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 2phm_1_A DATA FIRST_RESID 19 DATA SEQUENCE GQETSYIEDN SNQNGAISLI FSLKEEVGAL AKVLRLFEEN DINLTHIESR DATA SEQUENCE PSRLNKDEYE FFTYLDKRTK PVLGSIIKSL RNDIGATVHE LSRDKEKNTV DATA SEQUENCE PWFPRTIQEL DRFANQILXX XXXXDADHPG FKDPVYRARR KQFADIAYNY DATA SEQUENCE RHGQPIPRVE YTEEEKQTWG TVFRTLKALY KTHACYEHNH IFPLLEKYCG DATA SEQUENCE FREDNIPQLE DVSQFLQTCT GFRLRPVAGL LSSRDFLGGL AFRVFHCTQY DATA SEQUENCE IRHGSKPMYT PEPDICHELL GHVPLFSDRS FAQFSQEIGL ASLGAPDEYI DATA SEQUENCE EKLATIYWFT VEFGLCKEGD SIKAYGAGLL SSFGELQYCL SDKPKLLPLE DATA SEQUENCE LEKTACQEYS VTEFQPLYYV AESFSDAKEK VRTFAATIPR PFSVRYDPYT DATA SEQUENCE QRVEVLDNT 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 19 G C 0.000 174.847 174.900 -0.089 0.000 0.946 19 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 20 Q N 0.308 120.029 119.800 -0.132 0.000 1.924 20 Q HA 0.125 4.454 4.340 -0.018 0.000 0.207 20 Q C -0.225 175.659 176.000 -0.193 0.000 0.831 20 Q CA -0.193 55.521 55.803 -0.149 0.000 0.940 20 Q CB 1.059 29.690 28.738 -0.179 0.000 1.263 20 Q HN 0.550 nan 8.270 nan 0.000 0.397 21 E N 1.519 121.623 120.200 -0.160 0.000 2.912 21 E HA -0.212 4.127 4.350 -0.018 0.000 0.194 21 E C -0.443 175.997 176.600 -0.268 0.000 1.990 21 E CA 1.089 57.396 56.400 -0.154 0.000 0.758 21 E CB -0.258 29.387 29.700 -0.092 0.000 1.013 21 E HN 0.435 nan 8.360 nan 0.000 0.334 22 T N 0.362 114.731 114.554 -0.309 0.000 2.893 22 T HA 0.526 4.866 4.350 -0.018 0.000 0.279 22 T C 1.108 175.691 174.700 -0.196 0.000 0.991 22 T CA -0.187 61.627 62.100 -0.476 0.000 0.950 22 T CB 1.447 69.990 68.868 -0.542 0.000 1.223 22 T HN 0.688 nan 8.240 nan 0.000 0.585 23 S N -0.954 114.698 115.700 -0.081 0.000 2.597 23 S HA 0.140 4.599 4.470 -0.018 0.000 0.224 23 S C -0.129 174.574 174.600 0.171 0.000 0.955 23 S CA -0.749 57.488 58.200 0.062 0.000 0.933 23 S CB -0.879 62.429 63.200 0.180 0.000 0.788 23 S HN 0.692 nan 8.310 nan 0.000 0.488 24 Y N 2.339 122.659 120.300 0.032 0.000 2.404 24 Y HA 0.620 5.159 4.550 -0.018 0.000 0.344 24 Y C -0.748 175.168 175.900 0.026 0.000 0.970 24 Y CA -1.970 56.160 58.100 0.050 0.000 1.180 24 Y CB 0.271 38.760 38.460 0.047 0.000 1.138 24 Y HN 0.183 nan 8.280 nan 0.000 0.510 25 I N 6.502 126.793 120.570 -0.464 0.000 2.354 25 I HA 0.218 4.378 4.170 -0.018 0.000 0.286 25 I C 0.040 175.786 176.117 -0.618 0.000 1.007 25 I CA -0.686 60.346 61.300 -0.447 0.000 1.167 25 I CB 1.142 39.042 38.000 -0.166 0.000 1.320 25 I HN 0.571 nan 8.210 nan 0.000 0.458 26 E N 4.845 124.640 120.200 -0.675 0.000 2.413 26 E HA 0.006 4.345 4.350 -0.018 0.000 0.263 26 E C -0.613 175.894 176.600 -0.156 0.000 1.015 26 E CA -0.264 55.901 56.400 -0.391 0.000 0.916 26 E CB 0.808 30.396 29.700 -0.186 0.000 0.947 26 E HN 0.618 nan 8.360 nan 0.000 0.440 27 D N 2.241 122.604 120.400 -0.062 0.000 2.313 27 D HA 0.086 4.715 4.640 -0.018 0.000 0.247 27 D C -0.290 175.996 176.300 -0.023 0.000 1.094 27 D CA -0.262 53.718 54.000 -0.034 0.000 0.925 27 D CB 0.829 41.612 40.800 -0.028 0.000 1.188 27 D HN 0.315 nan 8.370 nan 0.000 0.430 28 N N 0.261 118.952 118.700 -0.013 0.000 2.786 28 N HA 0.532 5.261 4.740 -0.018 0.000 0.315 28 N C -0.840 174.672 175.510 0.003 0.000 1.359 28 N CA -1.044 52.012 53.050 0.010 0.000 0.846 28 N CB 0.775 39.287 38.487 0.041 0.000 1.117 28 N HN 0.431 nan 8.380 nan 0.000 0.541 29 S N -0.706 115.030 115.700 0.060 0.000 2.543 29 S HA 0.286 4.745 4.470 -0.018 0.000 0.273 29 S C -1.085 173.598 174.600 0.137 0.000 1.152 29 S CA -0.809 57.457 58.200 0.111 0.000 0.910 29 S CB 0.697 63.929 63.200 0.052 0.000 1.105 29 S HN 0.480 nan 8.310 nan 0.000 0.465 30 N N 1.572 120.390 118.700 0.198 0.000 2.245 30 N HA 0.117 4.846 4.740 -0.018 0.000 0.269 30 N C 1.201 176.721 175.510 0.017 0.000 1.278 30 N CA 0.117 53.202 53.050 0.058 0.000 0.920 30 N CB 0.222 38.671 38.487 -0.063 0.000 1.012 30 N HN 0.726 nan 8.380 nan 0.000 0.467 31 Q N 0.403 120.189 119.800 -0.023 0.000 2.062 31 Q HA 0.016 4.345 4.340 -0.018 0.000 0.196 31 Q C 1.210 177.196 176.000 -0.023 0.000 0.967 31 Q CA 1.405 57.195 55.803 -0.022 0.000 0.832 31 Q CB -0.611 28.106 28.738 -0.034 0.000 0.899 31 Q HN 0.581 nan 8.270 nan 0.000 0.442 32 N N 0.307 118.980 118.700 -0.046 0.000 2.392 32 N HA 0.125 4.854 4.740 -0.018 0.000 0.177 32 N C 0.899 176.387 175.510 -0.038 0.000 1.066 32 N CA 0.281 53.302 53.050 -0.048 0.000 0.895 32 N CB 0.582 39.023 38.487 -0.077 0.000 0.988 32 N HN 0.298 nan 8.380 nan 0.000 0.457 33 G N 1.398 110.186 108.800 -0.019 0.000 2.547 33 G HA2 -0.101 3.848 3.960 -0.018 0.000 0.271 33 G HA3 -0.101 3.848 3.960 -0.018 0.000 0.271 33 G C -0.662 174.230 174.900 -0.013 0.000 1.209 33 G CA -0.187 44.944 45.100 0.051 0.000 0.959 33 G HN 0.621 nan 8.290 nan 0.000 0.563 34 A N -1.441 121.338 122.820 -0.068 0.000 2.547 34 A HA 0.686 4.996 4.320 -0.018 0.000 0.298 34 A C -0.947 176.555 177.584 -0.137 0.000 1.062 34 A CA 0.113 52.012 52.037 -0.230 0.000 0.748 34 A CB 1.030 19.642 19.000 -0.647 0.000 1.288 34 A HN 1.552 nan 8.150 nan 0.000 0.396 35 I N 1.459 122.049 120.570 0.033 0.000 2.499 35 I HA 0.596 4.756 4.170 -0.018 0.000 0.288 35 I C 0.021 176.280 176.117 0.236 0.000 1.048 35 I CA -0.313 61.088 61.300 0.169 0.000 1.062 35 I CB 2.303 40.373 38.000 0.116 0.000 1.238 35 I HN 0.577 nan 8.210 nan 0.000 0.426 36 S N 6.980 122.860 115.700 0.300 0.000 2.521 36 S HA 0.708 5.167 4.470 -0.018 0.000 0.295 36 S C -1.087 173.579 174.600 0.110 0.000 1.098 36 S CA -0.589 57.709 58.200 0.163 0.000 0.999 36 S CB 0.983 64.243 63.200 0.099 0.000 1.034 36 S HN 0.458 nan 8.310 nan 0.000 0.483 37 L N 5.174 126.465 121.223 0.113 0.000 2.287 37 L HA 0.576 4.906 4.340 -0.018 0.000 0.287 37 L C -0.764 176.192 176.870 0.144 0.000 1.022 37 L CA -0.657 54.306 54.840 0.205 0.000 0.814 37 L CB 1.365 43.648 42.059 0.374 0.000 1.217 37 L HN 0.596 nan 8.230 nan 0.000 0.420 38 I N 4.808 125.453 120.570 0.124 0.000 2.331 38 I HA 0.481 4.641 4.170 -0.018 0.000 0.292 38 I C -0.539 175.697 176.117 0.198 0.000 0.998 38 I CA -0.356 60.938 61.300 -0.010 0.000 1.267 38 I CB 0.870 38.815 38.000 -0.091 0.000 1.386 38 I HN 0.437 nan 8.210 nan 0.000 0.476 39 F N 2.618 122.537 119.950 -0.053 0.000 2.725 39 F HA 0.606 5.123 4.527 -0.018 0.000 0.311 39 F C -1.252 174.580 175.800 0.052 0.000 1.121 39 F CA -0.737 57.250 58.000 -0.022 0.000 0.978 39 F CB 0.767 39.735 39.000 -0.053 0.000 1.274 39 F HN 0.211 nan 8.300 nan 0.000 0.440 40 S N 2.189 118.024 115.700 0.225 0.000 2.578 40 S HA 0.848 5.307 4.470 -0.018 0.000 0.301 40 S C -1.610 173.176 174.600 0.309 0.000 1.091 40 S CA -0.687 57.630 58.200 0.196 0.000 1.032 40 S CB 1.834 65.091 63.200 0.096 0.000 1.064 40 S HN 0.776 nan 8.310 nan 0.000 0.508 41 L N 2.541 123.967 121.223 0.337 0.000 2.406 41 L HA 0.497 4.827 4.340 -0.018 0.000 0.272 41 L C -0.508 176.463 176.870 0.168 0.000 0.980 41 L CA -0.355 54.664 54.840 0.298 0.000 0.831 41 L CB 1.493 43.820 42.059 0.446 0.000 1.253 41 L HN 0.520 nan 8.230 nan 0.000 0.406 42 K N 3.516 123.962 120.400 0.077 0.000 2.368 42 K HA 0.083 4.392 4.320 -0.018 0.000 0.282 42 K C -0.086 176.503 176.600 -0.018 0.000 1.035 42 K CA -0.162 56.118 56.287 -0.012 0.000 0.973 42 K CB 0.577 33.073 32.500 -0.006 0.000 0.957 42 K HN 0.642 nan 8.250 nan 0.000 0.474 43 E N 4.514 124.620 120.200 -0.156 0.000 2.081 43 E HA -0.029 4.310 4.350 -0.018 0.000 0.270 43 E C -1.160 175.437 176.600 -0.005 0.000 1.180 43 E CA 0.380 56.718 56.400 -0.104 0.000 0.926 43 E CB 0.413 29.914 29.700 -0.332 0.000 1.035 43 E HN 0.459 nan 8.360 nan 0.000 0.418 44 E N 2.858 123.092 120.200 0.058 0.000 2.234 44 E HA 0.189 4.528 4.350 -0.018 0.000 0.266 44 E C -0.799 175.844 176.600 0.073 0.000 0.877 44 E CA -0.926 55.502 56.400 0.047 0.000 0.758 44 E CB 2.127 31.848 29.700 0.035 0.000 1.170 44 E HN 0.301 nan 8.360 nan 0.000 0.415 45 V N 3.238 123.189 119.914 0.061 0.000 2.971 45 V HA -0.178 3.931 4.120 -0.018 0.000 0.289 45 V C 1.585 177.721 176.094 0.070 0.000 1.298 45 V CA 2.010 64.349 62.300 0.065 0.000 1.374 45 V CB -0.605 31.245 31.823 0.044 0.000 0.823 45 V HN 1.161 nan 8.190 nan 0.000 0.473 46 G N 3.135 111.986 108.800 0.085 0.000 2.245 46 G HA2 -0.258 3.692 3.960 -0.018 0.000 0.264 46 G HA3 -0.258 3.692 3.960 -0.018 0.000 0.264 46 G C 1.014 175.974 174.900 0.100 0.000 0.985 46 G CA 0.902 46.050 45.100 0.080 0.000 0.625 46 G HN 1.617 nan 8.290 nan 0.000 0.536 47 A N 0.058 122.953 122.820 0.126 0.000 1.859 47 A HA 0.150 4.459 4.320 -0.018 0.000 0.217 47 A C 2.410 180.115 177.584 0.202 0.000 1.198 47 A CA 2.429 54.555 52.037 0.147 0.000 0.629 47 A CB -0.512 18.593 19.000 0.174 0.000 0.830 47 A HN 1.258 nan 8.150 nan 0.000 0.446 48 L N -0.335 121.056 121.223 0.280 0.000 2.021 48 L HA -0.216 4.113 4.340 -0.018 0.000 0.215 48 L C 2.796 179.801 176.870 0.226 0.000 1.074 48 L CA 2.480 57.501 54.840 0.302 0.000 0.760 48 L CB -0.700 41.457 42.059 0.163 0.000 0.889 48 L HN 0.404 nan 8.230 nan 0.000 0.433 49 A N -1.490 121.420 122.820 0.150 0.000 1.930 49 A HA -0.182 4.128 4.320 -0.018 0.000 0.217 49 A C 2.367 180.014 177.584 0.104 0.000 1.175 49 A CA 1.509 53.615 52.037 0.116 0.000 0.627 49 A CB -0.514 18.535 19.000 0.081 0.000 0.815 49 A HN 0.319 nan 8.150 nan 0.000 0.443 50 K N 0.086 120.538 120.400 0.085 0.000 2.057 50 K HA -0.068 4.241 4.320 -0.018 0.000 0.207 50 K C 1.959 178.574 176.600 0.026 0.000 1.049 50 K CA 1.507 57.818 56.287 0.040 0.000 0.931 50 K CB -0.610 31.901 32.500 0.018 0.000 0.714 50 K HN 0.298 nan 8.250 nan 0.000 0.440 51 V N 1.696 121.648 119.914 0.064 0.000 2.307 51 V HA -0.228 3.881 4.120 -0.018 0.000 0.245 51 V C 2.502 178.741 176.094 0.241 0.000 1.045 51 V CA 1.407 63.734 62.300 0.046 0.000 1.024 51 V CB -0.326 31.505 31.823 0.012 0.000 0.651 51 V HN 0.235 nan 8.190 nan 0.000 0.449 52 L N -0.650 120.769 121.223 0.325 0.000 2.093 52 L HA -0.163 4.166 4.340 -0.018 0.000 0.208 52 L C 2.724 179.744 176.870 0.249 0.000 1.085 52 L CA 1.623 56.684 54.840 0.369 0.000 0.755 52 L CB -0.645 41.569 42.059 0.260 0.000 0.904 52 L HN 0.260 nan 8.230 nan 0.000 0.435 53 R N 0.099 120.685 120.500 0.143 0.000 2.081 53 R HA -0.207 4.122 4.340 -0.018 0.000 0.235 53 R C 2.297 178.626 176.300 0.049 0.000 1.131 53 R CA 1.299 57.450 56.100 0.084 0.000 0.960 53 R CB -0.261 30.069 30.300 0.049 0.000 0.856 53 R HN 0.146 nan 8.270 nan 0.000 0.436 54 L N 0.225 121.440 121.223 -0.013 0.000 2.013 54 L HA -0.183 4.147 4.340 -0.018 0.000 0.212 54 L C 1.708 178.479 176.870 -0.164 0.000 1.073 54 L CA 1.841 56.589 54.840 -0.154 0.000 0.753 54 L CB -0.674 41.191 42.059 -0.324 0.000 0.890 54 L HN 0.086 nan 8.230 nan 0.000 0.432 55 F N -0.030 119.941 119.950 0.035 0.000 2.128 55 F HA -0.110 4.406 4.527 -0.018 0.000 0.295 55 F C 2.602 178.437 175.800 0.057 0.000 1.100 55 F CA 1.577 59.612 58.000 0.060 0.000 1.260 55 F CB -0.747 38.317 39.000 0.106 0.000 1.009 55 F HN 0.174 nan 8.300 nan 0.000 0.476 56 E N 0.432 120.782 120.200 0.250 0.000 2.065 56 E HA -0.295 4.044 4.350 -0.018 0.000 0.201 56 E C 2.161 178.821 176.600 0.100 0.000 1.016 56 E CA 1.900 58.391 56.400 0.152 0.000 0.818 56 E CB -0.150 29.620 29.700 0.115 0.000 0.749 56 E HN 0.455 nan 8.360 nan 0.000 0.453 57 E N 0.099 120.340 120.200 0.067 0.000 2.048 57 E HA -0.191 4.148 4.350 -0.018 0.000 0.202 57 E C 1.337 177.957 176.600 0.034 0.000 1.021 57 E CA 1.061 57.482 56.400 0.034 0.000 0.825 57 E CB -0.147 29.554 29.700 0.002 0.000 0.756 57 E HN 0.284 nan 8.360 nan 0.000 0.454 58 N N 1.745 120.466 118.700 0.035 0.000 2.466 58 N HA -0.064 4.666 4.740 -0.018 0.000 0.211 58 N C -0.918 174.634 175.510 0.069 0.000 1.256 58 N CA 0.453 53.525 53.050 0.037 0.000 0.840 58 N CB 0.101 38.597 38.487 0.014 0.000 1.079 58 N HN 0.115 nan 8.380 nan 0.000 0.466 59 D N 0.718 121.165 120.400 0.077 0.000 2.956 59 D HA -0.169 4.461 4.640 -0.018 0.000 0.240 59 D C -0.435 175.934 176.300 0.117 0.000 1.141 59 D CA 0.838 54.887 54.000 0.083 0.000 0.820 59 D CB -1.100 39.736 40.800 0.061 0.000 0.988 59 D HN 0.405 nan 8.370 nan 0.000 0.417 60 I N 0.838 121.499 120.570 0.152 0.000 2.571 60 I HA 0.112 4.272 4.170 -0.018 0.000 0.289 60 I C 0.353 176.578 176.117 0.180 0.000 1.115 60 I CA -0.801 60.617 61.300 0.196 0.000 1.045 60 I CB 1.826 39.995 38.000 0.282 0.000 1.238 60 I HN -0.127 nan 8.210 nan 0.000 0.424 61 N N 5.844 124.665 118.700 0.201 0.000 2.447 61 N HA 0.123 4.852 4.740 -0.018 0.000 0.263 61 N C 0.746 176.278 175.510 0.036 0.000 1.226 61 N CA 0.316 53.417 53.050 0.086 0.000 0.906 61 N CB 1.162 39.644 38.487 -0.008 0.000 1.060 61 N HN 0.590 nan 8.380 nan 0.000 0.468 62 L N 1.996 123.225 121.223 0.010 0.000 2.622 62 L HA -0.056 4.273 4.340 -0.018 0.000 0.233 62 L C 1.646 178.488 176.870 -0.046 0.000 1.156 62 L CA 0.669 55.515 54.840 0.010 0.000 0.866 62 L CB -0.572 41.512 42.059 0.042 0.000 0.980 62 L HN 0.600 nan 8.230 nan 0.000 0.448 63 T N -6.300 108.162 114.554 -0.153 0.000 3.086 63 T HA 0.020 4.360 4.350 -0.018 0.000 0.250 63 T C 1.324 175.928 174.700 -0.160 0.000 1.074 63 T CA 0.048 62.038 62.100 -0.184 0.000 0.988 63 T CB -0.114 68.599 68.868 -0.259 0.000 0.988 63 T HN 0.238 nan 8.240 nan 0.000 0.530 64 H N 0.363 119.470 119.070 0.061 0.000 2.705 64 H HA 0.430 4.975 4.556 -0.018 0.000 0.269 64 H C 0.058 175.452 175.328 0.110 0.000 0.998 64 H CA -0.664 55.466 56.048 0.137 0.000 1.193 64 H CB 0.596 30.411 29.762 0.089 0.000 1.485 64 H HN 0.353 nan 8.280 nan 0.000 0.521 65 I N 1.461 122.083 120.570 0.086 0.000 2.378 65 I HA 0.244 4.404 4.170 -0.018 0.000 0.291 65 I C 0.322 176.459 176.117 0.033 0.000 0.992 65 I CA -0.694 60.570 61.300 -0.060 0.000 1.154 65 I CB 2.096 39.935 38.000 -0.268 0.000 1.315 65 I HN 0.059 nan 8.210 nan 0.000 0.448 66 E N 3.976 124.210 120.200 0.056 0.000 2.210 66 E HA 0.477 4.817 4.350 -0.018 0.000 0.266 66 E C -1.372 175.137 176.600 -0.152 0.000 0.883 66 E CA -0.296 56.116 56.400 0.021 0.000 0.761 66 E CB 1.989 31.779 29.700 0.151 0.000 1.156 66 E HN 0.525 nan 8.360 nan 0.000 0.412 67 S N 3.557 119.059 115.700 -0.330 0.000 2.482 67 S HA 0.636 5.096 4.470 -0.018 0.000 0.303 67 S C -0.944 173.448 174.600 -0.346 