T CA -0.564 61.509 62.100 -0.045 0.000 0.995 184 T CB 1.995 70.821 68.868 -0.070 0.000 1.072 184 T HN 0.720 nan 8.240 nan 0.000 0.473 185 K N 2.337 122.721 120.400 -0.028 0.000 2.507 185 K HA 0.644 4.946 4.320 -0.030 0.000 0.252 185 K C -1.611 174.988 176.600 -0.000 0.000 0.943 185 K CA -0.615 55.655 56.287 -0.028 0.000 0.808 185 K CB 1.377 33.871 32.500 -0.010 0.000 1.142 185 K HN 0.374 nan 8.250 nan 0.000 0.426 186 V N 6.257 126.167 119.914 -0.008 0.000 2.370 186 V HA 0.418 4.520 4.120 -0.030 0.000 0.283 186 V C -0.125 175.981 176.094 0.021 0.000 1.023 186 V CA -0.727 61.593 62.300 0.032 0.000 0.857 186 V CB 1.220 33.066 31.823 0.038 0.000 0.985 186 V HN 0.678 nan 8.190 nan 0.000 0.443 187 I N 6.181 126.783 120.570 0.053 0.000 2.354 187 I HA 0.396 4.548 4.170 -0.030 0.000 0.286 187 I C -0.487 175.616 176.117 -0.023 0.000 1.007 187 I CA -0.320 60.975 61.300 -0.008 0.000 1.167 187 I CB 1.290 39.298 38.000 0.014 0.000 1.320 187 I HN 0.361 nan 8.210 nan 0.000 0.458 188 L N 6.488 127.650 121.223 -0.102 0.000 2.257 188 L HA 0.345 4.667 4.340 -0.030 0.000 0.290 188 L C -0.468 176.283 176.870 -0.198 0.000 1.044 188 L CA -0.677 54.089 54.840 -0.124 0.000 0.810 188 L CB 0.235 42.198 42.059 -0.159 0.000 1.193 188 L HN 0.519 nan 8.230 nan 0.000 0.425 189 H N 3.945 122.989 119.070 -0.043 0.000 2.911 189 H HA 0.325 4.862 4.556 -0.031 0.000 0.273 189 H C -0.133 175.170 175.328 -0.042 0.000 1.157 189 H CA -0.229 55.809 56.048 -0.017 0.000 1.402 189 H CB 0.351 30.120 29.762 0.012 0.000 1.463 189 H HN 0.408 nan 8.280 nan 0.000 0.475 190 L N 2.863 124.088 121.223 0.004 0.000 2.461 190 L HA 0.114 4.436 4.340 -0.030 0.000 0.272 190 L C 0.741 177.624 176.870 0.022 0.000 1.197 190 L CA -0.125 54.703 54.840 -0.020 0.000 0.836 190 L CB 0.518 42.572 42.059 -0.009 0.000 1.105 190 L HN 0.520 nan 8.230 nan 0.000 0.477 191 K N 1.273 121.678 120.400 0.009 0.000 2.276 191 K HA -0.028 4.274 4.320 -0.030 0.000 0.259 191 K C 0.914 177.534 176.600 0.033 0.000 1.001 191 K CA -0.121 56.184 56.287 0.030 0.000 0.927 191 K CB 0.698 33.215 32.500 0.029 0.000 0.969 191 K HN 0.524 nan 8.250 nan 0.000 0.490 192 E N 1.283 121.505 120.200 0.035 0.000 2.160 192 E HA -0.221 4.111 4.350 -0.030 0.000 0.195 192 E C 0.661 177.277 176.600 0.026 0.000 0.991 192 E CA 1.793 58.212 56.400 0.030 0.000 0.810 192 E CB 0.139 29.856 29.700 0.029 0.000 0.742 192 E HN 0.601 nan 8.360 nan 0.000 0.466 193 D N -0.634 119.786 120.400 0.035 0.000 2.319 193 D HA -0.072 4.549 4.640 -0.030 0.000 0.230 193 D C 0.489 176.810 176.300 0.034 0.000 1.094 193 D CA 0.177 54.199 54.000 0.037 0.000 0.856 193 D CB 0.279 41.113 40.800 0.057 0.000 0.915 193 D HN 0.133 nan 