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 2izt_1_A DATA FIRST_RESID 37 DATA SEQUENCE LMVGPNFRVG KKIGCXXFGE LRLGKNLYTN EYVAIKLEPM KSRAPQLHLE DATA SEQUENCE YRFYKQLGSG DGIPQVYYFG PCGKYNAMVL ELLGPSLEDL FDLCDRTFSL DATA SEQUENCE KTVLMIAIQL ISRMEYVHSK NLIYRDVKPE NFLIGRPGNK TQQVIHIIDF DATA SEQUENCE ALAKEYIDPE TKKHIPYREH KSLTGTARYM SINTHLGKEQ SRRDDLEALG DATA SEQUENCE HMFMYFLRGS LPWQGLKADT LKERYQKIGD TKRATPIEVL CENFPEMATY DATA SEQUENCE LRYVRRLDFF EKPDYDYLRK LFTDLFDRKG YMFDYEYDWI GKQLPTPV 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 37 L HA 0.000 nan 4.340 nan 0.000 0.249 37 L C 0.000 176.858 176.870 -0.020 0.000 1.165 37 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 37 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 38 M N 1.059 120.641 119.600 -0.029 0.000 2.457 38 M HA 0.489 4.982 4.480 0.021 0.000 0.300 38 M C -0.911 175.348 176.300 -0.068 0.000 1.141 38 M CA -0.475 54.794 55.300 -0.052 0.000 0.901 38 M CB 2.508 35.066 32.600 -0.070 0.000 1.687 38 M HN -0.256 nan 8.290 nan 0.000 0.449 39 V N 1.897 121.762 119.914 -0.082 0.000 2.334 39 V HA 0.716 4.849 4.120 0.021 0.000 0.281 39 V C 0.827 176.752 176.094 -0.282 0.000 1.016 39 V CA 0.129 62.350 62.300 -0.132 0.000 0.832 39 V CB 0.576 32.333 31.823 -0.111 0.000 0.999 39 V HN 1.133 nan 8.190 nan 0.000 0.439 40 G N 7.800 116.384 108.800 -0.360 0.000 2.575 40 G HA2 -0.200 3.773 3.960 0.021 0.000 0.267 40 G HA3 -0.200 3.773 3.960 0.021 0.000 0.267 40 G C -1.215 173.465 174.900 -0.367 0.000 1.264 40 G CA 0.238 45.010 45.100 -0.547 0.000 0.935 40 G HN 0.592 nan 8.290 nan 0.000 0.568 41 P HA 0.029 nan 4.420 nan 0.000 0.217 41 P C 1.102 178.074 177.300 -0.546 0.000 1.151 41 P CA 2.157 65.055 63.100 -0.337 0.000 0.828 41 P CB -0.075 31.470 31.700 -0.258 0.000 0.788 42 N N -2.610 115.601 118.700 -0.815 0.000 2.082 42 N HA 0.043 4.795 4.740 0.021 0.000 0.228 42 N C -0.557 174.451 175.510 -0.837 0.000 1.341 42 N CA -0.212 52.154 53.050 -1.139 0.000 0.873 42 N CB -0.008 37.305 38.487 -1.956 0.000 1.137 42 N HN 0.076 nan 8.380 nan 0.000 0.505 43 F N 1.955 121.683 119.950 -0.370 0.000 2.411 43 F HA 0.444 4.984 4.527 0.021 0.000 0.352 43 F C 0.839 176.528 175.800 -0.184 0.000 1.123 43 F CA -0.971 56.879 58.000 -0.250 0.000 1.044 43 F CB 1.745 40.604 39.000 -0.235 0.000 1.135 43 F HN -0.273 nan 8.300 nan 0.000 0.461 44 R N 3.051 123.577 120.500 0.043 0.000 2.297 44 R HA 0.569 4.921 4.340 0.021 0.000 0.308 44 R C -1.142 175.180 176.300 0.037 0.000 1.029 44 R CA -0.541 55.567 56.100 0.014 0.000 0.929 44 R CB 1.255 31.556 30.300 0.002 0.000 1.046 44 R HN 0.495 nan 8.270 nan 0.000 0.461 45 V N 4.082 123.999 119.914 0.005 0.000 2.498 45 V HA 0.400 4.533 4.120 0.021 0.000 0.279 45 V C 0.966 177.060 176.094 -0.001 0.000 1.048 45 V CA -0.009 62.283 62.300 -0.013 0.000 0.967 45 V CB 1.258 33.050 31.823 -0.051 0.000 0.988 45 V HN 