0.000 1.091 67 S CA -0.721 57.076 58.200 -0.672 0.000 1.057 67 S CB 0.653 63.316 63.200 -0.895 0.000 1.031 67 S HN 0.439 nan 8.310 nan 0.000 0.485 68 R N 2.636 123.007 120.500 -0.215 0.000 2.799 68 R HA 0.559 4.889 4.340 -0.018 0.000 0.270 68 R C -3.004 173.345 176.300 0.081 0.000 1.010 68 R CA -2.222 53.850 56.100 -0.046 0.000 0.916 68 R CB 1.155 31.471 30.300 0.027 0.000 1.228 68 R HN 0.440 nan 8.270 nan 0.000 0.469 69 P HA 0.005 nan 4.420 nan 0.000 0.271 69 P C -0.092 177.271 177.300 0.103 0.000 1.218 69 P CA -0.084 63.119 63.100 0.173 0.000 0.780 69 P CB 0.646 32.409 31.700 0.105 0.000 0.901 70 S N 2.467 118.209 115.700 0.071 0.000 2.549 70 S HA 0.073 4.532 4.470 -0.018 0.000 0.283 70 S C 1.136 175.749 174.600 0.020 0.000 1.320 70 S CA -0.244 57.978 58.200 0.036 0.000 1.058 70 S CB 0.020 63.225 63.200 0.008 0.000 0.882 70 S HN 0.283 nan 8.310 nan 0.000 0.498 71 R N 2.489 123.001 120.500 0.021 0.000 2.297 71 R HA 0.238 4.568 4.340 -0.018 0.000 0.197 71 R C 1.530 177.827 176.300 -0.005 0.000 0.943 71 R CA 0.556 56.659 56.100 0.006 0.000 1.038 71 R CB -0.105 30.201 30.300 0.009 0.000 0.957 71 R HN 0.726 nan 8.270 nan 0.000 0.484 72 L N -0.935 120.286 121.223 -0.003 0.000 2.433 72 L HA 0.286 4.616 4.340 -0.018 0.000 0.200 72 L C -0.490 176.374 176.870 -0.009 0.000 1.059 72 L CA 0.702 55.538 54.840 -0.005 0.000 0.835 72 L CB 0.444 42.503 42.059 -0.001 0.000 1.076 72 L HN -0.061 nan 8.230 nan 0.000 0.481 73 N N 1.059 119.752 118.700 -0.012 0.000 2.424 73 N HA 0.143 4.873 4.740 -0.018 0.000 0.271 73 N C 0.144 175.633 175.510 -0.036 0.000 0.985 73 N CA -0.102 52.935 53.050 -0.021 0.000 0.921 73 N CB 1.661 40.137 38.487 -0.019 0.000 1.149 73 N HN 0.291 nan 8.380 nan 0.000 0.492 74 K N 0.640 121.017 120.400 -0.038 0.000 2.442 74 K HA -0.111 4.199 4.320 -0.018 0.000 0.198 74 K C 0.031 176.584 176.600 -0.079 0.000 1.044 74 K CA 1.258 57.517 56.287 -0.047 0.000 0.948 74 K CB 0.105 32.584 32.500 -0.036 0.000 0.762 74 K HN 0.391 nan 8.250 nan 0.000 0.472 75 D N 0.128 120.472 120.400 -0.093 0.000 2.538 75 D HA 0.132 4.761 4.640 -0.018 0.000 0.231 75 D C -0.616 175.559 176.300 -0.209 0.000 1.229 75 D CA -0.334 53.583 54.000 -0.139 0.000 0.828 75 D CB 0.260 41.006 40.800 -0.089 0.000 1.035 75 D HN 0.287 nan 8.370 nan 0.000 0.495 76 E N -0.559 119.515 120.200 -0.211 0.000 2.392 76 E HA 0.442 4.781 4.350 -0.018 0.000 0.269 76 E C -1.378 175.094 176.600 -0.212 0.000 0.924 76 E CA -0.877 55.403 56.400 -0.200 0.000 0.784 76 E CB 1.834 31.507 29.700 -0.045 0.000 1.292 76 E HN -0.044 nan 8.360 nan 0.000 0.447 77 Y N 0.608 120.961 120.300 0.088 0.000 2.429 77 Y HA 0.299 4.838 4.550 -0.018 0.000 0.342 77 Y C -0.134 175.784 175.900 0.030 0.000 1.004 77 Y CA -0.965 57.155 58.100 0.034 0.000 1.075 77 Y CB 1.707 40.200 38.460 0.055 0.000 1.214 77 Y HN 0.439 nan 8.280 nan 0.000 0.455 78 E N 2.489 122.731 120.200 0.070 0.000 2.179 78 E HA 0.511 4.851 4.350 -0.018 0.000 0.275 78 E C -1.814 174.581 176.600 -0.342 0.000 0.945 78 E CA -0.493 55.845 56.400 -0.104 0.000 0.792 78 E CB 0.812 30.435 29.700 -0.128 0.000 1.125 78 E HN 0.433 nan 8.360 nan 0.000 0.397 79 F N 3.565 123.104 119.950 -0.685 0.000 2.443 79 F HA 0.448 4.964 4.527 -0.018 0.000 0.335 79 F C -0.681 174.626 175.800 -0.821 0.000 1.104 79 F CA -0.528 57.042 58.000 -0.717 0.000 1.013 79 F CB 0.977 39.209 39.000 -1.279 0.000 1.136 79 F HN 0.377 nan 8.300 nan 0.000 0.470 80 F N 0.794 120.586 119.950 -0.264 0.000 2.493 80 F HA 0.502 5.018 4.527 -0.018 0.000 0.329 80 F C 0.039 175.592 175.800 -0.412 0.000 1.126 80 F CA -1.059 56.729 58.000 -0.353 0.000 0.937 80 F CB 1.998 40.787 39.000 -0.351 0.000 1.146 80 F HN 0.335 nan 8.300 nan 0.000 0.442 81 T N -0.258 114.120 114.554 -0.295 0.000 2.833 81 T HA 0.417 4.757 4.350 -0.018 0.000 0.297 81 T C -1.035 173.525 174.700 -0.233 0.000 1.015 81 T CA -0.654 61.316 62.100 -0.215 0.000 0.963 81 T CB 0.036 68.870 68.868 -0.057 0.000 0.955 81 T HN 0.362 nan 8.240 nan 0.000 0.449 82 Y N 4.372 124.745 120.300 0.122 0.000 2.736 82 Y HA 0.495 5.035 4.550 -0.018 0.000 0.339 82 Y C 0.152 176.037 175.900 -0.026 0.000 1.301 82 Y CA -1.082 57.084 58.100 0.109 0.000 1.676 82 Y CB -0.567 37.974 38.460 0.134 0.000 1.725 82 Y HN 0.515 nan 8.280 nan 0.000 0.466 83 L N 0.955 122.221 121.223 0.071 0.000 2.304 83 L HA 0.665 4.995 4.340 -0.018 0.000 0.268 83 L C -0.207 176.655 176.870 -0.014 0.000 1.010 83 L CA -1.086 53.743 54.840 -0.019 0.000 0.813 83 L CB 1.455 43.544 42.059 0.049 0.000 1.315 83 L HN 0.310 nan 8.230 nan 0.000 0.445 84 D N -1.678 118.697 120.400 -0.043 0.000 2.784 84 D HA 0.310 4.939 4.640 -0.018 0.000 0.256 84 D C 0.201 176.497 176.300 -0.007 0.000 1.129 84 D CA -0.694 53.282 54.000 -0.040 0.000 1.102 84 D CB 0.707 41.460 40.800 -0.078 0.000 1.330 84 D HN 0.125 nan 8.370 nan 0.000 0.626 85 K N -0.953 119.441 120.400 -0.009 0.000 2.362 85 K HA 0.131 4.440 4.320 -0.018 0.000 0.200 85 K C 1.718 178.324 176.600 0.010 0.000 1.046 85 K CA 0.634 56.926 56.287 0.008 0.000 0.952 85 K CB -0.028 32.476 32.500 0.006 0.000 0.753 85 K HN 0.259 nan 8.250 nan 0.000 0.466 86 R N -0.689 119.811 120.500 0.001 0.000 2.316 86 R HA -0.002 4.328 4.340 -0.018 0.000 0.202 86 R C 0.571 176.884 176.300 0.022 0.000 1.029 86 R CA 1.245 57.349 56.100 0.007 0.000 1.018 86 R CB 0.081 30.380 30.300 -0.002 0.000 0.888 86 R HN 0.102 nan 8.270 nan 0.000 0.471 87 T N -0.204 114.369 114.554 0.032 0.000 3.092 87 T HA 0.157 4.497 4.350 -0.018 0.000 0.258 87 T C 1.291 176.023 174.700 0.054 0.000 1.031 87 T CA -0.359 61.773 62.100 0.054 0.000 0.925 87 T CB 0.413 69.329 68.868 0.079 0.000 1.036 87 T HN -0.039 nan 8.240 nan 0.000 0.544 88 K N 1.909 122.334 120.400 0.041 0.000 2.020 88 K HA -0.072 4.237 4.320 -0.018 0.000 0.212 88 K C -0.728 175.891 176.600 0.032 0.000 1.050 88 K CA 1.590 57.900 56.287 0.039 0.000 0.929 88 K CB -1.455 31.064 32.500 0.032 0.000 0.714 88 K HN 0.268 nan 8.250 nan 0.000 0.443 89 P HA -0.170 nan 4.420 nan 0.000 0.217 89 P C 1.383 178.692 177.300 0.015 0.000 1.158 89 P CA 1.572 64.683 63.100 0.018 0.000 0.887 89 P CB -0.090 31.621 31.700 0.017 0.000 0.792 90 V N -4.411 115.516 119.914 0.020 0.000 3.633 90 V HA 0.120 4.229 4.120 -0.018 0.000 0.283 90 V C 1.680 177.777 176.094 0.006 0.000 1.305 90 V CA 0.599 62.906 62.300 0.011 0.000 1.153 90 V CB -1.123 30.710 31.823 0.017 0.000 0.950 90 V HN 0.028 nan 8.190 nan 0.000 0.432 91 L N 0.900 122.136 121.223 0.022 0.000 2.179 91 L HA 0.145 4.475 4.340 -0.018 0.000 0.208 91 L C 2.661 179.526 176.870 -0.008 0.000 1.096 91 L CA 1.585 56.441 54.840 0.026 0.000 0.779 91 L CB -0.886 41.209 42.059 0.059 0.000 0.922 91 L HN 0.522 nan 8.230 nan 0.000 0.443 92 G N -0.822 107.973 108.800 -0.008 0.000 2.446 92 G HA2 -0.327 3.623 3.960 -0.018 0.000 0.217 92 G HA3 -0.327 3.623 3.960 -0.018 0.000 0.217 92 G C 1.795 176.666 174.900 -0.048 0.000 1.168 92 G CA 1.065 46.153 45.100 -0.021 0.000 0.771 92 G HN 0.362 nan 8.290 nan 0.000 0.551 93 S N 0.338 116.008 115.700 -0.051 0.000 2.359 93 S HA -0.109 4.351 4.470 -0.018 0.000 0.224 93 S C 2.449 176.978 174.600 -0.118 0.000 1.035 93 S CA 1.370 59.526 58.200 -0.073 0.000 1.018 93 S CB -0.326 62.838 63.200 -0.061 0.000 0.876 93 S HN 0.369 nan 8.310 nan 0.000 0.448 94 I N 1.111 121.596 120.570 -0.142 0.000 2.226 94 I HA -0.178 3.982 4.170 -0.018 0.000 0.245 94 I C 2.160 178.117 176.117 -0.266 0.000 1.100 94 I CA 1.300 62.450 61.300 -0.250 0.000 1.374 94 I CB -0.408 37.415 38.000 -0.295 0.000 1.057 94 I HN 0.337 nan 8.210 nan 0.000 0.413 95 I N 0.497 120.960 120.570 -0.178 0.000 2.252 95 I HA -0.276 3.884 4.170 -0.018 0.000 0.245 95 I C 2.601 178.614 176.117 -0.174 0.000 1.102 95 I CA 1.319 62.514 61.300 -0.176 0.000 1.385 95 I CB -0.368 37.577 38.000 -0.092 0.000 1.064 95 I HN 0.152 nan 8.210 nan 0.000 0.414 96 K N 0.816 121.136 120.400 -0.134 0.000 2.009 96 K HA -0.168 4.142 4.320 -0.018 0.000 0.210 96 K C 2.346 178.862 176.600 -0.140 0.000 1.049 96 K CA 1.932 58.150 56.287 -0.114 0.000 0.929 96 K CB -0.021 32.428 32.500 -0.086 0.000 0.714 96 K HN 0.146 nan 8.250 nan 0.000 0.440 97 S N 1.245 116.847 115.700 -0.163 0.000 2.353 97 S HA -0.166 4.294 4.470 -0.018 0.000 0.222 97 S C 1.899 176.371 174.600 -0.214 0.000 1.035 97 S CA 1.372 59.467 58.200 -0.175 0.000 1.025 97 S CB -0.366 62.718 63.200 -0.195 0.000 0.902 97 S HN 0.233 nan 8.310 nan 0.000 0.440 98 L N 0.567 121.610 121.223 -0.300 0.000 2.013 98 L HA -0.200 4.129 4.340 -0.018 0.000 0.212 98 L C 2.802 179.506 176.870 -0.277 0.000 1.073 98 L CA 1.487 56.099 54.840 -0.380 0.000 0.753 98 L CB -0.370 41.328 42.059 -0.602 0.000 0.890 98 L HN 0.230 nan 8.230 nan 0.000 0.432 99 R N -0.278 120.087 120.500 -0.225 0.000 2.070 99 R HA -0.104 4.226 4.340 -0.018 0.000 0.227 99 R C 2.222 178.450 176.300 -0.119 0.000 1.147 99 R CA 1.820 57.825 56.100 -0.159 0.000 0.924 99 R CB -0.256 29.966 30.300 -0.130 0.000 0.827 99 R HN 0.403 nan 8.270 nan 0.000 0.431 100 N N 0.462 119.099 118.700 -0.106 0.000 2.109 100 N HA -0.113 4.616 4.740 -0.018 0.000 0.188 100 N C 1.145 176.608 175.510 -0.078 0.000 1.034 100 N CA 1.370 54.371 53.050 -0.081 0.000 0.846 100 N CB -0.356 38.089 38.487 -0.070 0.000 1.010 100 N HN 0.223 nan 8.380 nan 0.000 0.425 101 D N 1.106 121.450 120.400 -0.093 0.000 2.107 101 D HA 0.057 4.687 4.640 -0.018 0.000 0.204 101 D C 2.230 178.481 176.300 -0.082 0.000 0.978 101 D CA 0.532 54.482 54.000 -0.082 0.000 0.852 101 D CB -0.317 40.430 40.800 -0.090 0.000 1.008 101 D HN 0.186 nan 8.370 nan 0.000 0.458 102 I N 0.285 120.788 120.570 -0.112 0.000 2.353 102 I HA 0.008 4.168 4.170 -0.018 0.000 0.248 102 I C 0.802 176.869 176.117 -0.083 0.000 1.119 102 I CA 0.895 62.134 61.300 -0.101 0.000 1.417 102 I CB -0.353 37.557 38.000 -0.150 0.000 1.078 102 I HN 0.108 nan 8.210 nan 0.000 0.421 103 G N 1.909 110.648 108.800 -0.103 0.000 2.894 103 G HA2 0.129 4.078 3.960 -0.018 0.000 0.263 103 G HA3 0.129 4.078 3.960 -0.018 0.000 0.263 103 G C -0.410 174.447 174.900 -0.072 0.000 1.013 103 G CA -0.192 44.863 45.100 -0.076 0.000 1.226 103 G HN 0.714 nan 8.290 nan 0.000 0.563 104 A N 1.054 123.809 122.820 -0.108 0.000 2.540 104 A HA 0.891 5.201 4.320 -0.018 0.000 0.297 104 A C 0.072 177.592 177.584 -0.106 0.000 1.056 104 A CA 0.079 52.066 52.037 -0.083 0.000 0.700 104 A CB 1.230 20.158 19.000 -0.120 0.000 1.280 104 A HN 1.305 nan 8.150 nan 0.000 0.398 105 T N 1.814 116.333 114.554 -0.058 0.000 2.752 105 T HA 0.441 4.780 4.350 -0.018 0.000 0.295 105 T C -0.100 174.501 174.700 -0.164 0.000 0.923 105 T CA 0.126 62.156 62.100 -0.116 0.000 1.112 105 T CB 0.228 69.049 68.868 -0.077 0.000 0.884 105 T HN 0.554 nan 8.240 nan 0.000 0.525 106 V N 5.140 124.912 119.914 -0.236 0.000 2.495 106 V HA 0.321 4.431 4.120 -0.018 0.000 0.298 106 V C -0.390 175.568 176.094 -0.227 0.000 1.031 106 V CA -0.938 61.258 62.300 -0.173 0.000 0.871 106 V CB 1.525 33.247 31.823 -0.169 0.000 0.988 106 V HN 0.823 nan 8.190 nan 0.000 0.432 107 H N 3.335 122.490 119.070 0.142 0.000 2.511 107 H HA 0.367 4.912 4.556 -0.017 0.000 0.328 107 H C -0.332 175.085 175.328 0.149 0.000 1.044 107 H CA -0.406 55.747 56.048 0.174 0.000 1.212 107 H CB 1.927 31.840 29.762 0.251 0.000 1.428 107 H HN 0.714 nan 8.280 nan 0.000 0.483 108 E N 4.990 125.338 120.200 0.246 0.000 2.081 108 E HA 0.232 4.571 4.350 -0.018 0.000 0.281 108 E C -0.722 176.003 176.600 0.208 0.000 0.986 108 E CA -0.543 55.971 56.400 0.191 0.000 0.796 108 E CB 0.451 30.235 29.700 0.139 0.000 1.085 108 E HN 0.474 nan 8.360 nan 0.000 0.398 109 L N 3.826 125.167 121.223 0.197 0.000 2.265 109 L HA 0.286 4.615 4.340 -0.018 0.000 0.288 109 L C 0.064 177.110 176.870 0.294 0.000 1.058 109 L CA -0.389 54.581 54.840 0.218 0.000 0.809 109 L CB 1.478 43.575 42.059 0.064 0.000 1.179 109 L HN 0.442 nan 8.230 nan 0.000 0.429 110 S N 2.102 117.966 115.700 0.272 0.000 2.500 110 S HA 0.370 4.830 4.470 -0.018 0.000 0.301 110 S C 0.539 175.269 174.600 0.217 0.000 1.092 110 S CA -0.766 57.564 58.200 0.217 0.000 1.030 110 S CB 1.810 65.096 63.200 0.143 0.000 1.031 110 S HN 0.674 nan 8.310 nan 0.000 0.483 111 R N 2.510 123.073 120.500 0.104 0.000 2.189 111 R HA 0.119 4.448 4.340 -0.018 0.000 0.218 111 R C 0.062 176.366 176.300 0.008 0.000 1.074 111 R CA 1.680 57.772 56.100 -0.013 0.000 0.991 111 R CB -0.374 29.802 30.300 -0.206 0.000 0.883 111 R HN 0.639 nan 8.270 nan 0.000 0.457 112 D N 1.464 121.889 120.400 0.041 0.000 2.395 112 D HA -0.007 4.622 4.640 -0.018 0.000 0.226 112 D C -0.577 175.762 176.300 0.064 0.000 1.146 112 D CA 0.103 54.130 54.000 0.043 0.000 0.830 112 D CB -0.078 40.746 40.800 0.040 0.000 0.958 112 D HN 0.229 nan 8.370 nan 0.000 0.501 113 K N 1.253 121.706 120.400 0.089 0.000 4.863 113 K HA -0.292 4.018 4.320 -0.018 0.000 0.277 113 K C -0.291 176.357 176.600 0.080 0.000 0.662 113 K CA 0.751 57.098 56.287 0.101 0.000 0.717 113 K CB -1.262 31.303 32.500 0.108 0.000 2.144 113 K HN 0.421 nan 8.250 nan 0.000 0.366 114 E N 1.537 121.783 120.200 0.076 0.000 2.518 114 E HA 0.384 4.723 4.350 -0.018 0.000 0.248 114 E C -0.573 176.063 176.600 0.060 0.000 1.028 114 E CA -1.409 55.028 56.400 0.062 0.000 0.922 114 E CB 0.487 30.219 29.700 0.054 0.000 1.299 114 E HN 0.058 nan 8.360 nan 0.000 0.457 115 K N 1.685 122.115 120.400 0.049 0.000 2.491 115 K HA -0.048 4.261 4.320 -0.018 0.000 0.279 115 K C -0.256 176.373 176.600 0.050 0.000 1.026 115 K CA 0.507 56.821 56.287 0.045 0.000 1.070 115 K CB -0.430 32.091 32.500 0.035 0.000 0.887 115 K HN 0.601 nan 8.250 nan 0.000 0.481 116 N N -0.366 118.365 118.700 0.051 0.000 2.863 116 N HA -0.177 4.552 4.740 -0.018 0.000 0.245 116 N C -0.223 175.336 175.510 0.082 0.000 1.001 116 N CA 1.716 54.800 53.050 0.057 0.000 0.901 116 N CB -1.491 37.025 38.487 0.047 0.000 1.124 116 N HN 0.759 nan 8.380 nan 0.000 0.582 117 T N -2.495 112.113 114.554 0.090 0.000 2.797 117 T HA 0.647 4.987 4.350 -0.018 0.000 0.279 117 T C 0.200 174.979 174.700 0.132 0.000 0.991 117 T CA -0.719 61.453 62.100 0.121 0.000 0.979 117 T CB 2.373 71.312 68.868 0.119 0.000 0.943 117 T HN -0.042 nan 8.240 nan 0.000 0.444 118 V N 