8.370 nan 0.000 0.517 194 Q N -0.260 119.559 119.800 0.032 0.000 2.112 194 Q HA 0.085 4.407 4.340 -0.030 0.000 0.222 194 Q C 1.068 177.083 176.000 0.026 0.000 0.798 194 Q CA 0.260 56.094 55.803 0.052 0.000 1.060 194 Q CB 0.616 29.422 28.738 0.113 0.000 1.184 194 Q HN 0.432 nan 8.270 nan 0.000 0.475 195 T N -1.722 112.827 114.554 -0.010 0.000 3.051 195 T HA -0.158 4.174 4.350 -0.030 0.000 0.269 195 T C 1.522 176.184 174.700 -0.064 0.000 1.127 195 T CA 1.207 63.301 62.100 -0.010 0.000 1.107 195 T CB -0.088 68.779 68.868 -0.002 0.000 0.898 195 T HN 0.524 nan 8.240 nan 0.000 0.517 196 E N 0.490 120.576 120.200 -0.189 0.000 2.209 196 E HA -0.228 4.104 4.350 -0.030 0.000 0.196 196 E C 1.032 177.460 176.600 -0.287 0.000 0.993 196 E CA 1.052 57.283 56.400 -0.282 0.000 0.819 196 E CB -0.791 28.644 29.700 -0.441 0.000 0.745 196 E HN 0.636 nan 8.360 nan 0.000 0.477 197 Y N 0.726 121.069 120.300 0.070 0.000 2.578 197 Y HA 0.141 4.676 4.550 -0.026 0.000 0.297 197 Y C 1.599 177.545 175.900 0.078 0.000 1.176 197 Y CA 0.306 58.473 58.100 0.112 0.000 1.315 197 Y CB -0.038 38.547 38.460 0.209 0.000 1.031 197 Y HN 0.055 nan 8.280 nan 0.000 0.524 198 L N -0.673 120.620 121.223 0.116 0.000 2.567 198 L HA 0.076 4.398 4.340 -0.030 0.000 0.225 198 L C 0.463 177.369 176.870 0.061 0.000 1.119 198 L CA 0.196 55.086 54.840 0.083 0.000 0.871 198 L CB 0.082 42.171 42.059 0.050 0.000 1.036 198 L HN -0.040 nan 8.230 nan 0.000 0.459 199 E N 0.704 120.931 120.200 0.046 0.000 2.259 199 E HA -0.014 4.318 4.350 -0.030 0.000 0.281 199 E C 0.623 177.251 176.600 0.046 0.000 1.027 199 E CA 0.013 56.432 56.400 0.032 0.000 0.838 199 E CB 1.692 31.395 29.700 0.005 0.000 1.066 199 E HN 0.145 nan 8.360 nan 0.000 0.401 200 E N 3.798 124.023 120.200 0.041 0.000 2.085 200 E HA -0.304 4.028 4.350 -0.030 0.000 0.194 200 E C 1.777 178.399 176.600 0.036 0.000 0.994 200 E CA 1.532 57.958 56.400 0.043 0.000 0.801 200 E CB 0.137 29.859 29.700 0.037 0.000 0.743 200 E HN 0.368 nan 8.360 nan 0.000 0.453 201 R N 0.593 121.109 120.500 0.027 0.000 2.103 201 R HA -0.204 4.118 4.340 -0.030 0.000 0.242 201 R C 2.377 178.694 176.300 0.029 0.000 1.142 201 R CA 2.047 58.160 56.100 0.021 0.000 0.960 201 R CB -0.316 29.991 30.300 0.013 0.000 0.858 201 R HN 0.034 nan 8.270 nan 0.000 0.439 202 R N 0.486 121.008 120.500 0.035 0.000 2.057 202 R HA 0.075 4.397 4.340 -0.030 0.000 0.229 202 R C 2.161 178.520 176.300 0.099 0.000 1.136 202 R CA 1.929 58.063 56.100 0.057 0.000 0.952 202 R CB -0.595 29.719 30.300 0.023 0.000 0.848 202 R HN 0.387 nan 8.270 nan 0.000 0.430 203 I N 1.010 121.644 120.570 0.105 0.000 2.118 203 I HA -0.382 3.770 4.170 -0.030 0.000 0.241 