1.010 nan 8.190 nan 0.000 0.473 46 G N 3.701 112.502 108.800 0.001 0.000 3.107 46 G HA2 0.502 4.474 3.960 0.021 0.000 0.232 46 G HA3 0.502 4.474 3.960 0.021 0.000 0.232 46 G C -0.394 174.494 174.900 -0.020 0.000 1.339 46 G CA -0.987 44.117 45.100 0.007 0.000 1.033 46 G HN 0.782 nan 8.290 nan 0.000 0.567 47 K N -0.439 119.949 120.400 -0.021 0.000 2.397 47 K HA 0.301 4.634 4.320 0.021 0.000 0.265 47 K C 0.034 176.610 176.600 -0.041 0.000 0.982 47 K CA -0.384 55.885 56.287 -0.030 0.000 0.931 47 K CB 0.456 32.938 32.500 -0.031 0.000 0.943 47 K HN 0.224 nan 8.250 nan 0.000 0.501 48 K N 2.757 123.134 120.400 -0.039 0.000 2.379 48 K HA 0.103 4.436 4.320 0.021 0.000 0.284 48 K C 0.846 177.425 176.600 -0.036 0.000 1.044 48 K CA 0.172 56.434 56.287 -0.041 0.000 0.974 48 K CB -0.328 32.153 32.500 -0.032 0.000 0.962 48 K HN 0.724 nan 8.250 nan 0.000 0.474 49 I N 0.777 121.325 120.570 -0.038 0.000 4.403 49 I HA 0.478 4.660 4.170 0.021 0.000 0.331 49 I C 0.740 176.843 176.117 -0.024 0.000 1.327 49 I CA -0.209 61.070 61.300 -0.034 0.000 1.175 49 I CB 0.849 38.823 38.000 -0.044 0.000 1.165 49 I HN 0.648 nan 8.210 nan 0.000 0.413 50 G N 0.191 108.979 108.800 -0.021 0.000 2.682 50 G HA2 0.558 4.530 3.960 0.021 0.000 0.290 50 G HA3 0.558 4.530 3.960 0.021 0.000 0.290 50 G C -1.617 173.279 174.900 -0.007 0.000 1.425 50 G CA -0.367 44.726 45.100 -0.010 0.000 0.807 50 G HN 0.153 nan 8.290 nan 0.000 0.482 55 G N -0.013 108.828 108.800 0.069 0.000 2.392 55 G HA2 0.530 4.502 3.960 0.021 0.000 0.260 55 G HA3 0.530 4.502 3.960 0.021 0.000 0.260 55 G C -1.391 173.531 174.900 0.037 0.000 1.226 55 G CA 0.330 45.475 45.100 0.075 0.000 0.913 55 G HN 1.089 nan 8.290 nan 0.000 0.483 56 E N -0.990 119.208 120.200 -0.004 0.000 2.343 56 E HA 0.702 5.065 4.350 0.021 0.000 0.270 56 E C -1.639 174.926 176.600 -0.059 0.000 0.895 56 E CA -0.989 55.390 56.400 -0.035 0.000 0.767 56 E CB 2.912 32.578 29.700 -0.057 0.000 1.248 56 E HN 0.513 nan 8.360 nan 0.000 0.440 57 L N 1.804 123.001 121.223 -0.044 0.000 2.295 57 L HA 0.444 4.796 4.340 0.021 0.000 0.285 57 L C -0.937 175.895 176.870 -0.062 0.000 1.035 57 L CA -0.390 54.422 54.840 -0.047 0.000 0.806 57 L CB 0.878 42.924 42.059 -0.022 0.000 1.214 57 L HN 0.485 nan 8.230 nan 0.000 0.426 58 R N 4.120 124.574 120.500 -0.076 0.000 2.664 58 R HA 0.471 4.824 4.340 0.021 0.000 0.286 58 R C -1.067 175.204 176.300 -0.047 0.000 0.967 58 R CA -1.162 54.895 56.100 -0.072 0.000 0.933 58 R CB 1.470 31.710 30.300 -0.099 0.000 1.146 58 R HN 0.597 nan 8.270 nan 0.000 0.468 59 L N 1.101 122.302 121.223 -0.038 0.000 2.455 59 L HA 0.435 4.788 4.340 0.021 0.000 0.272 59 L C 0.232 177.121 176.870 0.031 0.000 1.174 59 L CA 0.712 55.543 54.840 -0.015 0.000 0.869 59 L CB 0.737 42.761 42.059 -0.058 0.000 1.130 59 L HN 0.765 nan 8.230 nan 0.000 0.474 60 G N 3.972 112.824 108.800 0.087 0.000 2.569 60 G