5.905 125.921 119.914 0.171 0.000 2.555 118 V HA 0.315 4.425 4.120 -0.018 0.000 0.286 118 V C -1.918 174.311 176.094 0.225 0.000 1.044 118 V CA -1.836 60.571 62.300 0.177 0.000 1.026 118 V CB 0.480 32.447 31.823 0.239 0.000 0.981 118 V HN 0.819 nan 8.190 nan 0.000 0.480 119 P HA -0.086 nan 4.420 nan 0.000 0.261 119 P C -0.227 177.293 177.300 0.367 0.000 1.183 119 P CA -0.099 63.151 63.100 0.250 0.000 0.761 119 P CB 0.266 32.087 31.700 0.202 0.000 0.785 120 W N 6.507 127.887 121.300 0.133 0.000 2.253 120 W HA 0.237 4.886 4.660 -0.017 0.000 0.348 120 W C -0.385 176.274 176.519 0.232 0.000 1.267 120 W CA 0.835 58.239 57.345 0.099 0.000 1.298 120 W CB 0.034 29.508 29.460 0.024 0.000 1.181 120 W HN 0.401 nan 8.180 nan 0.000 0.585 121 F N 3.571 123.065 119.950 -0.761 0.000 2.672 121 F HA 0.490 5.007 4.527 -0.017 0.000 0.311 121 F C -2.775 172.311 175.800 -1.190 0.000 1.113 121 F CA -3.096 54.465 58.000 -0.731 0.000 0.996 121 F CB 0.178 39.065 39.000 -0.189 0.000 1.286 121 F HN 0.104 nan 8.300 nan 0.000 0.441 122 P HA 0.195 nan 4.420 nan 0.000 0.268 122 P C -0.362 177.019 177.300 0.135 0.000 1.204 122 P CA 0.024 62.911 63.100 -0.355 0.000 0.768 122 P CB 1.839 33.441 31.700 -0.164 0.000 0.842 123 R N 1.647 122.185 120.500 0.063 0.000 2.206 123 R HA 0.083 4.412 4.340 -0.018 0.000 0.198 123 R C 0.572 177.133 176.300 0.434 0.000 0.986 123 R CA 0.784 57.039 56.100 0.259 0.000 1.029 123 R CB 0.170 30.550 30.300 0.132 0.000 0.966 123 R HN 0.624 nan 8.270 nan 0.000 0.487 124 T N -2.982 111.753 114.554 0.301 0.000 2.885 124 T HA 0.256 4.595 4.350 -0.018 0.000 0.285 124 T C 1.048 175.729 174.700 -0.032 0.000 1.019 124 T CA -0.808 61.419 62.100 0.211 0.000 1.010 124 T CB 1.704 70.617 68.868 0.076 0.000 1.022 124 T HN 0.061 nan 8.240 nan 0.000 0.466 125 I N 1.135 121.659 120.570 -0.076 0.000 2.264 125 I HA -0.254 3.905 4.170 -0.018 0.000 0.248 125 I C 2.346 178.076 176.117 -0.644 0.000 1.111 125 I CA 1.670 62.637 61.300 -0.555 0.000 1.382 125 I CB -0.011 37.807 38.000 -0.303 0.000 1.060 125 I HN 0.720 nan 8.210 nan 0.000 0.418 126 Q N 0.537 120.065 119.800 -0.454 0.000 2.181 126 Q HA -0.234 4.096 4.340 -0.018 0.000 0.205 126 Q C 1.959 177.880 176.000 -0.132 0.000 0.980 126 Q CA 1.422 57.050 55.803 -0.291 0.000 0.862 126 Q CB -0.311 28.347 28.738 -0.133 0.000 0.905 126 Q HN 0.475 nan 8.270 nan 0.000 0.429 127 E N 0.070 120.230 120.200 -0.066 0.000 2.401 127 E HA -0.135 4.205 4.350 -0.018 0.000 0.199 127 E C 1.453 178.142 176.600 0.147 0.000 1.023 127 E CA 0.513 56.986 56.400 0.122 0.000 0.859 127 E CB -0.061 29.763 29.700 0.206 0.000 0.780 127 E HN 0.451 nan 8.360 nan 0.000 0.523 128 L N 0.762 121.956 121.223 -0.047 0.000 2.456 128 L HA -0.158 4.172 4.340 -0.018 0.000 0.224 128 L C 1.588 178.558 176.870 0.167 0.000 1.148 128 L CA 0.485 55.354 54.840 0.048 0.000 0.825 128 L CB -0.111 41.885 42.059 -0.106 0.000 0.937 128 L HN -0.073 nan 8.230 nan 0.000 0.450 129 D N -0.335 120.131 120.400 0.109 0.000 2.149 129 D HA -0.106 4.524 4.640 -0.018 0.000 0.201 129 D C 2.242 178.583 176.300 0.069 0.000 0.972 129 D CA 0.501 54.557 54.000 0.094 0.000 0.835 129 D CB -0.001 40.817 40.800 0.029 0.000 0.966 129 D HN 0.089 nan 8.370 nan 0.000 0.476 130 R N -0.193 120.350 120.500 0.072 0.000 2.136 130 R HA -0.158 4.171 4.340 -0.018 0.000 0.242 130 R C 1.360 177.426 176.300 -0.390 0.000 1.131 130 R CA 1.180 57.191 56.100 -0.148 0.000 0.937 130 R CB -0.564 29.714 30.300 -0.037 0.000 0.863 130 R HN 0.289 nan 8.270 nan 0.000 0.435 131 F N -0.957 119.040 119.950 0.079 0.000 2.654 131 F HA 0.306 4.823 4.527 -0.018 0.000 0.303 131 F C 1.667 177.530 175.800 0.104 0.000 1.099 131 F CA -0.042 57.994 58.000 0.061 0.000 1.270 131 F CB 0.210 39.242 39.000 0.053 0.000 1.024 131 F HN 0.020 nan 8.300 nan 0.000 0.548 132 A N 0.273 123.243 122.820 0.250 0.000 1.978 132 A HA -0.183 4.127 4.320 -0.018 0.000 0.220 132 A C 1.770 179.493 177.584 0.232 0.000 1.170 132 A CA 1.646 53.835 52.037 0.254 0.000 0.636 132 A CB -0.415 18.760 19.000 0.292 0.000 0.810 132 A HN 0.277 nan 8.150 nan 0.000 0.448 133 N N 0.383 119.217 118.700 0.223 0.000 2.322 133 N HA 0.042 4.771 4.740 -0.018 0.000 0.216 133 N C -0.123 175.538 175.510 0.253 0.000 1.144 133 N CA 0.191 53.426 53.050 0.308 0.000 0.830 133 N CB 0.398 39.072 38.487 0.311 0.000 1.034 133 N HN 0.332 nan 8.380 nan 0.000 0.484 134 Q N 1.171 121.099 119.800 0.213 0.000 2.963 134 Q HA 0.213 4.543 4.340 -0.018 0.000 0.262 134 Q C 0.052 176.151 176.000 0.165 0.000 1.318 134 Q CA -0.220 55.697 55.803 0.190 0.000 1.089 134 Q CB 0.252 29.143 28.738 0.256 0.000 1.424 134 Q HN 0.162 nan 8.270 nan 0.000 0.560 135 I N 0.492 121.173 120.570 0.185 0.000 2.970 135 I HA 0.214 4.374 4.170 -0.018 0.000 0.310 135 I C 1.304 177.487 176.117 0.111 0.000 1.010 135 I CA -0.634 60.758 61.300 0.152 0.000 1.228 135 I CB 0.230 38.344 38.000 0.189 0.000 1.433 135 I HN 0.236 nan 8.210 nan 0.000 0.573 144 A N 1.107 123.341 122.820 -0.977 0.000 1.909 144 A HA -0.306 4.004 4.320 -0.018 0.000 0.221 144 A C 1.579 178.871 177.584 -0.487 0.000 1.223 144 A CA 2.762 54.082 52.037 -1.195 0.000 0.658 144 A CB -0.734 17.904 19.000 -0.603 0.000 0.831 144 A HN 0.248 nan 8.150 nan 0.000 0.462 145 D N -1.606 118.668 120.400 -0.210 0.000 2.149 145 D HA 0.024 4.654 4.640 -0.018 0.000 0.201 145 D C 0.955 177.287 176.300 0.054 0.000 0.972 145 D CA 0.906 54.878 54.000 -0.047 0.000 0.835 145 D CB -0.571 40.228 40.800 -0.001 0.000 0.966 145 D HN 0.732 nan 8.370 nan 0.000 0.476 146 H N 2.091 121.166 119.070 0.008 0.000 3.167 146 H HA 0.017 4.562 4.556 -0.018 0.000 0.306 146 H C -2.093 173.295 175.328 0.100 0.000 0.965 146 H CA -1.162 54.945 56.048 0.099 0.000 1.408 146 H CB 0.569 30.403 29.762 0.121 0.000 1.406 146 H HN -0.065 nan 8.280 nan 0.000 0.576 147 P HA 0.086 nan 4.420 nan 0.000 0.269 147 P C 0.504 177.627 177.300 -0.295 0.000 1.252 147 P CA 0.929 63.911 63.100 -0.198 0.000 0.780 147 P CB 0.685 32.309 31.700 -0.127 0.000 0.829 148 G N 3.101 111.698 108.800 -0.338 0.000 2.227 148 G HA2 -0.284 3.666 3.960 -0.018 0.000 0.168 148 G HA3 -0.284 3.666 3.960 -0.018 0.000 0.168 148 G C 0.407 175.419 174.900 0.188 0.000 1.006 148 G CA -0.071 44.816 45.100 -0.355 0.000 0.684 148 G HN 0.420 nan 8.290 nan 0.000 0.489 149 F N 2.210 122.218 119.950 0.097 0.000 2.134 149 F HA 0.110 4.627 4.527 -0.018 0.000 0.299 149 F C 2.223 178.063 175.800 0.067 0.000 1.097 149 F CA 2.117 60.179 58.000 0.105 0.000 1.264 149 F CB 0.148 39.203 39.000 0.091 0.000 1.001 149 F HN 0.183 nan 8.300 nan 0.000 0.479 150 K N -0.199 120.187 120.400 -0.023 0.000 2.437 150 K HA 0.032 4.342 4.320 -0.018 0.000 0.198 150 K C -0.217 176.357 176.600 -0.042 0.000 1.024 150 K CA 0.133 56.354 56.287 -0.111 0.000 1.148 150 K CB -0.188 32.313 32.500 0.002 0.000 0.860 150 K HN 0.151 nan 8.250 nan 0.000 0.515 151 D N 2.603 123.015 120.400 0.019 0.000 2.467 151 D HA 0.107 4.737 4.640 -0.018 0.000 0.220 151 D C -1.559 174.816 176.300 0.126 0.000 1.103 151 D CA -2.507 51.565 54.000 0.120 0.000 0.886 151 D CB 1.521 42.485 40.800 0.272 0.000 1.025 151 D HN -0.107 nan 8.370 nan 0.000 0.514 152 P HA -0.201 nan 4.420 nan 0.000 0.214 152 P C 1.658 178.999 177.300 0.068 0.000 1.163 152 P CA 0.723 63.842 63.100 0.032 0.000 0.889 152 P CB 0.357 32.064 31.700 0.012 0.000 0.790 153 V N -1.047 118.927 119.914 0.101 0.000 2.332 153 V HA -0.264 3.846 4.120 -0.018 0.000 0.248 153 V C 2.642 178.830 176.094 0.157 0.000 1.055 153 V CA 1.945 64.309 62.300 0.107 0.000 1.038 153 V CB -1.575 30.319 31.823 0.117 0.000 0.651 153 V HN -0.016 nan 8.190 nan 0.000 0.450 154 Y N 1.167 121.537 120.300 0.118 0.000 2.133 154 Y HA -0.173 4.366 4.550 -0.018 0.000 0.287 154 Y C 2.765 178.730 175.900 0.108 0.000 1.134 154 Y CA 1.643 59.843 58.100 0.165 0.000 1.133 154 Y CB -0.338 38.313 38.460 0.318 0.000 0.987 154 Y HN 0.066 nan 8.280 nan 0.000 0.502 155 R N -0.140 120.416 120.500 0.093 0.000 2.103 155 R HA -0.234 4.096 4.340 -0.018 0.000 0.242 155 R C 2.416 178.662 176.300 -0.089 0.000 1.142 155 R CA 1.376 57.453 56.100 -0.038 0.000 0.960 155 R CB -0.772 29.526 30.300 -0.004 0.000 0.858 155 R HN 0.456 nan 8.270 nan 0.000 0.439 156 A N 1.103 123.893 122.820 -0.051 0.000 1.898 156 A HA -0.185 4.124 4.320 -0.018 0.000 0.216 156 A C 2.138 179.663 177.584 -0.098 0.000 1.181 156 A CA 1.433 53.433 52.037 -0.060 0.000 0.620 156 A CB -0.370 18.608 19.000 -0.037 0.000 0.819 156 A HN 0.131 nan 8.150 nan 0.000 0.442 157 R N -0.152 120.283 120.500 -0.107 0.000 2.105 157 R HA -0.077 4.252 4.340 -0.018 0.000 0.239 157 R C 2.063 178.301 176.300 -0.103 0.000 1.135 157 R CA 1.558 57.584 56.100 -0.124 0.000 0.967 157 R CB -0.410 29.867 30.300 -0.039 0.000 0.861 157 R HN 0.356 nan 8.270 nan 0.000 0.442 158 R N 0.515 120.895 120.500 -0.200 0.000 2.115 158 R HA -0.018 4.311 4.340 -0.018 0.000 0.230 158 R C 1.920 178.172 176.300 -0.080 0.000 1.111 158 R CA 0.820 56.811 56.100 -0.182 0.000 0.976 158 R CB -0.390 29.663 30.300 -0.413 0.000 0.870 158 R HN 0.166 nan 8.270 nan 0.000 0.445 159 K N 1.325 121.672 120.400 -0.088 0.000 2.026 159 K HA -0.187 4.122 4.320 -0.018 0.000 0.208 159 K C 1.968 178.542 176.600 -0.043 0.000 1.048 159 K CA 1.390 57.653 56.287 -0.040 0.000 0.929 159 K CB -0.132 32.346 32.500 -0.038 0.000 0.713 159 K HN 0.264 nan 8.250 nan 0.000 0.439 160 Q N -0.575 119.153 119.800 -0.119 0.000 2.045 160 Q HA -0.195 4.135 4.340 -0.018 0.000 0.206 160 Q C 2.020 177.901 176.000 -0.200 0.000 0.991 160 Q CA 2.071 57.747 55.803 -0.211 0.000 0.851 160 Q CB -0.249 28.258 28.738 -0.385 0.000 0.911 160 Q HN 0.179 nan 8.270 nan 0.000 0.418 161 F N 0.249 120.163 119.950 -0.060 0.000 2.186 161 F HA -0.056 4.461 4.527 -0.017 0.000 0.299 161 F C 2.422 178.186 175.800 -0.060 0.000 1.090 161 F CA 1.042 59.026 58.000 -0.028 0.000 1.307 161 F CB -0.785 38.253 39.000 0.064 0.000 1.019 161 F HN 0.248 nan 8.300 nan 0.000 0.489 162 A N -0.136 122.723 122.820 0.065 0.000 1.902 162 A HA -0.177 4.132 4.320 -0.018 0.000 0.217 162 A C 2.026 179.488 177.584 -0.204 0.000 1.181 162 A CA 1.945 53.877 52.037 -0.175 0.000 0.623 162 A CB -0.803 18.123 19.000 -0.125 0.000 0.818 162 A HN 0.248 nan 8.150 nan 0.000 0.443 163 D N 0.186 120.602 120.400 0.027 0.000 2.092 163 D HA -0.150 4.480 4.640 -0.018 0.000 0.193 163 D C 1.842 178.197 176.300 0.092 0.000 0.994 163 D CA 1.316 55.391 54.000 0.126 0.000 0.828 163 D CB -0.417 40.420 40.800 0.062 0.000 0.963 163 D HN 0.508 nan 8.370 nan 0.000 0.450 164 I N 1.046 121.643 120.570 0.044 0.000 2.194 164 I HA -0.311 3.848 4.170 -0.018 0.000 0.246 164 I C 2.424 178.606 176.117 0.109 0.000 1.093 164 I CA 1.183 62.526 61.300 0.072 0.000 1.355 164 I CB -0.188 37.850 38.000 0.063 0.000 1.046 164 I HN -0.053 nan 8.210 nan 0.000 0.413 165 A N 0.266 123.107 122.820 0.035 0.000 1.841 165 A HA -0.223 4.086 4.320 -0.018 0.000 0.214 165 A C 2.152 179.810 177.584 0.123 0.000 1.195 165 A CA 1.420 53.474 52.037 0.028 0.000 0.611 165 A CB -1.066 17.863 19.000 -0.118 0.000 0.835 165 A HN 0.338 nan 8.150 nan 0.000 0.443 166 Y N 1.044 121.417 120.300 0.122 0.000 2.151 166 Y HA -0.212 4.327 4.550 -0.017 0.000 0.284 166 Y C 2.309 178.257 175.900 0.079 0.000 1.166 166 Y CA 1.464 59.617 58.100 0.089 0.000 1.163 166 Y CB -0.630 37.863 38.460 0.055 0.000 0.974 166 Y HN 0.344 nan 8.280 nan 0.000 0.511 167 N N -1.430 117.413 118.700 0.238 0.000 2.457 167 N HA -0.129 4.600 4.740 -0.018 0.000 0.180 167 N C 0.221 175.804 175.510 0.122 0.000 1.050 167 N CA 0.207 53.342 53.050 0.142 0.000 0.906 167 N CB -0.542 38.009 38.487 0.107 0.000 0.968 167 N HN 0.270 nan 8.380 nan 0.000 0.445 168 Y N 1.780 122.117 120.300 0.062 0.000 2.578 168 Y HA 0.115 4.654 4.550 -0.017 0.000 0.339 168 Y C 0.265 176.192 175.900 0.045 0.000 1.231 168 Y CA 0.128 58.252 58.100 0.041 0.000 1.461 168 Y CB 0.355 38.837 38.460 0.037 0.000 1.323 168 Y HN -0.195 nan 8.280 nan 0.000 0.590 169 R N 3.437 123.358 120.500 -0.966 0.000 2.574 169 R HA 0.215 4.545 4.340 -0.018 0.000 0.288 169 R C -1.541 174.244 176.300 -0.859 0.000 1.004 169 R CA -1.145 54.586 56.100 -0.615 0.000 0.895 169 R CB 0.355 30.456 30.300 -0.332 0.000 1.191 169 R HN 0.880 nan 8.270 nan 0.000 0.444 170 H N 1.158 119.979 119.070 -0.415 0.000 3.038 170 H HA 0.230 4.775 4.556 -0.018 0.000 0.338 170 H C 1.283 176.498 175.328 -0.188 0.000 1.041 170 H CA 2.496 58.425 56.048 -0.199 0.000 1.394 170 H CB 0.499 30.215 29.762 -0.077 0.000 1.357 170 H HN 0.801 nan 8.280 nan 0.000 0.600 171 G N 2.908 111.195 108.800 -0.854 0.000 2.317 171 G HA2 -0.286 3.664 3.960 -0.018 0.000 0.227 171 G HA3 -0.286 3.664 3.960 -0.018 0.000 0.227 171 G C 0.177 174.935 174.900 -0.236 0.000 1.042 171 G CA 0.270 45.060 45.100 -0.516 0.000 0.623 171 G HN 0.774 nan 8.290 nan 0.000 0.509 172 Q N 2.187 121.836 119.800 -0.252 0.000 2.394 172 Q HA 0.439 4.769 4.340 -0.018 0.000 0.248 172 Q C -2.203 173.868 176.000 0.118 0.000 0.992 172 Q CA -1.116 54.621 55.803 -0.109 0.000 0.888 172 Q CB 0.814 29.424 28.738 -0.214 0.000 1.257 172 Q HN 0.377 nan 8.270 nan 0.000 0.462 173 P HA 0.137 nan 4.420 nan 0.000 0.279 173 P C -0.628 176.792 177.300 0.201 0.000 1.239 173 P CA -0.072 63.104 63.100 0.126 0.000 0.789 173 P CB 0.611 32.349 31.700 0.064 0.000 0.933 174 I N 5.107 125.752 120.570 0.124 0.000 2.587 174 I HA 0.059 4.219 4.170 -0.018 0.000 0.284 174 I C -1.629 174.518 176.117 0.050 0.000 1.134 174 I CA -1.728 59.587 61.300 0.025 0.000 1.410 174 I CB -0.136 37.793 38.000 -0.119 0.000 1.392 174 I HN 0.184 nan 8.210 nan 0.000 0.545 175 P HA 0.058 nan 4.420 nan 0.000 0.265 175 P C -0.799 176.518 177.300 0.027 0.000 1.193 175 P CA 0.050 63.176 63.100 0.044 0.000 0.765 175 P CB 0.357 32.082 31.700 0.042 0.000 0.823 176 R N 1.424 121.934 120.500 0.015 0.000 2.410 176 R HA 0.526 4.856 4.340 -0.018 0.000 0.288 176 R C -0.505 175.776 176.300 -0.031 0.000 1.051 176 R CA -0.904 55.205 56.100 0.015 0.000 1.021 176 R CB 0.752 31.062 30.300 0.017 0.000 1.032 176 R HN 0.240 nan 8.270 nan 0.000 0.481 177 V N 1.715 121.596 119.914 -0.054 0.000 2.604 177 V HA 0.179 4.289 4.120 -0.018 0.000 0.305 177 