203 I C 2.191 178.333 176.117 0.042 0.000 1.070 203 I CA 1.830 63.182 61.300 0.088 0.000 1.327 203 I CB -0.356 37.688 38.000 0.073 0.000 1.034 203 I HN 0.208 nan 8.210 nan 0.000 0.405 204 K N 0.538 120.956 120.400 0.031 0.000 2.063 204 K HA -0.234 4.067 4.320 -0.030 0.000 0.208 204 K C 2.027 178.630 176.600 0.005 0.000 1.048 204 K CA 1.744 58.037 56.287 0.010 0.000 0.928 204 K CB -0.294 32.211 32.500 0.008 0.000 0.713 204 K HN 0.434 nan 8.250 nan 0.000 0.442 205 E N 0.875 121.087 120.200 0.020 0.000 2.058 205 E HA -0.206 4.126 4.350 -0.030 0.000 0.194 205 E C 2.161 178.776 176.600 0.025 0.000 0.997 205 E CA 1.620 58.031 56.400 0.018 0.000 0.801 205 E CB -0.312 29.409 29.700 0.035 0.000 0.746 205 E HN 0.476 nan 8.360 nan 0.000 0.450 206 I N -1.730 118.878 120.570 0.063 0.000 2.439 206 I HA -0.138 4.014 4.170 -0.030 0.000 0.251 206 I C 2.157 178.306 176.117 0.054 0.000 1.139 206 I CA 0.732 62.094 61.300 0.104 0.000 1.438 206 I CB -0.215 37.857 38.000 0.120 0.000 1.085 206 I HN -0.117 nan 8.210 nan 0.000 0.427 207 V N 1.715 121.628 119.914 -0.003 0.000 2.323 207 V HA -0.167 3.935 4.120 -0.030 0.000 0.244 207 V C 2.710 178.774 176.094 -0.051 0.000 1.041 207 V CA 1.694 63.974 62.300 -0.034 0.000 1.025 207 V CB -0.755 31.041 31.823 -0.047 0.000 0.656 207 V HN 0.355 nan 8.190 nan 0.000 0.451 208 K N 0.497 120.862 120.400 -0.060 0.000 2.063 208 K HA -0.190 4.112 4.320 -0.030 0.000 0.208 208 K C 2.077 178.613 176.600 -0.106 0.000 1.048 208 K CA 1.464 57.698 56.287 -0.089 0.000 0.928 208 K CB -0.478 31.978 32.500 -0.072 0.000 0.713 208 K HN 0.407 nan 8.250 nan 0.000 0.442 209 K N -0.010 120.315 120.400 -0.125 0.000 2.062 209 K HA -0.125 4.177 4.320 -0.030 0.000 0.205 209 K C 1.413 177.797 176.600 -0.361 0.000 1.051 209 K CA 1.466 57.593 56.287 -0.266 0.000 0.941 209 K CB 0.052 32.329 32.500 -0.371 0.000 0.719 209 K HN 0.279 nan 8.250 nan 0.000 0.440 210 H N -1.849 117.192 119.070 -0.048 0.000 2.855 210 H HA 0.107 4.638 4.556 -0.041 0.000 0.259 210 H C 0.330 175.626 175.328 -0.053 0.000 0.972 210 H CA 0.488 56.505 56.048 -0.051 0.000 1.213 210 H CB 1.036 30.752 29.762 -0.078 0.000 1.451 210 H HN 0.108 nan 8.280 nan 0.000 0.484 211 S N 0.936 116.657 115.700 0.035 0.000 2.422 211 S HA 0.213 4.664 4.470 -0.030 0.000 0.226 211 S C -0.424 174.150 174.600 -0.043 0.000 1.242 211 S CA -0.857 57.342 58.200 -0.001 0.000 1.231 211 S CB 0.089 63.275 63.200 -0.025 0.000 1.067 211 S HN 0.190 nan 8.310 nan 0.000 0.462 212 Q N 0.425 120.195 119.800 -0.051 0.000 2.382 212 Q HA 0.426 4.748 4.340 -0.030 0.000 0.229 212 Q C -0.485 175.477 176.000 -0.064 0.000 1.006 212 Q CA -0.654 55.037 55.803 -0.187 0.000 0.916 212 Q