V C 0.001 175.957 176.094 -0.230 0.000 1.043 177 V CA -0.857 61.320 62.300 -0.206 0.000 0.888 177 V CB 1.771 33.385 31.823 -0.347 0.000 0.995 177 V HN 0.735 nan 8.190 nan 0.000 0.429 178 E N 2.985 123.073 120.200 -0.187 0.000 2.180 178 E HA 0.257 4.596 4.350 -0.018 0.000 0.283 178 E C -1.394 175.122 176.600 -0.139 0.000 1.061 178 E CA -0.312 56.034 56.400 -0.091 0.000 0.861 178 E CB 0.484 30.149 29.700 -0.058 0.000 1.056 178 E HN 0.605 nan 8.360 nan 0.000 0.407 179 Y N 2.035 122.338 120.300 0.006 0.000 2.304 179 Y HA 0.050 4.589 4.550 -0.017 0.000 0.327 179 Y C 1.299 177.210 175.900 0.018 0.000 1.209 179 Y CA -0.349 57.772 58.100 0.034 0.000 1.299 179 Y CB 1.112 39.570 38.460 -0.004 0.000 1.249 179 Y HN 0.448 nan 8.280 nan 0.000 0.519 180 T N -1.180 113.481 114.554 0.178 0.000 2.813 180 T HA 0.075 4.414 4.350 -0.018 0.000 0.297 180 T C 0.998 175.766 174.700 0.113 0.000 1.036 180 T CA -0.808 61.359 62.100 0.111 0.000 1.044 180 T CB 0.925 69.851 68.868 0.096 0.000 0.993 180 T HN 0.605 nan 8.240 nan 0.000 0.535 181 E N 1.166 121.411 120.200 0.074 0.000 2.085 181 E HA -0.135 4.204 4.350 -0.018 0.000 0.194 181 E C 2.027 178.669 176.600 0.071 0.000 0.994 181 E CA 1.415 57.851 56.400 0.061 0.000 0.801 181 E CB -0.372 29.354 29.700 0.043 0.000 0.743 181 E HN 0.795 nan 8.360 nan 0.000 0.453 182 E N 1.095 121.338 120.200 0.072 0.000 2.070 182 E HA -0.192 4.148 4.350 -0.018 0.000 0.197 182 E C 2.051 178.706 176.600 0.092 0.000 1.004 182 E CA 1.459 57.900 56.400 0.067 0.000 0.805 182 E CB -0.214 29.518 29.700 0.054 0.000 0.744 182 E HN 0.392 nan 8.360 nan 0.000 0.451 183 E N 0.469 120.749 120.200 0.133 0.000 2.051 183 E HA -0.173 4.166 4.350 -0.018 0.000 0.192 183 E C 1.999 178.685 176.600 0.144 0.000 0.991 183 E CA 1.148 57.654 56.400 0.177 0.000 0.799 183 E CB -0.086 29.791 29.700 0.296 0.000 0.748 183 E HN 0.124 nan 8.360 nan 0.000 0.449 184 K N 0.523 120.986 120.400 0.105 0.000 2.103 184 K HA -0.230 4.079 4.320 -0.018 0.000 0.207 184 K C 2.243 178.936 176.600 0.154 0.000 1.048 184 K CA 1.309 57.640 56.287 0.074 0.000 0.930 184 K CB -0.046 32.469 32.500 0.026 0.000 0.716 184 K HN -0.046 nan 8.250 nan 0.000 0.444 185 Q N 0.292 120.160 119.800 0.114 0.000 2.119 185 Q HA -0.106 4.224 4.340 -0.018 0.000 0.201 185 Q C 1.686 177.756 176.000 0.118 0.000 0.972 185 Q CA 1.939 57.801 55.803 0.099 0.000 0.847 185 Q CB -0.123 28.655 28.738 0.066 0.000 0.903 185 Q HN 0.234 nan 8.270 nan 0.000 0.433 186 T N 0.120 114.756 114.554 0.136 0.000 2.708 186 T HA -0.178 4.161 4.350 -0.018 0.000 0.266 186 T C 1.172 175.988 174.700 0.193 0.000 1.037 186 T CA 1.199 63.385 62.100 0.143 0.000 1.146 186 T CB -0.655 68.301 68.868 0.146 0.000 0.865 186 T HN 0.550 nan 8.240 nan 0.000 0.435 187 W N 2.196 123.509 121.300 0.021 0.000 2.317 187 W HA -0.204 4.446 4.660 -0.017 0.000 0.318 187 W C 2.315 178.884 176.519 0.084 0.000 1.227 187 W CA 1.503 58.860 57.345 0.019 0.000 1.269 187 W CB -1.004 28.405 29.460 -0.085 0.000 1.155 187 W HN 0.358 nan 8.180 nan 0.000 0.484 188 G N 0.466 109.345 108.800 0.133 0.000 2.469 188 G HA2 -0.321 3.628 3.960 -0.018 0.000 0.219 188 G HA3 -0.321 3.628 3.960 -0.018 0.000 0.219 188 G C 1.451 176.361 174.900 0.018 0.000 1.150 188 G CA 1.975 47.086 45.100 0.018 0.000 0.763 188 G HN 0.341 nan 8.290 nan 0.000 0.561 189 T N 0.787 115.361 114.554 0.033 0.000 2.684 189 T HA -0.142 4.197 4.350 -0.018 0.000 0.267 189 T C 2.560 177.266 174.700 0.011 0.000 1.036 189 T CA 1.506 63.614 62.100 0.012 0.000 1.148 189 T CB -0.305 68.576 68.868 0.021 0.000 0.863 189 T HN 0.104 nan 8.240 nan 0.000 0.436 190 V N 0.739 120.681 119.914 0.047 0.000 2.323 190 V HA -0.061 4.048 4.120 -0.018 0.000 0.244 190 V C 1.946 178.020 176.094 -0.033 0.000 1.041 190 V CA 1.401 63.781 62.300 0.135 0.000 1.025 190 V CB -0.831 31.036 31.823 0.074 0.000 0.656 190 V HN 0.357 nan 8.190 nan 0.000 0.451 191 F N 1.563 121.278 119.950 -0.392 0.000 2.025 191 F HA -0.278 4.239 4.527 -0.016 0.000 0.297 191 F C 2.692 178.352 175.800 -0.233 0.000 1.132 191 F CA 2.496 60.234 58.000 -0.436 0.000 1.191 191 F CB -0.382 38.221 39.000 -0.662 0.000 0.963 191 F HN -0.038 nan 8.300 nan 0.000 0.481 192 R N 0.085 120.685 120.500 0.168 0.000 2.133 192 R HA -0.209 4.120 4.340 -0.018 0.000 0.245 192 R C 2.123 178.364 176.300 -0.098 0.000 1.137 192 R CA 2.830 58.976 56.100 0.078 0.000 0.947 192 R CB -1.165 29.165 30.300 0.051 0.000 0.865 192 R HN 0.418 nan 8.270 nan 0.000 0.437 193 T N 0.994 115.480 114.554 -0.114 0.000 2.652 193 T HA -0.147 4.192 4.350 -0.018 0.000 0.267 193 T C 1.864 176.425 174.700 -0.232 0.000 1.039 193 T CA 1.744 63.756 62.100 -0.146 0.000 1.153 193 T CB -0.334 68.446 68.868 -0.147 0.000 0.863 193 T HN 0.152 nan 8.240 nan 0.000 0.428 194 L N 0.683 121.713 121.223 -0.321 0.000 1.994 194 L HA -0.115 4.214 4.340 -0.018 0.000 0.208 194 L C 2.805 178.945 176.870 -1.216 0.000 1.071 194 L CA 1.508 55.891 54.840 -0.762 0.000 0.745 194 L CB -0.553 41.019 42.059 -0.812 0.000 0.892 194 L HN 0.200 nan 8.230 nan 0.000 0.431 195 K N 0.604 120.389 120.400 -1.025 0.000 2.059 195 K HA -0.199 4.111 4.320 -0.018 0.000 0.212 195 K C 1.378 177.696 176.600 -0.469 0.000 1.050 195 K CA 1.572 57.375 56.287 -0.807 0.000 0.927 195 K CB -0.147 32.046 32.500 -0.511 0.000 0.714 195 K HN 0.305 nan 8.250 nan 0.000 0.447 196 A N 0.871 123.491 122.820 -0.332 0.000 2.604 196 A HA 0.143 4.452 4.320 -0.018 0.000 0.248 196 A C 0.726 178.191 177.584 -0.199 0.000 1.466 196 A CA 0.230 52.153 52.037 -0.190 0.000 1.222 196 A CB -0.120 18.806 19.000 -0.125 0.000 0.945 196 A HN 0.392 nan 8.150 nan 0.000 0.600 197 L N -3.305 117.757 121.223 -0.269 0.000 4.623 197 L HA 0.216 4.546 4.340 -0.018 0.000 0.468 197 L C 0.956 177.784 176.870 -0.070 0.000 0.911 197 L CA 0.591 55.320 54.840 -0.185 0.000 1.860 197 L CB -0.525 41.349 42.059 -0.309 0.000 2.029 197 L HN 0.320 nan 8.230 nan 0.000 0.620 198 Y N 0.615 120.816 120.300 -0.165 0.000 2.200 198 Y HA -0.127 4.412 4.550 -0.019 0.000 0.290 198 Y C 2.521 178.371 175.900 -0.082 0.000 1.137 198 Y CA 1.681 59.678 58.100 -0.172 0.000 1.163 198 Y CB -0.467 37.833 38.460 -0.266 0.000 0.988 198 Y HN 0.166 nan 8.280 nan 0.000 0.518 199 K N -0.026 120.428 120.400 0.089 0.000 2.074 199 K HA -0.207 4.102 4.320 -0.018 0.000 0.209 199 K C 1.993 178.608 176.600 0.026 0.000 1.048 199 K CA 2.276 58.586 56.287 0.039 0.000 0.926 199 K CB -0.233 32.276 32.500 0.015 0.000 0.713 199 K HN 0.460 nan 8.250 nan 0.000 0.444 200 T N -3.343 111.239 114.554 0.047 0.000 3.057 200 T HA 0.031 4.370 4.350 -0.018 0.000 0.254 200 T C 1.190 175.777 174.700 -0.189 0.000 1.094 200 T CA 0.755 62.830 62.100 -0.042 0.000 1.088 200 T CB -0.107 68.745 68.868 -0.027 0.000 0.934 200 T HN 0.313 nan 8.240 nan 0.000 0.497 201 H N 0.888 119.937 119.070 -0.035 0.000 2.927 201 H HA 0.691 5.240 4.556 -0.013 0.000 0.255 201 H C 1.144 176.429 175.328 -0.072 0.000 0.974 201 H CA 0.036 56.051 56.048 -0.055 0.000 1.199 201 H CB 0.214 29.937 29.762 -0.066 0.000 1.447 201 H HN 0.520 nan 8.280 nan 0.000 0.467 202 A N 1.228 124.078 122.820 0.050 0.000 2.371 202 A HA 0.374 4.684 4.320 -0.018 0.000 0.257 202 A C 0.661 178.227 177.584 -0.029 0.000 1.089 202 A CA -0.321 51.667 52.037 -0.082 0.000 0.794 202 A CB -0.151 18.709 19.000 -0.233 0.000 1.029 202 A HN 0.601 nan 8.150 nan 0.000 0.488 203 C N 0.834 120.126 119.300 -0.014 0.000 2.727 203 C HA 0.266 4.715 4.460 -0.018 0.000 0.401 203 C C 1.485 176.523 174.990 0.080 0.000 1.294 203 C CA -0.193 58.852 59.018 0.046 0.000 2.134 203 C CB -0.987 26.807 27.740 0.089 0.000 2.724 203 C HN 0.908 nan 8.230 nan 0.000 0.677 204 Y N 1.657 121.943 120.300 -0.023 0.000 2.081 204 Y HA -0.181 4.358 4.550 -0.019 0.000 0.280 204 Y C 2.376 178.307 175.900 0.052 0.000 1.163 204 Y CA 2.736 60.835 58.100 -0.002 0.000 1.135 204 Y CB -0.391 38.035 38.460 -0.056 0.000 0.970 204 Y HN 0.833 nan 8.280 nan 0.000 0.498 205 E N -1.097 119.265 120.200 0.270 0.000 2.114 205 E HA -0.314 4.026 4.350 -0.018 0.000 0.199 205 E C 2.028 178.692 176.600 0.106 0.000 1.008 205 E CA 1.918 58.466 56.400 0.246 0.000 0.810 205 E CB -0.495 29.427 29.700 0.370 0.000 0.739 205 E HN 0.735 nan 8.360 nan 0.000 0.456 206 H N 0.312 119.345 119.070 -0.062 0.000 2.299 206 H HA -0.001 4.544 4.556 -0.018 0.000 0.302 206 H C 1.621 176.840 175.328 -0.182 0.000 1.078 206 H CA 1.754 57.686 56.048 -0.194 0.000 1.323 206 H CB 0.024 29.588 29.762 -0.329 0.000 1.381 206 H HN 0.024 nan 8.280 nan 0.000 0.498 207 N N -0.539 118.102 118.700 -0.098 0.000 2.364 207 N HA -0.155 4.574 4.740 -0.018 0.000 0.183 207 N C 1.623 177.022 175.510 -0.185 0.000 1.022 207 N CA 1.178 54.139 53.050 -0.149 0.000 0.883 207 N CB -0.344 38.067 38.487 -0.127 0.000 0.965 207 N HN 0.563 nan 8.380 nan 0.000 0.438 208 H N 0.291 119.168 119.070 -0.321 0.000 2.343 208 H HA 0.188 4.733 4.556 -0.017 0.000 0.303 208 H C 1.955 177.214 175.328 -0.115 0.000 1.068 208 H CA 1.208 57.093 56.048 -0.271 0.000 1.359 208 H CB -0.026 29.605 29.762 -0.218 0.000 1.402 208 H HN 0.073 nan 8.280 nan 0.000 0.515 209 I N -0.769 119.740 120.570 -0.101 0.000 2.500 209 I HA -0.139 4.021 4.170 -0.018 0.000 0.252 209 I C 1.786 177.785 176.117 -0.196 0.000 1.142 209 I CA 0.403 61.634 61.300 -0.116 0.000 1.451 209 I CB -0.247 37.723 38.000 -0.051 0.000 1.093 209 I HN 0.187 nan 8.210 nan 0.000 0.430 210 F N 2.584 122.278 119.950 -0.427 0.000 2.063 210 F HA -0.217 4.300 4.527 -0.017 0.000 0.298 210 F C -0.516 175.122 175.800 -0.270 0.000 1.109 210 F CA 2.267 60.006 58.000 -0.435 0.000 1.212 210 F CB -1.604 37.110 39.000 -0.477 0.000 0.973 210 F HN 0.047 nan 8.300 nan 0.000 0.480 211 P HA -0.210 nan 4.420 nan 0.000 0.216 211 P C 1.942 179.154 177.300 -0.146 0.000 1.150 211 P CA 1.770 64.840 63.100 -0.050 0.000 0.843 211 P CB -0.173 31.510 31.700 -0.028 0.000 0.787 212 L N -1.879 119.267 121.223 -0.130 0.000 2.093 212 L HA -0.123 4.207 4.340 -0.018 0.000 0.208 212 L C 2.465 179.207 176.870 -0.215 0.000 1.085 212 L CA 1.104 55.959 54.840 0.025 0.000 0.755 212 L CB -0.865 41.323 42.059 0.215 0.000 0.904 212 L HN -0.050 nan 8.230 nan 0.000 0.435 213 L N -0.567 120.277 121.223 -0.633 0.000 2.141 213 L HA -0.173 4.157 4.340 -0.018 0.000 0.209 213 L C 2.513 178.974 176.870 -0.682 0.000 1.094 213 L CA 1.134 55.312 54.840 -1.104 0.000 0.763 213 L CB -0.357 40.590 42.059 -1.853 0.000 0.908 213 L HN 0.310 nan 8.230 nan 0.000 0.437 214 E N -0.114 119.786 120.200 -0.500 0.000 2.046 214 E HA -0.237 4.103 4.350 -0.018 0.000 0.190 214 E C 2.035 178.539 176.600 -0.160 0.000 0.982 214 E CA 0.883 57.182 56.400 -0.167 0.000 0.800 214 E CB 0.066 29.732 29.700 -0.056 0.000 0.756 214 E HN 0.149 nan 8.360 nan 0.000 0.449 215 K N -0.009 120.232 120.400 -0.265 0.000 2.097 215 K HA -0.107 4.202 4.320 -0.018 0.000 0.205 215 K C 1.175 177.406 176.600 -0.616 0.000 1.050 215 K CA 1.311 57.321 56.287 -0.461 0.000 0.938 215 K CB 0.053 32.167 32.500 -0.644 0.000 0.718 215 K HN 0.149 nan 8.250 nan 0.000 0.442 216 Y N -2.763 117.467 120.300 -0.116 0.000 2.483 216 Y HA 0.167 4.706 4.550 -0.018 0.000 0.258 216 Y C 1.490 177.333 175.900 -0.094 0.000 1.083 216 Y CA -0.231 57.824 58.100 -0.074 0.000 1.283 216 Y CB 0.405 38.870 38.460 0.009 0.000 1.178 216 Y HN -0.041 nan 8.280 nan 0.000 0.515 217 C N -0.029 119.242 119.300 -0.047 0.000 2.974 217 C HA 0.548 4.997 4.460 -0.018 0.000 0.282 217 C C 1.738 176.822 174.990 0.156 0.000 1.292 217 C CA 0.362 59.410 59.018 0.051 0.000 1.710 217 C CB -0.760 26.974 27.740 -0.010 0.000 2.036 217 C HN 0.825 nan 8.230 nan 0.000 0.629 218 G N 0.822 109.675 108.800 0.089 0.000 2.147 218 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.244 218 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.244 218 G C -0.118 174.819 174.900 0.062 0.000 1.005 218 G CA -0.409 44.710 45.100 0.032 0.000 0.713 218 G HN 0.439 nan 8.290 nan 0.000 0.515 219 F N 1.808 121.708 119.950 -0.084 0.000 2.600 219 F HA 0.459 4.975 4.527 -0.017 0.000 0.345 219 F C 1.372 177.179 175.800 0.013 0.000 1.271 219 F CA 0.186 58.228 58.000 0.071 0.000 1.138 219 F CB 0.140 39.124 39.000 -0.027 0.000 1.449 219 F HN 0.112 nan 8.300 nan 0.000 0.645 220 R N 1.146 121.599 120.500 -0.078 0.000 2.888 220 R HA 0.243 4.572 4.340 -0.018 0.000 0.266 220 R C 1.098 176.980 176.300 -0.696 0.000 1.020 220 R CA -0.797 55.095 56.100 -0.346 0.000 0.963 220 R CB 1.499 31.713 30.300 -0.142 0.000 1.197 220 R HN 0.531 nan 8.270 nan 0.000 0.481 221 E N 0.217 119.957 120.200 -0.766 0.000 2.482 221 E HA -0.115 4.224 4.350 -0.018 0.000 0.196 221 E C 0.025 176.584 176.600 -0.068 0.000 1.047 221 E CA 0.954 57.036 56.400 -0.530 0.000 0.869 221 E CB 0.121 29.693 29.700 -0.213 0.000 0.836 221 E HN 0.545 nan 8.360 nan 0.000 0.520 222 D N 0.233 120.596 120.400 -0.060 0.000 2.538 222 D HA 0.091 4.720 4.640 -0.018 0.000 0.231 222 D C -0.639 175.631 176.300 -0.050 0.000 1.229 222 D CA -0.488 53.506 54.000 -0.010 0.000 0.828 222 D CB -0.179 40.606 40.800 -0.025 0.000 1.035 222 D HN 0.081 nan 8.370 nan 0.000 0.495 223 N N 0.171 118.809 118.700 -0.104 0.000 2.493 223 N HA 0.269 4.998 4.740 -0.018 0.000 0.279 223 N C -1.757 173.312 175.510 -0.735 0.000 1.082 223 N CA -0.466 52.412 53.050 -0.286 0.000 0.963 223 N CB 1.706 40.077 38.487 -0.194 0.000 1.627 223 N HN -0.055 nan 8.380 nan 0.000 0.499 224 I N 3.892 123.881 120.570 -0.969 0.000 2.352 224 I HA 0.349 4.508 4.170 -0.018 0.000 0.290 224 I C -1.868 173.667 176.117 -0.970 0.000 1.036 224 I CA -1.897 58.456 61.300 -1.578 0.000 1.336 224 I CB 1.159 38.180 38.000 -1.632 0.000 1.407 224 I HN 0.406 nan 8.210 nan 0.000 0.497 225 P HA 0.033 nan 4.420 nan 0.000 0.269 225 P C -0.982 176.138 177.300 -0.301 0.000 1.209 225 P CA -0.369 62.429 63.100 -0.503 0.000 0.776 225 P CB 0.395 31.756 31.700 -0.565 0.000 0.876 226 Q N 2.040 121.776 119.800 -0.107 0.000 2.286 226 Q HA 0.154 4.483 4.340 -0.018 0.000 0.257 226 Q C 1.410 177.417 176.000 0.011 0.000 0.941 226 Q CA -0.174 55.629 55.803 0.000 0.000 0.912 226 Q CB 0.799 29.556 28.738 0.032 0.000 1.192 226 Q HN 0.496 nan 8.270 nan 0.000 0.410 227 L N 1.400 122.636 121.223 0.022 0.000 2.129 227 L HA -0.274 4.055 4.340 -0.018 0.000 0.212 227 L C 2.066 178.961 176.870 0.042 0.000 1.087 227 L CA 1.387 56.242 54.840 0.024 0.000 0.757 227 L CB -0.178 41.874 42.059 -0.012 0.000 0.896 227 L HN 0.647 nan 8.230 nan 0.000 0.434 228 E N 0.629 120.851 120.200 0.036 0.000 2.051 228 E HA -0.223 4.116 4.350 -0.018 0.000 0.192 228 E C 1.719 178.366 176.600 0.078 0.000 0.991 228 E CA 1.599 58.028 56.400 0.048 0.000 0.799 228 E CB -0.064 29.663 29.700 0.045 0.000 0.748 228 E HN 0.330 nan 8.360 nan 0.000 0.449 229 D N -0.391 120.056 120.400 0.080 0.000 2.104 229 D HA -0.139 4.490 4.640 -0.018 0.000 0.194 229 D C 2.050 178.444 176.300 0.155 0.000 0.994 229 D CA 1.634 55.697 54.000 0.105 0.000 0.830 229 D CB -0.328 40.521 40.800 0.082 0.000 0.959 229 D HN 0.146 nan 8.370 nan 0.000 0.452 230 V N 0.579 120.589 119.914 0.160 0.000 2.343 230 V HA -0.214 3.896 4.120 -0.018 0.000 0.247 230 V C 2.598 178.848 176.094 0.260 0.000 1.051 230 V CA 1.755 64.190 62.300 0.225 0.000 1.036 230 V CB -0.583 31.391 31.823 0.253 0.000 0.654 230 V HN 0.163 nan 8.190 nan 0.000 0.451 231 S N -0.991 114.823 115.700 0.189 0.000 2.356 231 S HA -0.234 4.225 4.470 -0.018 0.000 0.223 231 S C 2.099 176.801 174.600 0.170 0.000 1.032 231 S CA 1.511 59.815 58.200 0.172 0.000 1.005 231 S CB -0.214 63.047 63.200 0.102 0.000 0.867 231 S HN 0.625 nan 8.310 nan 0.000 0.449 232 Q N -0.037 119.855 119.800 0.154 0.000 2.030 232 Q HA -0.154 4.175 4.340 -0.018 0.000 0.204 232 Q C 1.937 178.023 176.000 0.144 0.000 0.986 232 Q CA 1.605 57.484 55.803 0.127 0.000 0.843 232 Q CB -0.841 27.967 28.738 0.117 0.000 0.904 232 Q HN 0.718 nan 8.270 nan 0.000 0.420 233 F N 1.325 121.303 119.950 0.045 0.000 2.095 233 F HA -0.199 4.317 4.527 -0.018 0.000 0.298 233 F C 2.117 177.940 175.800 0.039 0.000 1.104 233 F CA 1.091 59.105 58.000 0.022 0.000 1.232 233 F CB -0.299 38.716 39.000 0.025 0.000 0.987 233 F HN -0.036 nan 8.300 nan 0.000 0.475 234 L N 0.016 121.403 121.223 0.273 0.000 1.989 234 L HA -0.289 4.041 4.340 -0.018 0.000 0.211 234 L C 2.623 179.539 176.870 0.077 0.000 1.071 234 L CA 1.863 56.820 54.840 0.195 0.000 0.749 234 L CB -0.836 41.406 42.059 0.305 0.000 0.890 234 L HN 0.250 nan 8.230 nan 0.000 0.431 235 Q N -1.024 118.828 119.800 0.087 0.000 2.045 235 Q HA -0.264 4.065 4.340 -0.018 0.000 0.206 235 Q C 2.112 178.098 176.000 -0.023 0.000 0.991 235 Q CA 2.283 58.114 55.803 0.048 0.000 0.851 235 Q CB -0.437 28.329 28.738 0.046 0.000 0.911 235 Q HN 0.388 nan 8.270 nan 0.000 0.418 236 T N -0.281 114.222 114.554 -0.084 0.000 2.822 236 T HA -0.183 4.156 4.350 -0.018 0.000 0.270 236 T C 1.668 176.248 174.700 -0.199 0.000 1.064 236 T CA 1.131 63.139 62.100 -0.152 0.000 1.131 236 T CB -0.150 68.587 68.868 -0.218 0.000 0.858 236 T HN 0.403 nan 8.240 nan 0.000 0.483 237 C N 0.403 119.565 119.300 -0.230 0.000 2.587 237 C HA 0.156 4.606 4.460 -0.018 0.000 0.287 237 C C 2.691 177.662 174.990 -0.032 0.000 1.374 237 C CA 0.906 59.814 59.018 -0.182 0.000 1.770 237 C CB -0.599 26.993 27.740 -0.247 0.000 2.137 237 C HN 0.719 nan 8.230 nan 0.000 0.550 238 T N -3.412 111.170 114.554 0.047 0.000 3.058 238 T HA 0.432 4.771 4.350 -0.018 0.000 0.278 238 T C 1.283 176.047 174.700 0.107 0.000 0.974 238 T CA 1.194 63.368 62.100 0.123 0.000 0.893 238 T CB 0.421 69.446 68.868 0.261 0.000 1.138 238 T HN 0.945 nan 8.240 nan 0.000 0.529 239 G N 1.053 109.897 108.800 0.073 0.000 2.225 239 G HA2 -0.236 3.714 3.960 -0.018 0.000 0.254 239 G HA3 -0.236 3.714 3.960 -0.018 0.000 0.254 239 G C -0.074 174.842 174.900 0.027 0.000 0.988 239 G CA -0.208 44.910 45.100 0.031 0.000 0.625 239 G HN 0.535 nan 8.290 nan 0.000 0.527 240 F N 2.640 122.585 119.950 -0.007 0.000 2.545 240 F HA 0.510 5.026 4.527 -0.017 0.000 0.348 240 F C 1.447 177.249 175.800 0.003 0.000 1.163 240 F CA 0.937 58.914 58.000 -0.038 0.000 1.331 240 F CB 0.581 39.550 39.000 -0.051 0.000 1.138 240 F HN 0.480 nan 8.300 nan 0.000 0.602 241 R N 3.953 124.566 120.500 0.188 0.000 2.739 241 R HA 0.669 4.999 4.340 -0.018 0.000 0.271 241 R C -2.166 174.224 176.300 0.150 0.000 1.010 241 R CA -0.993 55.197 56.100 0.150 0.000 0.897 241 R CB 1.264 31.613 30.300 0.081 0.000 1.236 241 R HN 0.600 nan 8.270 nan 0.000 0.466 242 L N 0.992 122.274 121.223 0.099 0.000 2.344 242 L HA 0.631 4.961 4.340 -0.018 0.000 0.272 242 L C 0.173 176.963 176.870 -0.134 0.000 1.035 242 L CA -1.075 53.775 54.840 0.017 0.000 0.807 242 L CB 1.467 43.550 42.059 0.040 0.000 1.237 242 L HN 0.581 nan 8.230 nan 0.000 0.442 243 R N 2.817 123.166 120.500 -0.252 0.000 2.502 243 R HA 0.362 4.692 4.340 -0.018 0.000 0.298 243 R C -2.738 173.384 176.300 -0.298 0.000 1.018 243 R CA -1.635 54.270 56.100 -0.325 0.000 0.899 243 R CB 2.389 32.502 30.300 -0.311 0.000 1.181 243 R HN 0.248 nan 8.270 nan 0.000 0.444 244 P HA 0.026 nan 4.420 nan 0.000 0.267 244 P C -0.340 176.924 177.300 -0.061 0.000 1.209 244 P CA -0.048 62.924 63.100 -0.214 0.000 0.763 244 P CB 0.987 32.546 31.700 -0.235 0.000 0.816 245 V N 0.665 120.570 119.914 -0.016 0.000 2.667 245 V HA 0.666 4.776 4.120 -0.018 0.000 0.308 245 V C 1.401 177.508 176.094 0.022 0.000 1.048 245 V CA -0.557 61.775 62.300 0.053 0.000 0.928 245 V CB 1.085 32.980 31.823 0.122 0.000 1.004 245 V HN 0.489 nan 8.190 nan 0.000 0.444 246 A N 2.724 125.510 122.820 -0.056 0.000 1.897 246 A HA 0.554 4.864 4.320 -0.018 0.000 0.215 246 A C 1.306 178.932 177.584 0.070 0.000 1.181 246 A CA 1.552 53.518 52.037 -0.119 0.000 0.620 246 A CB -0.610 18.084 19.000 -0.511 0.000 0.821 246 A HN 1.590 nan 8.150 nan 0.000 0.443 247 G N -2.097 106.759 108.800 0.093 0.000 2.896 247 G HA2 0.485 4.435 3.960 -0.018 0.000 0.247 247 G HA3 0.485 4.435 3.960 -0.018 0.000 0.247 247 G C -1.045 173.928 174.900 0.122 0.000 1.187 247 G CA -0.766 44.415 45.100 0.135 0.000 0.837 247 G HN 0.211 nan 8.290 nan 0.000 0.559 248 L N 1.045 122.330 121.223 0.103 0.000 2.349 248 L HA 0.471 4.801 4.340 -0.018 0.000 0.275 248 L C -0.095 176.820 176.870 0.074 0.000 1.115 248 L CA -0.276 54.612 54.840 0.079 0.000 0.820 248 L CB 0.920 43.013 42.059 0.057 0.000 1.135 248 L HN 0.217 nan 8.230 nan 0.000 0.445 249 L N 1.460 122.729 121.223 0.076 0.000 2.365 249 L HA 0.434 4.763 4.340 -0.018 0.000 0.267 249 L C 0.613 177.515 176.870 0.054 0.000 1.033 249 L CA -0.675 54.207 54.840 0.069 0.000 0.802 249 L CB 1.910 43.993 42.059 0.040 0.000 1.267 249 L HN 0.720 nan 8.230 nan 0.000 0.457 250 S N -0.511 115.215 115.700 0.043 0.000 2.576 250 S HA 0.035 4.495 4.470 -0.018 0.000 0.272 250 S C 1.000 175.640 174.600 0.066 0.000 1.352 250 S CA -0.428 57.778 58.200 0.010 0.000 1.021 250 S CB 1.178 64.380 63.200 0.003 0.000 0.887 250 S HN 0.589 nan 8.310 nan 0.000 0.542 251 S N 1.099 116.834 115.700 0.058 0.000 2.368 251 S HA -0.129 4.331 4.470 -0.018 0.000 0.225 251 S C 1.964 176.675 174.600 0.185 0.000 1.030 251 S CA 1.218 59.512 58.200 0.156 0.000 0.999 251 S CB -0.521 62.840 63.200 0.267 0.000 0.844 251 S HN 0.767 nan 8.310 nan 0.000 0.459 252 R N 1.137 121.738 120.500 0.169 0.000 2.094 252 R HA -0.153 4.176 4.340 -0.018 0.000 0.239 252 R C 1.547 177.938 176.300 0.152 0.000 1.137 252 R CA 1.999 58.198 56.100 0.165 0.000 0.943 252 R CB -0.349 30.042 30.300 0.152 0.000 0.850 252 R HN 0.359 nan 8.270 nan 0.000 0.433 253 D N -0.561 119.916 120.400 0.129 0.000 2.144 253 D HA -0.168 4.462 4.640 -0.018 0.000 0.200 253 D C 1.629 177.956 176.300 0.046 0.000 0.978 253 D CA 0.995 55.060 54.000 0.109 0.000 0.833 253 D CB -0.231 40.618 40.800 0.082 0.000 0.961 253 D HN 0.217 nan 8.370 nan 0.000 0.470 254 F N 1.546 121.464 119.950 -0.054 0.000 2.128 254 F HA -0.042 4.474 4.527 -0.018 0.000 0.295 254 F C 2.197 178.018 175.800 0.035 0.000 1.100 254 F CA 0.888 58.861 58.000 -0.045 0.000 1.260 254 F CB -0.231 38.746 39.000 -0.038 0.000 1.009 254 F HN -0.176 nan 8.300 nan 0.000 0.476 255 L N -0.118 121.217 121.223 0.188 0.000 2.046 255 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 255 L C 2.811 179.703 176.870 0.036 0.000 1.077 255 L CA 1.322 56.209 54.840 0.078 0.000 0.747 255 L CB -1.730 40.389 42.059 0.100 0.000 0.896 255 L HN 0.339 nan 8.230 nan 0.000 0.432 256 G N 0.042 108.895 108.800 0.087 0.000 2.469 256 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.219 256 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.219 256 G C 1.590 176.601 174.900 0.185 0.000 1.150 256 G CA 0.850 46.030 45.100 0.133 0.000 0.763 256 G HN 0.497 nan 8.290 nan 0.000 0.561 257 G N 0.970 109.851 108.800 0.136 0.000 2.442 257 G HA2 -0.185 3.764 3.960 -0.018 0.000 0.219 257 G HA3 -0.185 3.764 3.960 -0.018 0.000 0.219 257 G C 1.763 176.676 174.900 0.023 0.000 1.141 257 G CA 0.776 45.960 45.100 0.140 0.000 0.763 257 G HN 0.449 nan 8.290 nan 0.000 0.554 258 L N 0.656 121.839 121.223 -0.067 0.000 2.261 258 L HA -0.090 4.239 4.340 -0.018 0.000 0.216 258 L C 3.308 180.044 176.870 -0.224 0.000 1.114 258 L CA 0.735 55.507 54.840 -0.113 0.000 0.777 258 L CB -0.391 41.669 42.059 0.001 0.000 0.910 258 L HN 0.319 nan 8.230 nan 0.000 0.440 259 A N -0.107 122.613 122.820 -0.166 0.000 1.972 259 A HA -0.142 4.167 4.320 -0.018 0.000 0.219 259 A C 1.640 178.731 177.584 -0.822 0.000 1.169 259 A CA 1.337 53.147 52.037 -0.379 0.000 0.635 259 A CB -0.530 18.272 19.000 -0.329 0.000 0.810 259 A HN 0.393 nan 8.150 nan 0.000 0.446 260 F N -1.432 118.139 119.950 -0.631 0.000 2.660 260 F HA 0.353 4.869 4.527 -0.018 0.000 0.302 260 F C 0.992 176.281 175.800 -0.851 0.000 1.103 260 F CA -0.105 57.351 58.000 -0.907 0.000 1.340 260 F CB -0.118 38.658 39.000 -0.374 0.000 1.048 260 F HN 0.096 nan 8.300 nan 0.000 0.551 261 R N 0.418 120.434 120.500 -0.808 0.000 3.422 261 R HA -0.135 4.194 4.340 -0.018 0.000 0.267 261 R C -1.283 174.305 176.300 -1.187 0.000 1.074 261 R CA 0.100 55.318 56.100 -1.469 0.000 0.718 261 R CB -1.713 27.869 30.300 -1.196 0.000 1.157 261 R HN 0.057 nan 8.270 nan 0.000 0.440 262 V N 1.601 121.173 119.914 -0.569 0.000 2.448 262 V HA 0.431 4.540 4.120 -0.018 0.000 0.295 262 V C -0.272 175.778 176.094 -0.072 0.000 1.025 262 V CA -0.629 61.532 62.300 -0.231 0.000 0.859 262 V CB 1.571 33.275 31.823 -0.198 0.000 0.988 262 V HN 0.167 nan 8.190 nan 0.000 0.431 263 F N 4.583 124.451 119.950 -0.138 0.000 2.388 263 F HA 0.568 5.085 4.527 -0.016 0.000 0.358 263 F C 0.134 175.857 175.800 -0.128 0.000 1.122 263 F CA -1.096 56.816 58.000 -0.146 0.000 1.056 263 F CB 0.730 39.648 39.000 -0.136 0.000 1.155 263 F HN 0.576 nan 8.300 nan 0.000 0.461 264 H N 5.459 124.267 119.070 -0.436 0.000 2.934 264 H HA 0.397 4.942 4.556 -0.018 0.000 0.273 264 H C -0.003 174.933 175.328 -0.654 0.000 1.121 264 H CA 0.158 55.991 56.048 -0.358 0.000 1.451 264 H CB 0.290 30.003 29.762 -0.082 0.000 1.469 264 H HN 0.752 nan 8.280 nan 0.000 0.476 265 C N 2.740 121.694 119.300 -0.577 0.000 2.634 265 C HA 0.695 5.144 4.460 -0.018 0.000 0.313 265 C C 0.799 175.645 174.990 -0.241 0.000 1.198 265 C CA -0.777 57.914 59.018 -0.545 0.000 1.605 265 C CB 0.755 28.086 27.740 -0.682 0.000 2.196 265 C HN 0.896 nan 8.230 nan 0.000 0.486 266 T N 0.842 115.274 114.554 -0.203 0.000 2.802 266 T HA 0.246 4.585 4.350 -0.018 0.000 0.305 266 T C 0.364 174.859 174.700 -0.342 0.000 1.053 266 T CA 0.244 62.157 62.100 -0.312 0.000 1.058 266 T CB 1.055 69.553 68.868 -0.617 0.000 0.988 266 T HN 0.988 nan 8.240 nan 0.000 0.539 267 Q N -0.265 119.284 119.800 -0.418 0.000 2.288 267 Q HA 0.148 4.478 4.340 -0.018 0.000 0.256 267 Q C -0.294 175.271 176.000 -0.724 0.000 0.835 267 Q CA -0.492 55.095 55.803 -0.359 0.000 0.958 267 Q CB 0.380 29.054 28.738 -0.108 0.000 1.125 267 Q HN 0.855 nan 8.270 nan 0.000 0.513 268 Y N -0.235 119.550 120.300 -0.858 0.000 2.296 268 Y HA 0.446 4.986 4.550 -0.017 0.000 0.343 268 Y C -0.239 175.501 175.900 -0.267 0.000 1.292 268 Y CA -1.011 56.479 58.100 -1.016 0.000 1.490 268 Y CB 0.349 38.483 38.460 -0.543 0.000 1.359 268 Y HN 0.004 nan 8.280 nan 0.000 0.599 269 I N 2.646 123.341 120.570 0.208 0.000 2.693 269 I HA 0.358 4.518 4.170 -0.018 0.000 0.303 269 I C -0.013 176.406 176.117 0.503 0.000 1.025 269 I CA -1.494 59.975 61.300 0.282 0.000 1.086 269 I CB 1.252 39.398 38.000 0.244 0.000 1.268 269 I HN 0.918 nan 8.210 nan 0.000 0.440 270 R N 5.067 125.796 120.500 0.382 0.000 2.905 270 R HA 0.040 4.369 4.340 -0.018 0.000 0.273 270 R C -0.206 176.241 176.300 0.245 0.000 1.033 270 R CA -0.204 56.106 56.100 0.349 0.000 1.182 270 R CB -0.005 30.405 30.300 0.184 0.000 1.097 270 R HN 0.669 nan 8.270 nan 0.000 0.504 271 H N -0.307 118.699 119.070 -0.107 0.000 2.732 271 H HA 0.020 4.566 4.556 -0.018 0.000 0.351 271 H C 1.137 176.415 175.328 -0.083 0.000 1.090 271 H CA 1.020 56.844 56.048 -0.374 0.000 1.431 271 H CB 1.242 30.654 29.762 -0.584 0.000 1.447 271 H HN 0.802 nan 8.280 nan 0.000 0.582 272 G N 2.602 111.162 108.800 -0.401 0.000 2.470 272 G HA2 -0.283 3.667 3.960 -0.018 0.000 0.220 272 G HA3 -0.283 3.667 3.960 -0.018 0.000 0.220 272 G C 1.692 176.604 174.900 0.020 0.000 1.121 272 G CA 0.768 45.789 45.100 -0.131 0.000 0.766 272 G HN 0.674 nan 8.290 nan 0.000 0.553 273 S N 0.673 116.494 115.700 0.201 0.000 2.365 273 S HA -0.109 4.350 4.470 -0.018 0.000 0.225 273 S C 1.155 175.841 174.600 0.144 0.000 1.039 273 S CA 1.189 59.530 58.200 0.236 0.000 1.033 273 S CB -0.108 63.281 63.200 0.314 0.000 0.887 273 S HN 0.405 nan 8.310 nan 0.000 0.447 274 K N 1.776 122.273 120.400 0.161 0.000 2.679 274 K HA 0.300 4.610 4.320 -0.018 0.000 0.188 274 K C -2.573 174.128 176.600 0.169 0.000 1.055 274 K CA -1.897 54.480 56.287 0.151 0.000 1.006 274 K CB 1.739 34.352 32.500 0.188 0.000 1.317 274 K HN 0.189 nan 8.250 nan 0.000 0.584 275 P HA -0.132 nan 4.420 nan 0.000 0.219 275 P C 0.777 178.203 177.300 0.210 0.000 1.146 275 P CA 1.030 64.216 63.100 0.143 0.000 0.808 275 P CB 0.181 31.942 31.700 0.102 0.000 0.779 276 M N -1.979 117.755 119.600 0.224 0.000 2.633 276 M HA 0.165 4.634 4.480 -0.018 0.000 0.226 276 M C 0.089 176.646 176.300 0.428 0.000 1.137 276 M CA -0.585 54.937 55.300 0.370 0.000 1.020 276 M CB -1.571 31.124 32.600 0.157 0.000 1.675 276 M HN -0.042 nan 