CB 0.090 28.707 28.738 -0.202 0.000 1.235 212 Q HN 0.558 nan 8.270 nan 0.000 0.512 213 F N -0.850 119.088 119.950 -0.020 0.000 2.970 213 F HA -0.225 4.279 4.527 -0.038 0.000 0.251 213 F C -0.125 175.656 175.800 -0.031 0.000 0.993 213 F CA -0.031 57.952 58.000 -0.029 0.000 0.869 213 F CB -1.481 37.500 39.000 -0.032 0.000 0.762 213 F HN 0.367 nan 8.300 nan 0.000 0.817 214 I N 0.681 121.280 120.570 0.050 0.000 2.529 214 I HA 0.119 4.271 4.170 -0.030 0.000 0.284 214 I C 1.733 177.852 176.117 0.004 0.000 1.082 214 I CA 0.289 61.625 61.300 0.060 0.000 1.406 214 I CB 0.910 38.950 38.000 0.066 0.000 1.405 214 I HN 0.340 nan 8.210 nan 0.000 0.548 215 G N 6.270 115.007 108.800 -0.106 0.000 3.332 215 G HA2 0.054 3.996 3.960 -0.030 0.000 0.242 215 G HA3 0.054 3.996 3.960 -0.030 0.000 0.242 215 G C -0.239 174.161 174.900 -0.832 0.000 1.276 215 G CA 0.233 45.088 45.100 -0.409 0.000 0.988 215 G HN 0.493 nan 8.290 nan 0.000 0.517 216 Y N -1.112 119.208 120.300 0.033 0.000 2.534 216 Y HA 0.423 4.952 4.550 -0.035 0.000 0.345 216 Y C -2.318 173.605 175.900 0.038 0.000 1.031 216 Y CA -2.725 55.399 58.100 0.039 0.000 1.022 216 Y CB 1.820 40.304 38.460 0.040 0.000 1.292 216 Y HN -0.117 nan 8.280 nan 0.000 0.459 217 P HA 0.285 nan 4.420 nan 0.000 0.271 217 P C -0.767 176.613 177.300 0.134 0.000 1.216 217 P CA 0.180 63.360 63.100 0.133 0.000 0.776 217 P CB 0.751 32.534 31.700 0.138 0.000 0.881 218 I N 2.061 122.674 120.570 0.072 0.000 2.389 218 I HA 0.268 4.420 4.170 -0.030 0.000 0.288 218 I C 0.078 176.218 176.117 0.038 0.000 0.999 218 I CA -0.271 61.046 61.300 0.029 0.000 1.129 218 I CB 1.745 39.742 38.000 -0.005 0.000 1.288 218 I HN 0.165 nan 8.210 nan 0.000 0.444 219 T N 6.791 121.367 114.554 0.037 0.000 2.797 219 T HA 0.445 4.777 4.350 -0.030 0.000 0.279 219 T C -0.587 174.152 174.700 0.064 0.000 0.991 219 T CA -0.433 61.727 62.100 0.100 0.000 0.979 219 T CB 1.727 70.728 68.868 0.223 0.000 0.943 219 T HN 0.212 nan 8.240 nan 0.000 0.444 220 L N 4.405 125.696 121.223 0.114 0.000 2.264 220 L HA 0.556 4.878 4.340 -0.030 0.000 0.289 220 L C -1.230 175.823 176.870 0.305 0.000 1.044 220 L CA -0.564 54.345 54.840 0.115 0.000 0.807 220 L CB -0.091 42.012 42.059 0.074 0.000 1.192 220 L HN 0.422 nan 8.230 nan 0.000 0.425 221 F N 5.576 125.531 119.950 0.007 0.000 2.420 221 F HA 0.508 5.019 4.527 -0.027 0.000 0.352 221 F C 0.464 176.270 175.800 0.011 0.000 1.108 221 F CA -0.725 57.280 58.000 0.010 0.000 1.162 221 F CB 1.219 40.223 39.000 0.007 0.000 1.118 221 F HN 0.374 nan 8.300 nan 0.000 0.510 222 V N 0.740 120.745 119.914 0.153 0.000 3.001 222 V HA 0.644 4.746 4.120 -0.030 0.000 0.314 222 V C -0.863 175.257 176.094 