8.290 nan 0.000 0.500 277 Y N -1.032 119.362 120.300 0.156 0.000 2.552 277 Y HA 0.592 5.132 4.550 -0.018 0.000 0.337 277 Y C -1.161 174.779 175.900 0.066 0.000 1.094 277 Y CA -1.322 56.837 58.100 0.098 0.000 1.028 277 Y CB 1.477 39.978 38.460 0.069 0.000 1.321 277 Y HN 0.068 nan 8.280 nan 0.000 0.456 278 T N 3.461 117.479 114.554 -0.894 0.000 3.237 278 T HA 0.362 4.701 4.350 -0.018 0.000 0.319 278 T C -2.928 171.281 174.700 -0.818 0.000 1.037 278 T CA -1.614 60.041 62.100 -0.743 0.000 1.048 278 T CB 1.973 70.713 68.868 -0.213 0.000 1.081 278 T HN 0.422 nan 8.240 nan 0.000 0.455 279 P HA 0.223 nan 4.420 nan 0.000 0.257 279 P C -0.233 177.053 177.300 -0.024 0.000 1.281 279 P CA 0.188 63.160 63.100 -0.213 0.000 0.826 279 P CB -0.026 31.679 31.700 0.009 0.000 1.237 280 E N -0.957 119.230 120.200 -0.022 0.000 2.412 280 E HA 0.517 4.856 4.350 -0.018 0.000 0.279 280 E C -3.152 173.485 176.600 0.063 0.000 0.984 280 E CA -2.634 53.815 56.400 0.081 0.000 0.788 280 E CB 0.782 30.605 29.700 0.206 0.000 1.277 280 E HN -0.229 nan 8.360 nan 0.000 0.455 281 P HA 0.116 nan 4.420 nan 0.000 0.272 281 P C -1.016 176.338 177.300 0.090 0.000 1.230 281 P CA 0.244 63.353 63.100 0.015 0.000 0.788 281 P CB 0.567 32.300 31.700 0.054 0.000 0.949 282 D N -0.005 120.430 120.400 0.059 0.000 2.677 282 D HA 0.048 4.678 4.640 -0.018 0.000 0.298 282 D C 0.717 176.962 176.300 -0.092 0.000 1.250 282 D CA -0.678 53.227 54.000 -0.158 0.000 0.888 282 D CB 0.397 41.241 40.800 0.073 0.000 1.397 282 D HN 0.168 nan 8.370 nan 0.000 0.461 283 I N 0.738 121.190 120.570 -0.197 0.000 2.248 283 I HA -0.231 3.928 4.170 -0.018 0.000 0.248 283 I C 2.050 178.261 176.117 0.156 0.000 1.107 283 I CA 1.569 62.825 61.300 -0.074 0.000 1.373 283 I CB -0.084 37.811 38.000 -0.175 0.000 1.055 283 I HN 0.552 nan 8.210 nan 0.000 0.418 284 C N -0.165 119.274 119.300 0.231 0.000 2.429 284 C HA -0.191 4.258 4.460 -0.018 0.000 0.277 284 C C 2.732 177.833 174.990 0.185 0.000 1.262 284 C CA 1.387 60.580 59.018 0.292 0.000 1.733 284 C CB -1.623 26.231 27.740 0.190 0.000 2.010 284 C HN 0.719 nan 8.230 nan 0.000 0.483 285 H N 1.152 120.279 119.070 0.095 0.000 2.395 285 H HA -0.056 4.489 4.556 -0.018 0.000 0.299 285 H C 2.166 177.630 175.328 0.226 0.000 1.070 285 H CA 1.763 57.864 56.048 0.088 0.000 1.356 285 H CB -0.067 29.739 29.762 0.074 0.000 1.401 285 H HN 0.424 nan 8.280 nan 0.000 0.524 286 E N 0.762 121.042 120.200 0.134 0.000 2.028 286 E HA -0.103 4.237 4.350 -0.018 0.000 0.190 286 E C 2.534 179.322 176.600 0.313 0.000 0.984 286 E CA 0.867 57.451 56.400 0.306 0.000 0.800 286 E CB -0.275 29.637 29.700 0.353 0.000 0.758 286 E HN 0.512 nan 8.360 nan 0.000 0.448 287 L N 0.390 121.790 121.223 0.295 0.000 2.093 287 L HA -0.092 4.237 4.340 -0.018 0.000 0.208 287 L C 2.455 179.616 176.870 0.486 0.000 1.085 287 L CA 0.933 56.013 54.840 0.401 0.000 0.755 287 L CB -0.332 41.906 42.059 0.299 0.000 0.904 287 L HN 0.075 nan 8.230 nan 0.000 0.435 288 L N -1.623 119.795 121.223 0.326 0.000 2.513 288 L HA 0.161 4.491 4.340 -0.018 0.000 0.222 288 L C 2.301 179.226 176.870 0.092 0.000 1.096 288 L CA 0.518 55.549 54.840 0.318 0.000 0.857 288 L CB -0.336 41.843 42.059 0.201 0.000 1.026 288 L HN 0.167 nan 8.230 nan 0.000 0.469 289 G N -1.681 107.040 108.800 -0.132 0.000 2.641 289 G HA2 -0.035 3.914 3.960 -0.018 0.000 0.207 289 G HA3 -0.035 3.914 3.960 -0.018 0.000 0.207 289 G C 1.365 175.905 174.900 -0.601 0.000 1.137 289 G CA -0.032 44.813 45.100 -0.426 0.000 0.824 289 G HN 0.213 nan 8.290 nan 0.000 0.547 290 H N -0.236 118.607 119.070 -0.379 0.000 2.355 290 H HA 0.139 4.685 4.556 -0.017 0.000 0.312 290 H C 2.866 177.837 175.328 -0.595 0.000 1.051 290 H CA 0.815 56.504 56.048 -0.598 0.000 1.389 290 H CB -0.164 29.283 29.762 -0.525 0.000 1.455 290 H HN 0.048 nan 8.280 nan 0.000 0.575 291 V N 2.234 122.167 119.914 0.031 0.000 2.250 291 V HA -0.246 3.864 4.120 -0.018 0.000 0.253 291 V C -0.562 175.520 176.094 -0.020 0.000 1.065 291 V CA 2.429 64.825 62.300 0.160 0.000 1.039 291 V CB -1.452 30.566 31.823 0.325 0.000 0.647 291 V HN 0.328 nan 8.190 nan 0.000 0.446 292 P HA -0.199 nan 4.420 nan 0.000 0.214 292 P C 1.929 179.092 177.300 -0.230 0.000 1.169 292 P CA 1.690 64.667 63.100 -0.205 0.000 0.908 292 P CB -0.133 31.379 31.700 -0.314 0.000 0.791 293 L N -2.987 117.971 121.223 -0.443 0.000 2.201 293 L HA -0.121 4.208 4.340 -0.018 0.000 0.212 293 L C 2.110 178.741 176.870 -0.398 0.000 1.105 293 L CA 0.899 55.323 54.840 -0.693 0.000 0.775 293 L CB -0.735 40.365 42.059 -1.599 0.000 0.913 293 L HN -0.100 nan 8.230 nan 0.000 0.440 294 F N -0.612 119.195 119.950 -0.238 0.000 2.699 294 F HA -0.086 4.431 4.527 -0.016 0.000 0.298 294 F C 2.367 178.123 175.800 -0.074 0.000 1.154 294 F CA 0.514 58.364 58.000 -0.250 0.000 1.457 294 F CB -0.641 37.970 39.000 -0.649 0.000 1.106 294 F HN -0.028 nan 8.300 nan 0.000 0.585 295 S N -1.600 114.188 115.700 0.145 0.000 2.548 295 S HA -0.036 4.423 4.470 -0.018 0.000 0.215 295 S C 0.349 175.027 174.600 0.131 0.000 0.976 295 S CA -0.122 58.163 58.200 0.141 0.000 0.908 295 S CB -0.232 63.074 63.200 0.176 0.000 0.781 295 S HN 0.247 nan 8.310 nan 0.000 0.519 296 D N 0.760 121.256 120.400 0.161 0.000 2.225 296 D HA 0.313 4.942 4.640 -0.018 0.000 0.248 296 D C 1.001 177.436 176.300 0.226 0.000 1.096 296 D CA -0.483 53.633 54.000 0.194 0.000 0.863 296 D CB 0.970 41.901 40.800 0.218 0.000 1.156 296 D HN -0.123 nan 8.370 nan 0.000 0.450 297 R N 2.187 122.797 120.500 0.184 0.000 2.080 297 R HA -0.179 4.151 4.340 -0.018 0.000 0.236 297 R C 2.013 178.426 176.300 0.189 0.000 1.137 297 R CA 2.330 58.530 56.100 0.167 0.000 0.943 297 R CB -0.386 29.985 30.300 0.117 0.000 0.846 297 R HN 0.573 nan 8.270 nan 0.000 0.431 298 S N -0.290 115.536 115.700 0.209 0.000 2.359 298 S HA -0.229 4.230 4.470 -0.018 0.000 0.224 298 S C 1.980 176.727 174.600 0.246 0.000 1.035 298 S CA 1.355 59.697 58.200 0.236 0.000 1.018 298 S CB -0.853 62.518 63.200 0.284 0.000 0.876 298 S HN 0.454 nan 8.310 nan 0.000 0.448 299 F N 3.054 123.037 119.950 0.055 0.000 2.146 299 F HA 0.118 4.633 4.527 -0.018 0.000 0.298 299 F C 2.596 178.431 175.800 0.058 0.000 1.096 299 F CA 0.840 58.697 58.000 -0.237 0.000 1.275 299 F CB -0.966 37.669 39.000 -0.609 0.000 1.008 299 F HN 0.295 nan 8.300 nan 0.000 0.480 300 A N 0.228 123.179 122.820 0.219 0.000 1.892 300 A HA -0.289 4.020 4.320 -0.018 0.000 0.218 300 A C 2.129 179.834 177.584 0.202 0.000 1.188 300 A CA 2.120 54.364 52.037 0.345 0.000 0.631 300 A CB -1.026 18.241 19.000 0.446 0.000 0.822 300 A HN 0.617 nan 8.150 nan 0.000 0.447 301 Q N -1.856 118.027 119.800 0.139 0.000 2.084 301 Q HA -0.177 4.153 4.340 -0.018 0.000 0.202 301 Q C 1.966 178.009 176.000 0.073 0.000 0.978 301 Q CA 1.589 57.449 55.803 0.094 0.000 0.844 301 Q CB -0.384 28.419 28.738 0.108 0.000 0.898 301 Q HN 0.745 nan 8.270 nan 0.000 0.426 302 F N 2.082 121.968 119.950 -0.107 0.000 2.026 302 F HA -0.262 4.256 4.527 -0.015 0.000 0.296 302 F C 2.503 178.215 175.800 -0.148 0.000 1.133 302 F CA 1.906 59.817 58.000 -0.148 0.000 1.188 302 F CB -0.966 37.875 39.000 -0.266 0.000 0.968 302 F HN 0.068 nan 8.300 nan 0.000 0.476 303 S N -0.078 115.200 115.700 -0.704 0.000 2.383 303 S HA -0.339 4.121 4.470 -0.018 0.000 0.229 303 S C 2.106 176.603 174.600 -0.172 0.000 1.030 303 S CA 1.403 59.288 58.200 -0.525 0.000 1.002 303 S CB -1.171 61.916 63.200 -0.188 0.000 0.829 303 S HN 0.770 nan 8.310 nan 0.000 0.467 304 Q N 0.968 120.718 119.800 -0.083 0.000 2.119 304 Q HA -0.176 4.154 4.340 -0.018 0.000 0.201 304 Q C 2.143 178.074 176.000 -0.114 0.000 0.972 304 Q CA 1.680 57.416 55.803 -0.110 0.000 0.847 304 Q CB -0.254 28.398 28.738 -0.143 0.000 0.903 304 Q HN 0.608 nan 8.270 nan 0.000 0.433 305 E N 0.632 120.777 120.200 -0.091 0.000 2.160 305 E HA -0.154 4.185 4.350 -0.018 0.000 0.195 305 E C 1.667 178.243 176.600 -0.039 0.000 0.991 305 E CA 1.301 57.677 56.400 -0.040 0.000 0.810 305 E CB -0.199 29.521 29.700 0.034 0.000 0.742 305 E HN 0.539 nan 8.360 nan 0.000 0.466 306 I N -0.623 119.888 120.570 -0.098 0.000 2.353 306 I HA -0.112 4.047 4.170 -0.018 0.000 0.248 306 I C 2.252 178.375 176.117 0.010 0.000 1.119 306 I CA 1.004 62.290 61.300 -0.023 0.000 1.417 306 I CB -0.384 37.596 38.000 -0.032 0.000 1.078 306 I HN 0.227 nan 8.210 nan 0.000 0.421 307 G N 0.869 109.651 108.800 -0.030 0.000 2.402 307 G HA2 -0.148 3.802 3.960 -0.018 0.000 0.216 307 G HA3 -0.148 3.802 3.960 -0.018 0.000 0.216 307 G C 1.706 176.563 174.900 -0.071 0.000 1.162 307 G CA 0.291 45.370 45.100 -0.035 0.000 0.777 307 G HN 0.240 nan 8.290 nan 0.000 0.539 308 L N 0.604 121.766 121.223 -0.101 0.000 2.141 308 L HA 0.028 4.357 4.340 -0.018 0.000 0.209 308 L C 3.195 180.006 176.870 -0.099 0.000 1.094 308 L CA 0.833 55.596 54.840 -0.128 0.000 0.763 308 L CB -0.145 41.851 42.059 -0.106 0.000 0.908 308 L HN 0.308 nan 8.230 nan 0.000 0.437 309 A N -0.783 122.017 122.820 -0.033 0.000 2.167 309 A HA -0.102 4.208 4.320 -0.018 0.000 0.214 309 A C 2.402 179.991 177.584 0.008 0.000 1.151 309 A CA 1.268 53.309 52.037 0.006 0.000 0.735 309 A CB -0.316 18.746 19.000 0.103 0.000 0.802 309 A HN 0.480 nan 8.150 nan 0.000 0.467 310 S N -0.427 115.272 115.700 -0.001 0.000 2.470 310 S HA 0.192 4.651 4.470 -0.018 0.000 0.222 310 S C 0.663 175.227 174.600 -0.061 0.000 1.024 310 S CA -0.307 57.908 58.200 0.025 0.000 0.931 310 S CB -0.665 62.577 63.200 0.069 0.000 0.791 310 S HN 0.359 nan 8.310 nan 0.000 0.513 311 L N 2.807 123.905 121.223 -0.208 0.000 2.780 311 L HA 0.185 4.515 4.340 -0.018 0.000 0.275 311 L C 1.610 178.178 176.870 -0.503 0.000 1.153 311 L CA 0.757 55.266 54.840 -0.553 0.000 0.993 311 L CB -0.849 40.665 42.059 -0.908 0.000 1.319 311 L HN 0.628 nan 8.230 nan 0.000 0.479 312 G N 2.426 111.132 108.800 -0.158 0.000 2.168 312 G HA2 -0.298 3.652 3.960 -0.018 0.000 0.263 312 G HA3 -0.298 3.652 3.960 -0.018 0.000 0.263 312 G C 0.503 175.416 174.900 0.022 0.000 0.977 312 G CA 0.132 45.318 45.100 0.143 0.000 0.659 312 G HN 0.955 nan 8.290 nan 0.000 0.533 313 A N 0.622 123.438 122.820 -0.008 0.000 2.462 313 A HA 0.639 4.949 4.320 -0.018 0.000 0.243 313 A C -1.273 176.359 177.584 0.079 0.000 1.076 313 A CA -0.521 51.518 52.037 0.003 0.000 0.773 313 A CB 0.324 19.356 19.000 0.054 0.000 1.010 313 A HN 0.221 nan 8.150 nan 0.000 0.493 314 P HA 0.090 nan 4.420 nan 0.000 0.272 314 P C 0.222 177.629 177.300 0.178 0.000 1.223 314 P CA -0.322 62.854 63.100 0.127 0.000 0.784 314 P CB 0.534 32.310 31.700 0.126 0.000 0.923 315 D N 1.238 121.733 120.400 0.158 0.000 2.157 315 D HA -0.249 4.380 4.640 -0.018 0.000 0.191 315 D C 1.595 177.946 176.300 0.084 0.000 1.004 315 D CA 1.573 55.674 54.000 0.168 0.000 0.854 315 D CB -0.234 40.670 40.800 0.174 0.000 0.936 315 D HN 0.631 nan 8.370 nan 0.000 0.446 316 E N -0.446 119.794 120.200 0.067 0.000 2.070 316 E HA -0.237 4.103 4.350 -0.018 0.000 0.197 316 E C 1.973 178.492 176.600 -0.136 0.000 1.004 316 E CA 1.153 57.515 56.400 -0.064 0.000 0.805 316 E CB -0.195 29.475 29.700 -0.050 0.000 0.744 316 E HN 0.395 nan 8.360 nan 0.000 0.451 317 Y N -0.139 120.175 120.300 0.024 0.000 2.516 317 Y HA -0.078 4.461 4.550 -0.018 0.000 0.291 317 Y C 2.127 178.090 175.900 0.106 0.000 1.131 317 Y CA 0.221 58.377 58.100 0.094 0.000 1.281 317 Y CB 0.144 38.648 38.460 0.073 0.000 1.013 317 Y HN 0.188 nan 8.280 nan 0.000 0.554 318 I N 0.142 120.822 120.570 0.182 0.000 2.286 318 I HA -0.239 3.921 4.170 -0.018 0.000 0.245 318 I C 2.399 178.562 176.117 0.077 0.000 1.104 318 I CA 1.411 62.822 61.300 0.185 0.000 1.397 318 I CB -1.012 37.143 38.000 0.258 0.000 1.072 318 I HN 0.329 nan 8.210 nan 0.000 0.417 319 E N 1.039 121.069 120.200 -0.283 0.000 2.110 319 E HA -0.217 4.122 4.350 -0.018 0.000 0.193 319 E C 2.108 178.602 176.600 -0.177 0.000 0.988 319 E CA 1.066 57.057 56.400 -0.682 0.000 0.804 319 E CB 0.181 29.120 29.700 -1.267 0.000 0.745 319 E HN 0.377 nan 8.360 nan 0.000 0.458 320 K N 0.262 120.605 120.400 -0.095 0.000 2.025 320 K HA -0.121 4.188 4.320 -0.018 0.000 0.207 320 K C 2.350 178.983 176.600 0.056 0.000 1.049 320 K CA 1.084 57.368 56.287 -0.005 0.000 0.933 320 K CB -0.187 32.334 32.500 0.034 0.000 0.714 320 K HN 0.229 nan 8.250 nan 0.000 0.438 321 L N 0.635 121.944 121.223 0.144 0.000 2.083 321 L HA -0.170 4.159 4.340 -0.018 0.000 0.209 321 L C 2.573 179.576 176.870 0.221 0.000 1.083 321 L CA 0.995 55.936 54.840 0.168 0.000 0.752 321 L CB -0.515 41.682 42.059 0.229 0.000 0.899 321 L HN 0.189 nan 8.230 nan 0.000 0.433 322 A N -0.644 122.313 122.820 0.229 0.000 1.902 322 A HA -0.202 4.108 4.320 -0.018 0.000 0.217 322 A C 2.376 180.169 177.584 0.348 0.000 1.181 322 A CA 2.344 54.568 52.037 0.312 0.000 0.623 322 A CB -0.845 18.369 19.000 0.356 0.000 0.818 322 A HN 0.358 nan 8.150 nan 0.000 0.443 323 T N 0.195 114.910 114.554 0.269 0.000 2.737 323 T HA -0.069 4.271 4.350 -0.018 0.000 0.265 323 T C 1.823 176.708 174.700 0.308 0.000 1.038 323 T CA 1.420 63.687 62.100 0.278 0.000 1.144 323 T CB -0.383 68.673 68.868 0.313 0.000 0.866 323 T HN 0.403 nan 8.240 nan 0.000 0.434 324 I N 0.006 120.704 120.570 0.214 0.000 2.127 324 I HA -0.242 3.917 4.170 -0.018 0.000 0.241 324 I C 2.241 178.529 176.117 0.285 0.000 1.075 324 I CA 1.719 63.120 61.300 0.168 0.000 1.334 324 I CB -0.427 37.565 38.000 -0.014 0.000 1.040 324 I HN 0.252 nan 8.210 nan 0.000 0.405 325 Y N 1.013 121.426 120.300 0.188 0.000 2.102 325 Y HA -0.357 4.183 4.550 -0.016 0.000 0.280 325 Y C 2.467 178.505 175.900 0.230 0.000 1.178 325 Y CA 1.961 60.189 58.100 0.213 0.000 1.146 325 Y CB -0.599 38.003 38.460 0.237 0.000 0.968 325 Y HN 0.315 nan 8.280 nan 0.000 0.504 326 W N 0.277 121.621 121.300 0.074 0.000 2.317 326 W HA -0.316 4.334 4.660 -0.017 0.000 0.318 326 W C 1.054 177.410 176.519 -0.271 0.000 1.227 326 W CA 2.034 59.261 57.345 -0.196 0.000 1.269 326 W CB -0.877 28.211 29.460 -0.621 0.000 1.155 326 W HN 0.169 nan 8.180 nan 0.000 0.484 327 F N 1.070 121.105 119.950 0.143 0.000 2.769 327 F HA -0.017 4.499 4.527 -0.018 0.000 0.304 327 F C 1.843 177.705 175.800 0.104 0.000 1.158 327 F CA 1.461 59.532 58.000 0.117 0.000 1.398 327 F CB -0.459 38.656 39.000 0.191 0.000 1.094 327 F HN -0.184 nan 8.300 nan 0.000 0.553 328 T N -5.560 109.094 114.554 0.167 0.000 3.413 328 T HA 0.073 4.412 4.350 -0.018 0.000 0.187 328 T C 1.662 176.436 174.700 0.124 0.000 0.961 328 T CA 0.445 62.725 62.100 0.301 0.000 1.085 328 T CB -0.588 68.630 68.868 0.582 0.000 1.345 328 T HN -0.193 nan 8.240 nan 0.000 0.326 329 V N 2.212 122.129 119.914 0.005 0.000 2.392 329 V HA -0.106 4.004 4.120 -0.018 0.000 0.249 329 V C 2.749 178.592 176.094 -0.418 0.000 1.059 329 V CA 2.421 64.633 62.300 -0.147 0.000 1.051 329 V CB -0.785 30.671 31.823 -0.611 0.000 0.658 329 V HN 0.467 nan 8.190 nan 0.000 0.455 330 E N -0.725 119.128 120.200 -0.577 0.000 2.057 330 E HA 0.059 4.398 4.350 -0.018 0.000 0.190 330 E C 0.890 176.825 176.600 -1.108 0.000 0.969 330 E CA 0.942 56.894 56.400 -0.747 0.000 0.812 330 E CB 0.080 29.393 29.700 -0.645 0.000 0.777 330 E HN 0.583 nan 8.360 nan 0.000 0.455 331 F N -0.202 119.362 119.950 -0.644 0.000 2.818 331 F HA 0.444 4.959 4.527 -0.019 0.000 0.369 331 F C 0.480 176.128 175.800 -0.253 0.000 1.327 331 F CA -0.472 57.255 58.000 -0.454 0.000 1.211 331 F CB 1.133 39.803 39.000 -0.548 0.000 1.036 331 F HN -0.054 nan 8.300 nan 0.000 0.510 332 G N 0.944 109.459 108.800 -0.476 0.000 2.448 332 G HA2 0.616 4.566 3.960 -0.018 0.000 0.285 332 G HA3 0.616 4.566 3.960 -0.018 0.000 0.285 332 G C -0.832 173.633 174.900 -0.725 0.000 1.176 332 G CA -0.411 44.325 45.100 -0.606 0.000 0.852 332 G HN 0.143 nan 8.290 nan 0.000 0.530 333 L N 0.683 121.835 121.223 -0.118 0.000 2.346 333 L HA 0.420 4.749 4.340 -0.018 0.000 0.276 333 L C 0.161 177.235 176.870 0.339 0.000 1.006 333 L CA -0.927 53.936 54.840 0.038 0.000 0.817 333 L CB 1.876 43.930 42.059 -0.009 0.000 1.272 333 L HN 0.739 nan 8.230 nan 0.000 0.421 334 C N 1.161 120.657 119.300 0.326 0.000 2.382 334 C HA 0.548 4.997 4.460 -0.018 0.000 0.327 334 C C 0.020 175.011 174.990 0.003 0.000 1.250 334 C CA -1.295 57.809 59.018 0.143 0.000 1.707 334 C CB 1.074 28.799 27.740 -0.026 0.000 2.272 334 C HN 0.877 nan 8.230 nan 0.000 0.506 335 K N 2.411 122.783 120.400 -0.047 0.000 2.267 335 K HA 0.276 4.585 4.320 -0.018 0.000 0.282 335 K C -0.158 176.382 176.600 -0.099 0.000 1.078 335 K CA 0.222 56.473 56.287 -0.060 0.000 0.903 335 K CB 0.323 32.795 32.500 -0.047 0.000 1.111 335 K HN 0.834 nan 8.250 nan 0.000 0.475 336 E N 4.048 124.196 120.200 -0.086 0.000 2.070 336 E HA 0.187 4.527 4.350 -0.018 0.000 0.261 336 E C 0.543 177.096 176.600 -0.078 0.000 0.926 336 E CA -0.274 56.069 56.400 -0.096 0.000 0.760 336 E CB 1.169 30.825 29.700 -0.074 0.000 1.133 336 E HN 0.991 nan 8.360 nan 0.000 0.420 337 G N 4.700 113.451 108.800 -0.083 0.000 2.601 337 G HA2 -0.411 3.539 3.960 -0.018 0.000 0.306 337 G HA3 -0.411 3.539 3.960 -0.018 0.000 0.306 337 G C 0.504 175.371 174.900 -0.055 0.000 1.172 337 G CA 0.656 45.716 45.100 -0.067 0.000 0.966 337 G HN 0.570 nan 8.290 nan 0.000 0.542 338 D N 1.186 121.557 120.400 -0.049 0.000 2.367 338 D HA 0.377 5.006 4.640 -0.018 0.000 0.207 338 D C 1.454 177.727 176.300 -0.045 0.000 1.034 338 D CA 1.013 54.987 54.000 -0.043 0.000 0.861 338 D CB 0.434 41.211 40.800 -0.038 0.000 0.943 338 D HN 0.645 nan 8.370 nan 0.000 0.515 339 S N -0.287 115.383 115.700 -0.050 0.000 2.722 339 S HA 0.647 5.106 4.470 -0.018 0.000 0.292 339 S C -0.161 174.406 174.600 -0.056 0.000 1.135 339 S CA -0.892 57.275 58.200 -0.055 0.000 1.003 339 S CB 1.771 64.935 63.200 -0.059 0.000 1.067 339 S HN -0.020 nan 8.310 nan 0.000 0.546 340 I N 1.125 121.658 120.570 -0.062 0.000 2.499 340 I HA 0.458 4.618 4.170 -0.018 0.000 0.288 340 I C -0.442 175.634 176.117 -0.068 0.000 1.048 340 I CA -0.715 60.551 61.300 -0.056 0.000 1.062 340 I CB 1.855 39.823 38.000 -0.053 0.000 1.238 340 I HN 0.466 nan 8.210 nan 0.000 0.426 341 K N 3.707 124.079 120.400 -0.046 0.000 2.316 341 K HA 0.856 5.166 4.320 -0.018 0.000 0.234 341 K C -0.723 175.861 176.600 -0.027 0.000 1.054 341 K CA -0.862 55.397 56.287 -0.047 0.000 0.879 341 K CB 2.116 34.597 32.500 -0.031 0.000 1.252 341 K HN 0.595 nan 8.250 nan 0.000 0.471 342 A N 0.478 123.269 122.820 -0.048 0.000 2.337 342 A HA 0.564 4.874 4.320 -0.018 0.000 0.329 342 A C -0.439 177.107 177.584 -0.063 0.000 1.146 342 A CA -0.413 51.562 52.037 -0.104 0.000 0.800 342 A CB 0.310 19.198 19.000 -0.187 0.000 1.220 342 A HN 0.841 nan 8.150 nan 0.000 0.472 343 Y N 0.359 120.582 120.300 -0.129 0.000 2.425 343 Y HA 0.468 5.006 4.550 -0.019 0.000 0.261 343 Y C 0.955 176.689 175.900 -0.278 0.000 1.084 343 Y CA -0.358 57.649 58.100 -0.155 0.000 1.248 343 Y CB -0.495 38.034 38.460 0.116 0.000 1.270 343 Y HN 0.669 nan 8.280 nan 0.000 0.524 344 G N 1.491 109.829 108.800 -0.771 0.000 2.272 344 G HA2 0.288 4.238 3.960 -0.018 0.000 0.247 344 G HA3 0.288 4.238 3.960 -0.018 0.000 0.247 344 G C 0.926 175.408 174.900 -0.697 0.000 1.272 344 G CA 0.227 44.882 45.100 -0.743 0.000 0.921 344 G HN 0.678 nan 8.290 nan 0.000 0.495 345 A N 2.619 124.976 122.820 -0.771 0.000 1.972 345 A HA 0.059 4.368 4.320 -0.018 0.000 0.219 345 A C 2.608 179.779 177.584 -0.688 0.000 1.169 345 A CA 2.024 53.542 52.037 -0.865 0.000 0.635 345 A CB -0.531 17.524 19.000 -1.574 0.000 0.810 345 A HN 0.988 nan 8.150 nan 0.000 0.446 346 G N -0.341 107.906 108.800 -0.922 0.000 2.448 346 G HA2 -0.082 3.867 3.960 -0.018 0.000 0.219 346 G HA3 -0.082 3.867 3.960 -0.018 0.000 0.219 346 G C 1.481 175.940 174.900 -0.735 0.000 1.127 346 G CA 1.019 45.480 45.100 -1.065 0.000 0.766 346 G HN 0.455 nan 8.290 nan 0.000 0.552 347 L N -0.366 120.447 121.223 -0.684 0.000 2.102 347 L HA 0.189 4.519 4.340 -0.018 0.000 0.202 347 L C 2.535 179.207 176.870 -0.330 0.000 1.076 347 L CA 0.287 54.911 54.840 -0.359 0.000 0.761 347 L CB -0.372 41.506 42.059 -0.302 0.000 0.921 347 L HN 0.089 nan 8.230 nan 0.000 0.444 348 L N -0.039 120.954 121.223 -0.383 0.000 2.633 348 L HA -0.092 4.238 4.340 -0.018 0.000 0.235 348 L C 1.643 178.393 176.870 -0.201 0.000 1.163 348 L CA 0.793 55.452 54.840 -0.303 0.000 0.859 348 L CB -0.415 41.328 42.059 -0.527 0.000 0.973 348 L HN 0.373 nan 8.230 nan 0.000 0.451 349 S N -4.142 111.389 115.700 -0.281 0.000 2.819 349 S HA 0.148 4.607 4.470 -0.018 0.000 0.249 349 S C 0.536 174.848 174.600 -0.479 0.000 1.030 349 S CA -0.485 57.551 58.200 -0.273 0.000 1.052 349 S CB 0.704 63.824 63.200 -0.134 0.000 1.017 349 S HN 0.082 nan 8.310 nan 0.000 0.576 350 S N 1.498 116.878 115.700 -0.534 0.000 2.389 350 S HA 0.453 4.912 4.470 -0.018 0.000 0.201 350 S C 0.638 174.891 174.600 -0.578 0.000 1.422 350 S CA -0.890 56.888 58.200 -0.705 0.000 1.216 350 S CB -0.737 62.242 63.200 -0.367 0.000 1.130 350 S HN 0.333 nan 8.310 nan 0.000 0.465 351 F N 2.293 122.158 119.950 -0.141 0.000 2.063 351 F HA -0.058 4.458 4.527 -0.019 0.000 0.298 351 F C 2.306 178.047 175.800 -0.100 0.000 1.105 351 F CA 1.679 59.580 58.000 -0.164 0.000 1.215 351 F CB -1.656 37.250 39.000 -0.157 0.000 0.972 351 F HN 0.530 nan 8.300 nan 0.000 0.483 352 G N -0.194 108.857 108.800 0.418 0.000 2.586 352 G HA2 -0.369 3.581 3.960 -0.018 0.000 0.218 352 G HA3 -0.369 3.581 3.960 -0.018 0.000 0.218 352 G C 1.540 176.602 174.900 0.269 0.000 1.216 352 G CA 1.170 46.477 45.100 0.345 0.000 0.786 352 G HN 0.533 nan 8.290 nan 0.000 0.583 353 E N -0.255 119.880 120.200 -0.107 0.000 2.338 353 E HA -0.032 4.307 4.350 -0.018 0.000 0.197 353 E C 2.302 178.963 176.600 0.101 0.000 1.007 353 E CA 0.267 56.614 56.400 -0.088 0.000 0.849 353 E CB -0.137 29.341 29.700 -0.370 0.000 0.774 353 E HN 0.325 nan 8.360 nan 0.000 0.506 354 L N 0.804 122.014 121.223 -0.022 0.000 2.093 354 L HA -0.137 4.192 4.340 -0.018 0.000 0.208 354 L C 1.903 178.720 176.870 -0.088 0.000 1.085 354 L CA 1.769 56.550 54.840 -0.099 0.000 0.755 354 L CB -0.244 41.698 42.059 -0.196 0.000 0.904 354 L HN 0.125 nan 8.230 nan 0.000 0.435 355 Q N -2.161 117.609 119.800 -0.051 0.000 2.163 355 Q HA -0.182 4.147 4.340 -0.018 0.000 0.198 355 Q C 2.080 178.186 176.000 0.177 0.000 0.954 355 Q CA 1.468 57.262 55.803 -0.016 0.000 0.851 355 Q CB -0.301 28.440 28.738 0.006 0.000 0.928 355 Q HN 0.614 nan 8.270 nan 0.000 0.459 356 Y N 1.157 121.553 120.300 0.160 0.000 2.145 356 Y HA -0.316 4.226 4.550 -0.014 0.000 0.286 356 Y C 2.469 178.454 175.900 0.142 0.000 1.145 356 Y CA 1.558 59.792 58.100 0.224 0.000 1.148 356 Y CB -0.622 38.140 38.460 0.504 0.000 0.981 356 Y HN 0.394 nan 8.280 nan 0.000 0.507 357 C N -0.139 119.153 119.300 -0.014 0.000 2.410 357 C HA -0.096 4.353 4.460 -0.018 0.000 0.281 357 C C 2.182 176.956 174.990 -0.360 0.000 1.318 357 C CA 0.835 59.596 59.018 -0.429 0.000 1.776 357 C CB -1.739 25.570 27.740 -0.719 0.000 1.942 357 C HN 0.590 nan 8.230 nan 0.000 0.508 358 L N 2.059 123.191 121.223 -0.151 0.000 2.607 358 L HA 0.146 4.475 4.340 -0.018 0.000 0.228 358 L C 1.772 178.590 176.870 -0.087 0.000 1.123 358 L CA 0.287 55.066 54.840 -0.103 0.000 0.890 358 L CB -0.312 41.739 42.059 -0.014 0.000 1.103 358 L HN 0.575 nan 8.230 nan 0.000 0.468 359 S N -0.501 115.131 115.700 -0.113 0.000 2.596 359 S HA -0.006 4.453 4.470 -0.018 0.000 0.262 359 S C 0.726 175.257 174.600 -0.115 0.000 1.218 359 S CA 0.155 58.303 58.200 -0.088 0.000 0.998 359 S CB 0.676 63.828 63.200 -0.080 0.000 1.060 359 S HN 0.346 nan 8.310 nan 0.000 0.552 360 D N -1.392 118.960 120.400 -0.080 0.000 2.363 360 D HA 0.203 4.833 4.640 -0.018 0.000 0.214 360 D C 1.204 177.466 176.300 -0.063 0.000 1.093 360 D CA -0.178 53.784 54.000 -0.064 0.000 0.837 360 D CB 0.186 40.965 40.800 -0.034 0.000 0.948 360 D HN 0.256 nan 8.370 nan 0.000 0.507 361 K N 0.247 120.583 120.400 -0.106 0.000 2.067 361 K HA 0.148 4.458 4.320 -0.018 0.000 0.203 361 K C -1.384 175.181 176.600 -0.058 0.000 1.048 361 K CA 0.328 56.580 56.287 -0.058 0.000 0.954 361 K CB -1.390 31.126 32.500 0.026 0.000 0.737 361 K HN 0.303 nan 8.250 nan 0.000 0.444 362 P HA 0.080 nan 4.420 nan 0.000 0.269 362 P C -0.606 176.716 177.300 0.037 0.000 1.209 362 P CA 0.103 63.205 63.100 0.004 0.000 0.776 362 P CB 0.493 32.255 31.700 0.104 0.000 0.876 363 K N 1.677 122.109 120.400 0.053 0.000 2.205 363 K HA 0.422 4.731 4.320 -0.018 0.000 0.279 363 K C -0.420 176.177 176.600 -0.005 0.000 1.027 363 K CA -0.292 55.996 56.287 0.002 0.000 0.932 363 K CB 0.386 32.870 32.500 -0.025 0.000 1.032 363 K HN 0.388 nan 8.250 nan 0.000 0.466 364 L N 5.136 126.338 121.223 -0.034 0.000 2.341 364 L HA 0.534 4.864 4.340 -0.018 0.000 0.278 364 L C -0.738 176.064 176.870 -0.112 0.000 1.005 364 L CA -0.873 53.937 54.840 -0.050 0.000 0.818 364 L CB 1.026 43.075 42.059 -0.016 0.000 1.259 364 L HN 0.450 nan 8.230 nan 0.000 0.418 365 L N 4.193 125.295 121.223 -0.203 0.000 2.388 365 L HA 0.595 4.924 4.340 -0.018 0.000 0.264 365 L C -2.350 174.502 176.870 -0.029 0.000 0.998 365 L CA -1.868 52.857 54.840 -0.191 0.000 0.817 365 L CB 3.119 44.921 42.059 -0.428 0.000 1.338 365 L HN 0.332 nan 8.230 nan 0.000 0.414 366 P HA 0.057 nan 4.420 nan 0.000 0.274 366 P C -0.660 176.792 177.300 0.253 0.000 1.231 366 P CA -0.564 62.609 63.100 0.122 0.000 0.790 366 P CB 1.056 32.800 31.700 0.074 0.000 0.951 367 L N 2.214 123.572 121.223 0.224 0.000 2.477 367 L HA 0.113 4.442 4.340 -0.018 0.000 0.272 367 L C 0.486 177.417 176.870 0.100 0.000 1.157 367 L CA 0.811 55.767 54.840 0.193 0.000 0.889 367 L CB -0.969 41.170 42.059 0.133 0.000 1.158 367 L HN 0.504 nan 8.230 nan 0.000 0.473 368 E N 4.906 125.128 120.200 0.037 0.000 2.642 368 E HA 0.135 4.474 4.350 -0.018 0.000 0.284 368 E C 0.443 177.007 176.600 -0.059 0.000 1.039 368 E CA -0.334 56.081 56.400 0.025 0.000 0.777 368 E CB 0.461 30.204 29.700 0.072 0.000 1.473 368 E HN 0.767 nan 8.360 nan 0.000 0.388 369 L N 2.169 123.356 121.223 -0.061 0.000 2.151 369 L HA -0.244 4.085 4.340 -0.018 0.000 0.215 369 L C 2.014 178.826 176.870 -0.097 0.000 1.084 369 L CA 1.548 56.297 54.840 -0.153 0.000 0.764 369 L CB -0.344 41.635 42.059 -0.133 0.000 0.891 369 L HN 0.543 nan 8.230 nan 0.000 0.435 370 E N 0.582 120.825 120.200 0.072 0.000 2.152 370 E HA -0.198 4.142 4.350 -0.018 0.000 0.192 370 E C 2.125 178.754 176.600 0.048 0.000 0.983 370 E CA 1.216 57.699 56.400 0.138 0.000 0.818 370 E CB 0.110 29.900 29.700 0.151 0.000 0.758 370 E HN 0.536 nan 8.360 nan 0.000 0.467 371 K N -1.367 119.034 120.400 0.002 0.000 2.166 371 K HA 0.053 4.363 4.320 -0.018 0.000 0.201 371 K C 1.810 178.354 176.600 -0.094 0.000 1.052 371 K CA 1.338 57.626 56.287 0.002 0.000 0.969 371 K CB -0.153 32.383 32.500 0.060 0.000 0.761 371 K HN -0.098 nan 8.250 nan 0.000 0.459 372 T N 1.329 115.704 114.554 -0.297 0.000 2.821 372 T HA -0.020 4.319 4.350 -0.018 0.000 0.267 372 T C 2.073 176.605 174.700 -0.281 0.000 1.046 372 T CA 1.247 62.970 62.100 -0.629 0.000 1.139 372 T CB -0.247 68.088 68.868 -0.889 0.000 0.871 372 T HN 0.442 nan 8.240 nan 0.000 0.454 373 A N 0.024 122.716 122.820 -0.213 0.000 2.019 373 A HA -0.071 4.239 4.320 -0.018 0.000 0.219 373 A C 2.226 179.797 177.584 -0.022 0.000 1.164 373 A CA 1.011 52.960 52.037 -0.146 0.000 0.644 373 A CB -0.807 18.085 19.000 -0.180 0.000 0.805 373 A HN 0.598 nan 8.150 nan 0.000 0.449 374 C N -0.491 118.804 119.300 -0.008 0.000 3.000 374 C HA 0.306 4.756 4.460 -0.018 0.000 0.286 374 C C 0.759 175.787 174.990 0.064 0.000 1.343 374 C CA -0.621 58.412 59.018 0.025 0.000 1.742 374 C CB -1.329 26.420 27.740 0.015 0.000 2.200 374 C HN 0.635 nan 8.230 nan 0.000 0.621 375 Q N 2.218 122.065 119.800 0.078 0.000 2.330 375 Q HA 0.111 4.440 4.340 -0.018 0.000 0.279 375 Q C -0.168 176.012 176.000 0.300 0.000 1.024 375 Q CA 1.097 56.973 55.803 0.122 0.000 0.900 375 Q CB 0.321 29.000 28.738 -0.098 0.000 1.221 375 Q HN 0.523 nan 8.270 nan 0.000 0.396 376 E N 2.788 123.124 120.200 0.226 0.000 2.259 376 E HA 0.419 4.758 4.350 -0.018 0.000 0.281 376 E C -1.349 175.453 176.600 0.337 0.000 1.027 376 E CA -0.194 56.318 56.400 0.187 0.000 0.838 376 E CB 0.367 30.115 29.700 0.080 0.000 1.066 376 E HN 0.538 nan 8.360 nan 0.000 0.401 377 Y N 0.433 120.787 120.300 0.090 0.000 2.725 377 Y HA 0.689 5.229 4.550 -0.017 0.000 