0.043 0.000 1.099 222 V CA -0.923 61.430 62.300 0.088 0.000 0.989 222 V CB 2.161 34.023 31.823 0.064 0.000 1.040 222 V HN 0.753 nan 8.190 nan 0.000 0.434 223 E N 1.359 121.581 120.200 0.037 0.000 2.346 223 E HA 0.482 4.814 4.350 -0.030 0.000 0.239 223 E C -0.285 176.324 176.600 0.014 0.000 0.943 223 E CA -0.359 56.052 56.400 0.018 0.000 0.751 223 E CB 1.102 30.816 29.700 0.023 0.000 1.241 223 E HN 0.816 nan 8.360 nan 0.000 0.423 224 K N 2.287 122.692 120.400 0.008 0.000 2.438 224 K HA 0.180 4.482 4.320 -0.030 0.000 0.206 224 K C 0.107 176.708 176.600 0.002 0.000 1.081 224 K CA 0.098 56.390 56.287 0.007 0.000 1.053 224 K CB 0.970 33.476 32.500 0.009 0.000 0.908 224 K HN 0.254 nan 8.250 nan 0.000 0.556 225 E N 1.095 121.293 120.200 -0.002 0.000 2.968 225 E HA 0.103 4.435 4.350 -0.030 0.000 0.202 225 E C -0.604 175.993 176.600 -0.005 0.000 0.979 225 E CA -0.251 56.147 56.400 -0.005 0.000 1.192 225 E CB 0.879 30.573 29.700 -0.010 0.000 1.059 225 E HN 0.061 nan 8.360 nan 0.000 0.470 226 R N 2.062 122.560 120.500 -0.003 0.000 2.522 226 R HA 0.003 4.325 4.340 -0.030 0.000 0.284 226 R C -0.450 175.850 176.300 -0.001 0.000 1.032 226 R CA -0.071 56.028 56.100 -0.002 0.000 1.049 226 R CB 0.372 30.673 30.300 0.002 0.000 0.956 226 R HN -0.038 nan 8.270 nan 0.000 0.422 227 D N 3.836 124.235 120.400 -0.002 0.000 2.414 227 D HA -0.052 4.570 4.640 -0.030 0.000 0.242 227 D C 0.950 177.250 176.300 0.001 0.000 1.129 227 D CA 0.220 54.220 54.000 -0.001 0.000 0.885 227 D CB 1.155 41.954 40.800 -0.002 0.000 1.198 227 D HN 0.544 nan 8.370 nan 0.000 0.437 228 K N 1.341 121.742 120.400 0.001 0.000 2.147 228 K HA -0.194 4.108 4.320 -0.030 0.000 0.205 228 K C 0.797 177.399 176.600 0.003 0.000 1.049 228 K CA 1.230 57.518 56.287 0.002 0.000 0.936 228 K CB -0.012 32.489 32.500 0.002 0.000 0.722 228 K HN 0.156 nan 8.250 nan 0.000 0.446 229 E N 0.974 121.175 120.200 0.002 0.000 2.478 229 E HA -0.066 4.266 4.350 -0.030 0.000 0.198 229 E C 0.839 177.441 176.600 0.003 0.000 1.046 229 E CA 0.951 57.352 56.400 0.002 0.000 0.870 229 E CB 0.478 30.178 29.700 0.002 0.000 0.818 229 E HN 0.440 nan 8.360 nan 0.000 0.527 230 V N -3.282 116.634 119.914 0.003 0.000 2.967 230 V HA 0.346 4.448 4.120 -0.030 0.000 0.364 230 V C 0.354 176.451 176.094 0.005 0.000 1.373 230 V CA -0.725 61.577 62.300 0.004 0.000 1.193 230 V CB 0.245 32.070 31.823 0.003 0.000 1.236 230 V HN -0.094 nan 8.190 nan 0.000 0.582 231 S N 0.000 115.703 115.700 0.005 0.000 2.498 231 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 231 S CA 0.000 58.204 58.200 0.007 0.000 1.107 231 S CB 0.000 63.204 63.200 0.006 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517