0.333 377 Y C -1.106 174.726 175.900 -0.113 0.000 1.242 377 Y CA -1.174 56.958 58.100 0.053 0.000 1.059 377 Y CB 0.882 39.408 38.460 0.110 0.000 1.306 377 Y HN 0.349 nan 8.280 nan 0.000 0.454 378 S N -0.062 115.621 115.700 -0.029 0.000 2.595 378 S HA 0.489 4.948 4.470 -0.018 0.000 0.281 378 S C 0.167 174.748 174.600 -0.031 0.000 1.117 378 S CA -0.194 57.917 58.200 -0.149 0.000 0.873 378 S CB 1.322 64.484 63.200 -0.064 0.000 1.108 378 S HN 1.670 nan 8.310 nan 0.000 0.477 379 V N 0.196 120.060 119.914 -0.083 0.000 2.970 379 V HA 0.145 4.254 4.120 -0.018 0.000 0.260 379 V C 1.311 177.495 176.094 0.151 0.000 1.100 379 V CA 1.096 63.435 62.300 0.065 0.000 1.122 379 V CB -2.210 29.640 31.823 0.044 0.000 0.721 379 V HN 1.062 nan 8.190 nan 0.000 0.483 380 T N 0.599 115.202 114.554 0.082 0.000 2.933 380 T HA 0.111 4.450 4.350 -0.018 0.000 0.306 380 T C 0.117 174.858 174.700 0.069 0.000 1.045 380 T CA -0.281 61.870 62.100 0.085 0.000 1.143 380 T CB -0.102 68.805 68.868 0.066 0.000 1.003 380 T HN 0.719 nan 8.240 nan 0.000 0.540 381 E N 1.344 121.583 120.200 0.065 0.000 2.459 381 E HA 0.184 4.523 4.350 -0.018 0.000 0.264 381 E C -0.481 176.122 176.600 0.004 0.000 1.055 381 E CA -0.134 56.231 56.400 -0.058 0.000 0.957 381 E CB -0.102 29.530 29.700 -0.114 0.000 0.952 381 E HN 0.648 nan 8.360 nan 0.000 0.448 382 F N 0.052 119.969 119.950 -0.056 0.000 2.494 382 F HA -0.194 4.322 4.527 -0.019 0.000 0.419 382 F C 0.202 175.972 175.800 -0.050 0.000 1.145 382 F CA 0.151 58.046 58.000 -0.175 0.000 1.347 382 F CB -1.400 37.301 39.000 -0.498 0.000 1.973 382 F HN 0.368 nan 8.300 nan 0.000 0.778 383 Q N 2.382 122.237 119.800 0.091 0.000 2.315 383 Q HA 0.042 4.372 4.340 -0.018 0.000 0.289 383 Q C -1.256 174.785 176.000 0.069 0.000 1.044 383 Q CA -0.608 55.133 55.803 -0.104 0.000 0.920 383 Q CB 0.588 28.957 28.738 -0.615 0.000 1.214 383 Q HN 0.168 nan 8.270 nan 0.000 0.392 384 P HA 0.057 nan 4.420 nan 0.000 0.230 384 P C 0.042 177.360 177.300 0.029 0.000 1.168 384 P CA 0.640 63.820 63.100 0.134 0.000 0.793 384 P CB 0.542 32.303 31.700 0.103 0.000 0.851 385 L N -0.999 120.153 121.223 -0.119 0.000 2.408 385 L HA 0.553 4.883 4.340 -0.018 0.000 0.268 385 L C -1.459 175.239 176.870 -0.288 0.000 0.986 385 L CA -1.036 53.717 54.840 -0.145 0.000 0.820 385 L CB 1.713 43.699 42.059 -0.121 0.000 1.303 385 L HN -0.251 nan 8.230 nan 0.000 0.411 386 Y N 2.349 122.646 120.300 -0.004 0.000 2.536 386 Y HA 0.505 5.046 4.550 -0.016 0.000 0.347 386 Y C -1.188 174.647 175.900 -0.108 0.000 1.000 386 Y CA -0.520 57.631 58.100 0.084 0.000 1.051 386 Y CB 1.919 40.423 38.460 0.074 0.000 1.259 386 Y HN 0.344 nan 8.280 nan 0.000 0.468 387 Y N 0.800 121.262 120.300 0.269 0.000 2.341 387 Y HA 0.559 5.098 4.550 -0.018 0.000 0.337 387 Y C -0.453 175.548 175.900 0.169 0.000 1.014 387 Y CA -1.023 57.164 58.100 0.144 0.000 1.111 387 Y CB 1.498 40.016 38.460 0.097 0.000 1.194 387 Y HN 0.217 nan 8.280 nan 0.000 0.462 388 V N 3.801 123.859 119.914 0.239 0.000 2.407 388 V HA 0.648 4.758 4.120 -0.018 0.000 0.278 388 V C 0.049 176.245 176.094 0.169 0.000 1.037 388 V CA -0.913 61.496 62.300 0.182 0.000 0.900 388 V CB 0.943 32.819 31.823 0.088 0.000 0.983 388 V HN 0.864 nan 8.190 nan 0.000 0.459 389 A N 3.308 126.235 122.820 0.178 0.000 2.290 389 A HA 0.600 4.910 4.320 -0.018 0.000 0.310 389 A C 1.005 178.562 177.584 -0.045 0.000 1.202 389 A CA -0.423 51.652 52.037 0.062 0.000 0.837 389 A CB 0.715 19.731 19.000 0.026 0.000 1.139 389 A HN 0.787 nan 8.150 nan 0.000 0.509 390 E N 1.010 121.172 120.200 -0.063 0.000 2.049 390 E HA -0.101 4.238 4.350 -0.018 0.000 0.198 390 E C 0.948 177.442 176.600 -0.176 0.000 1.007 390 E CA 1.921 58.265 56.400 -0.092 0.000 0.809 390 E CB -0.155 29.503 29.700 -0.071 0.000 0.749 390 E HN 0.890 nan 8.360 nan 0.000 0.450 391 S N -2.583 112.980 115.700 -0.228 0.000 2.661 391 S HA 0.318 4.778 4.470 -0.018 0.000 0.268 391 S C 0.323 174.712 174.600 -0.351 0.000 1.162 391 S CA -0.695 57.288 58.200 -0.363 0.000 0.817 391 S CB -0.130 62.919 63.200 -0.252 0.000 1.141 391 S HN -0.085 nan 8.310 nan 0.000 0.477 392 F N 1.406 121.179 119.950 -0.294 0.000 2.259 392 F HA 0.149 4.668 4.527 -0.013 0.000 0.298 392 F C 2.883 178.520 175.800 -0.272 0.000 1.088 392 F CA 1.005 58.770 58.000 -0.390 0.000 1.358 392 F CB -1.262 37.643 39.000 -0.157 0.000 1.040 392 F HN 0.578 nan 8.300 nan 0.000 0.505 393 S N -0.256 115.455 115.700 0.018 0.000 2.368 393 S HA -0.231 4.229 4.470 -0.018 0.000 0.225 393 S C 1.768 176.361 174.600 -0.013 0.000 1.030 393 S CA 1.618 59.831 58.200 0.021 0.000 0.999 393 S CB -0.457 62.746 63.200 0.005 0.000 0.844 393 S HN 0.432 nan 8.310 nan 0.000 0.459 394 D N 1.169 121.532 120.400 -0.062 0.000 2.117 394 D HA -0.031 4.598 4.640 -0.018 0.000 0.197 394 D C 1.960 178.234 176.300 -0.044 0.000 0.987 394 D CA 1.196 55.168 54.000 -0.047 0.000 0.829 394 D CB -0.234 40.528 40.800 -0.063 0.000 0.961 394 D HN 0.323 nan 8.370 nan 0.000 0.460 395 A N 0.589 123.320 122.820 -0.148 0.000 1.898 395 A HA -0.178 4.132 4.320 -0.018 0.000 0.216 395 A C 2.105 179.723 177.584 0.057 0.000 1.181 395 A CA 1.467 53.396 52.037 -0.180 0.000 0.620 395 A CB -0.643 17.958 19.000 -0.665 0.000 0.819 395 A HN 0.183 nan 8.150 nan 0.000 0.442 396 K N -0.300 120.161 120.400 0.102 0.000 2.009 396 K HA -0.205 4.104 4.320 -0.018 0.000 0.210 396 K C 1.766 178.493 176.600 0.212 0.000 1.049 396 K CA 1.725 58.229 56.287 0.362 0.000 0.929 396 K CB -0.257 32.407 32.500 0.272 0.000 0.714 396 K HN 0.380 nan 8.250 nan 0.000 0.440 397 E N 0.924 121.199 120.200 0.125 0.000 2.160 397 E HA -0.196 4.143 4.350 -0.018 0.000 0.195 397 E C 1.970 178.638 176.600 0.114 0.000 0.991 397 E CA 1.110 57.569 56.400 0.099 0.000 0.810 397 E CB -0.084 29.654 29.700 0.063 0.000 0.742 397 E HN 0.233 nan 8.360 nan 0.000 0.466 398 K N 0.534 121.005 120.400 0.119 0.000 2.057 398 K HA -0.092 4.218 4.320 -0.018 0.000 0.207 398 K C 2.037 178.754 176.600 0.196 0.000 1.049 398 K CA 0.808 57.175 56.287 0.132 0.000 0.931 398 K CB -0.126 32.436 32.500 0.103 0.000 0.714 398 K HN -0.076 nan 8.250 nan 0.000 0.440 399 V N 0.371 120.428 119.914 0.239 0.000 2.453 399 V HA -0.135 3.974 4.120 -0.018 0.000 0.247 399 V C 2.388 178.627 176.094 0.243 0.000 1.048 399 V CA 1.741 64.205 62.300 0.273 0.000 1.049 399 V CB -0.435 31.555 31.823 0.277 0.000 0.672 399 V HN 0.335 nan 8.190 nan 0.000 0.457 400 R N -0.033 120.572 120.500 0.176 0.000 2.096 400 R HA -0.195 4.135 4.340 -0.018 0.000 0.240 400 R C 2.358 178.722 176.300 0.108 0.000 1.139 400 R CA 2.302 58.474 56.100 0.119 0.000 0.952 400 R CB -0.459 29.896 30.300 0.092 0.000 0.854 400 R HN 0.546 nan 8.270 nan 0.000 0.436 401 T N 0.335 114.964 114.554 0.125 0.000 2.737 401 T HA -0.156 4.183 4.350 -0.018 0.000 0.265 401 T C 1.337 176.110 174.700 0.121 0.000 1.038 401 T CA 1.416 63.578 62.100 0.103 0.000 1.144 401 T CB -0.393 68.539 68.868 0.107 0.000 0.866 401 T HN 0.290 nan 8.240 nan 0.000 0.434 402 F N 2.382 122.371 119.950 0.064 0.000 2.161 402 F HA -0.037 4.480 4.527 -0.017 0.000 0.300 402 F C 2.412 178.250 175.800 0.064 0.000 1.089 402 F CA 0.945 58.992 58.000 0.078 0.000 1.282 402 F CB -0.584 38.478 39.000 0.103 0.000 1.010 402 F HN 0.142 nan 8.300 nan 0.000 0.485 403 A N 0.667 123.543 122.820 0.092 0.000 1.908 403 A HA -0.113 4.196 4.320 -0.018 0.000 0.218 403 A C 2.405 179.887 177.584 -0.169 0.000 1.181 403 A CA 1.744 53.761 52.037 -0.033 0.000 0.627 403 A CB -1.629 17.405 19.000 0.056 0.000 0.818 403 A HN 0.531 nan 8.150 nan 0.000 0.445 404 A N -0.418 122.334 122.820 -0.113 0.000 2.076 404 A HA -0.091 4.219 4.320 -0.018 0.000 0.220 404 A C 2.199 179.668 177.584 -0.192 0.000 1.160 404 A CA 2.259 54.222 52.037 -0.122 0.000 0.653 404 A CB -1.130 17.833 19.000 -0.062 0.000 0.801 404 A HN 0.875 nan 8.150 nan 0.000 0.455 405 T N -2.561 111.823 114.554 -0.283 0.000 3.107 405 T HA 0.382 4.722 4.350 -0.018 0.000 0.249 405 T C 0.412 174.803 174.700 -0.516 0.000 1.096 405 T CA -0.233 61.675 62.100 -0.321 0.000 1.012 405 T CB -0.533 68.165 68.868 -0.282 0.000 0.977 405 T HN 0.283 nan 8.240 nan 0.000 0.527 406 I N 2.987 123.192 120.570 -0.607 0.000 2.352 406 I HA 0.301 4.461 4.170 -0.018 0.000 0.290 406 I C -2.319 173.442 176.117 -0.594 0.000 1.036 406 I CA -2.802 57.969 61.300 -0.881 0.000 1.336 406 I CB 0.952 38.589 38.000 -0.606 0.000 1.407 406 I HN -0.078 nan 8.210 nan 0.000 0.497 407 P HA 0.116 nan 4.420 nan 0.000 0.256 407 P C -0.814 176.295 177.300 -0.319 0.000 1.189 407 P CA 0.375 63.265 63.100 -0.350 0.000 0.808 407 P CB 0.143 31.689 31.700 -0.257 0.000 0.793 408 R N 4.785 125.087 120.500 -0.330 0.000 2.535 408 R HA 0.218 4.547 4.340 -0.018 0.000 0.274 408 R C -2.055 173.950 176.300 -0.492 0.000 1.090 408 R CA -1.587 54.233 56.100 -0.466 0.000 0.930 408 R CB 2.148 32.142 30.300 -0.511 0.000 1.223 408 R HN 0.188 nan 8.270 nan 0.000 0.441 409 P HA -0.049 nan 4.420 nan 0.000 0.239 409 P C -0.612 176.532 177.300 -0.261 0.000 1.184 409 P CA 0.943 63.836 63.100 -0.345 0.000 0.760 409 P CB 0.009 31.612 31.700 -0.162 0.000 0.884 410 F N -2.994 116.873 119.950 -0.138 0.000 2.817 410 F HA 0.603 5.120 4.527 -0.018 0.000 0.317 410 F C -0.676 175.059 175.800 -0.107 0.000 1.168 410 F CA -1.787 56.142 58.000 -0.119 0.000 0.911 410 F CB 0.187 39.073 39.000 -0.190 0.000 1.337 410 F HN -0.238 nan 8.300 nan 0.000 0.464 411 S N 0.741 116.588 115.700 0.246 0.000 2.664 411 S HA 0.934 5.394 4.470 -0.018 0.000 0.304 411 S C -0.848 173.841 174.600 0.149 0.000 1.099 411 S CA -0.037 58.236 58.200 0.122 0.000 1.003 411 S CB 1.729 64.955 63.200 0.044 0.000 1.092 411 S HN 1.937 nan 8.310 nan 0.000 0.525 412 V N -0.692 119.253 119.914 0.051 0.000 3.074 412 V HA 0.952 5.062 4.120 -0.018 0.000 0.314 412 V C -0.704 175.378 176.094 -0.020 0.000 1.117 412 V CA -1.091 61.208 62.300 -0.001 0.000 1.014 412 V CB 1.609 33.381 31.823 -0.084 0.000 1.057 412 V HN 1.343 nan 8.190 nan 0.000 0.438 413 R N 1.789 122.273 120.500 -0.026 0.000 2.594 413 R HA 0.481 4.810 4.340 -0.018 0.000 0.265 413 R C -2.400 173.895 176.300 -0.008 0.000 1.070 413 R CA -0.631 55.462 56.100 -0.012 0.000 0.909 413 R CB 1.853 32.150 30.300 -0.005 0.000 1.243 413 R HN 0.946 nan 8.270 nan 0.000 0.455 414 Y N 2.077 122.288 120.300 -0.149 0.000 2.310 414 Y HA 0.337 4.877 4.550 -0.018 0.000 0.326 414 Y C -0.728 175.108 175.900 -0.106 0.000 1.151 414 Y CA -0.313 57.670 58.100 -0.194 0.000 1.195 414 Y CB 1.482 39.781 38.460 -0.269 0.000 1.210 414 Y HN 0.683 nan 8.280 nan 0.000 0.483 415 D N 7.992 127.905 120.400 -0.811 0.000 2.460 415 D HA 0.307 4.936 4.640 -0.018 0.000 0.232 415 D C -1.987 173.828 176.300 -0.809 0.000 1.079 415 D CA -2.617 51.065 54.000 -0.530 0.000 0.864 415 D CB 1.540 42.173 40.800 -0.278 0.000 1.048 415 D HN 0.303 nan 8.370 nan 0.000 0.523 416 P HA -0.191 nan 4.420 nan 0.000 0.218 416 P C 0.973 178.145 177.300 -0.214 0.000 1.149 416 P CA 0.964 63.917 63.100 -0.245 0.000 0.817 416 P CB 0.231 31.839 31.700 -0.154 0.000 0.785 417 Y N 1.399 121.623 120.300 -0.126 0.000 2.114 417 Y HA -0.141 4.399 4.550 -0.017 0.000 0.284 417 Y C 2.782 178.633 175.900 -0.082 0.000 1.143 417 Y CA 2.427 60.480 58.100 -0.078 0.000 1.135 417 Y CB -1.598 36.820 38.460 -0.070 0.000 0.980 417 Y HN 0.099 nan 8.280 nan 0.000 0.499 418 T N -2.950 111.629 114.554 0.043 0.000 3.081 418 T HA 0.058 4.397 4.350 -0.018 0.000 0.250 418 T C 0.486 175.158 174.700 -0.047 0.000 1.100 418 T CA 0.278 62.371 62.100 -0.012 0.000 1.038 418 T CB -0.200 68.646 68.868 -0.037 0.000 0.962 418 T HN 0.378 nan 8.240 nan 0.000 0.516 419 Q N 0.312 120.030 119.800 -0.136 0.000 2.460 419 Q HA -0.150 4.180 4.340 -0.018 0.000 0.311 419 Q C -0.535 175.493 176.000 0.046 0.000 1.396 419 Q CA 0.334 56.114 55.803 -0.038 0.000 0.838 419 Q CB -1.274 27.569 28.738 0.174 0.000 1.140 419 Q HN 0.614 nan 8.270 nan 0.000 0.415 420 R N -0.505 119.880 120.500 -0.191 0.000 2.604 420 R HA 0.489 4.819 4.340 -0.018 0.000 0.281 420 R C -0.670 175.583 176.300 -0.079 0.000 1.020 420 R CA -0.726 55.391 56.100 0.029 0.000 0.899 420 R CB 1.999 32.323 30.300 0.039 0.000 1.205 420 R HN 0.014 nan 8.270 nan 0.000 0.450 421 V N 3.420 123.381 119.914 0.078 0.000 2.585 421 V HA 0.025 4.134 4.120 -0.018 0.000 0.296 421 V C 0.267 176.379 176.094 0.032 0.000 1.035 421 V CA 0.247 62.558 62.300 0.019 0.000 1.084 421 V CB 0.847 32.743 31.823 0.121 0.000 0.953 421 V HN 0.762 nan 8.190 nan 0.000 0.483 422 E N 4.626 124.813 120.200 -0.022 0.000 2.113 422 E HA 0.498 4.838 4.350 -0.018 0.000 0.273 422 E C -0.624 175.951 176.600 -0.041 0.000 0.924 422 E CA -0.816 55.570 56.400 -0.023 0.000 0.764 422 E CB 1.897 31.581 29.700 -0.027 0.000 1.104 422 E HN 0.500 nan 8.360 nan 0.000 0.406 423 V N 3.026 122.886 119.914 -0.089 0.000 2.353 423 V HA 0.394 4.503 4.120 -0.018 0.000 0.264 423 V C -0.566 175.484 176.094 -0.074 0.000 1.049 423 V CA -0.573 61.637 62.300 -0.151 0.000 0.896 423 V CB -0.427 31.126 31.823 -0.449 0.000 1.025 423 V HN 0.591 nan 8.190 nan 0.000 0.475 424 L N 3.806 125.031 121.223 0.002 0.000 2.322 424 L HA 0.671 5.001 4.340 -0.018 0.000 0.279 424 L C -0.055 176.873 176.870 0.096 0.000 1.036 424 L CA -0.667 54.195 54.840 0.038 0.000 0.807 424 L CB 0.747 42.824 42.059 0.029 0.000 1.226 424 L HN 0.440 nan 8.230 nan 0.000 0.433 425 D N 1.274 121.736 120.400 0.105 0.000 2.389 425 D HA 0.126 4.755 4.640 -0.018 0.000 0.247 425 D C -0.216 176.135 176.300 0.085 0.000 1.128 425 D CA 0.010 54.092 54.000 0.136 0.000 0.884 425 D CB 0.276 41.156 40.800 0.133 0.000 1.194 425 D HN 0.445 nan 8.370 nan 0.000 0.441 426 N N 0.879 119.621 118.700 0.070 0.000 1.830 426 N HA -0.122 4.607 4.740 -0.018 0.000 0.322 426 N C -0.024 175.497 175.510 0.019 0.000 1.272 426 N CA 0.622 53.686 53.050 0.023 0.000 0.789 426 N CB 0.214 38.698 38.487 -0.005 0.000 1.014 426 N HN 0.339 nan 8.380 nan 0.000 0.502 427 T N 0.000 114.559 114.554 0.009 0.000 3.816 427 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 427 T CA 0.000 62.105 62.100 0.008 0.000 1.349 427 T CB 0.000 68.874 68.868 0.011 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658