HA2 0.505 4.477 3.960 0.021 0.000 0.300 60 G HA3 0.505 4.477 3.960 0.021 0.000 0.300 60 G C -1.584 173.461 174.900 0.241 0.000 1.269 60 G CA -0.735 44.437 45.100 0.121 0.000 0.959 60 G HN 0.622 nan 8.290 nan 0.000 0.478 61 K N 0.583 121.092 120.400 0.182 0.000 2.426 61 K HA 0.227 4.559 4.320 0.021 0.000 0.254 61 K C -0.986 175.662 176.600 0.079 0.000 0.936 61 K CA -0.839 55.485 56.287 0.063 0.000 0.801 61 K CB 1.467 33.932 32.500 -0.060 0.000 1.139 61 K HN 0.460 nan 8.250 nan 0.000 0.424 62 N N 4.815 123.553 118.700 0.063 0.000 2.416 62 N HA 0.048 4.800 4.740 0.021 0.000 0.265 62 N C 0.837 176.247 175.510 -0.165 0.000 1.195 62 N CA 0.167 53.149 53.050 -0.113 0.000 0.943 62 N CB 0.549 38.984 38.487 -0.086 0.000 1.115 62 N HN 0.624 nan 8.380 nan 0.000 0.481 63 L N 3.430 124.541 121.223 -0.186 0.000 2.217 63 L HA -0.093 4.259 4.340 0.021 0.000 0.211 63 L C 1.140 178.056 176.870 0.077 0.000 1.107 63 L CA 0.694 55.502 54.840 -0.054 0.000 0.783 63 L CB -0.325 41.719 42.059 -0.025 0.000 0.919 63 L HN 0.528 nan 8.230 nan 0.000 0.442 64 Y N 0.118 120.286 120.300 -0.219 0.000 2.457 64 Y HA -0.090 4.473 4.550 0.021 0.000 0.292 64 Y C 2.639 178.447 175.900 -0.154 0.000 1.125 64 Y CA 1.064 59.054 58.100 -0.184 0.000 1.254 64 Y CB -0.625 37.703 38.460 -0.221 0.000 1.012 64 Y HN 0.293 nan 8.280 nan 0.000 0.555 65 T N -5.199 109.348 114.554 -0.011 0.000 3.004 65 T HA 0.177 4.540 4.350 0.021 0.000 0.266 65 T C 0.457 175.109 174.700 -0.081 0.000 0.986 65 T CA 0.290 62.359 62.100 -0.051 0.000 0.902 65 T CB -0.238 68.591 68.868 -0.066 0.000 1.118 65 T HN 0.064 nan 8.240 nan 0.000 0.522 66 N N 1.927 120.561 118.700 -0.109 0.000 2.756 66 N HA -0.133 4.620 4.740 0.021 0.000 0.248 66 N C -1.312 174.062 175.510 -0.226 0.000 1.062 66 N CA 0.637 53.589 53.050 -0.165 0.000 0.696 66 N CB -1.092 37.324 38.487 -0.119 0.000 0.946 66 N HN 0.692 nan 8.380 nan 0.000 0.548 67 E N 0.516 120.581 120.200 -0.226 0.000 2.248 67 E HA 0.239 4.601 4.350 0.021 0.000 0.267 67 E C -0.450 176.030 176.600 -0.200 0.000 0.877 67 E CA -0.577 55.715 56.400 -0.181 0.000 0.759 67 E CB 0.781 30.430 29.700 -0.085 0.000 1.182 67 E HN 0.180 nan 8.360 nan 0.000 0.418 68 Y N 0.444 120.759 120.300 0.025 0.000 2.326 68 Y HA 0.277 4.839 4.550 0.021 0.000 0.333 68 Y C 0.845 176.771 175.900 0.043 0.000 1.240 68 Y CA -0.333 57.786 58.100 0.032 0.000 1.365 68 Y CB 0.911 39.383 38.460 0.020 0.000 1.289 68 Y HN 0.235 nan 8.280 nan 0.000 0.548 69 V N -0.967 119.086 119.914 0.232 0.000 3.130 69 V HA 0.974 5.106 4.120 0.021 0.000 0.310 69 V C -0.711 175.431 176.094 0.079 0.000 1.158 69 V CA -1.623 60.762 62.300 0.142 0.000 1.029 69 V CB 1.452 33.316 31.823 0.067 0.000 1.057 69 V HN 0.883 nan 8.190 nan 0.000 0.436 70 A N 2.343 125.181 122.820 0.030 0.000 2.301 70 A HA 0.876 5.208 4.320 0.021 0.000 0.312 70 A C -0.388 177.156 177.584 -0.066 0.000 1.182 70 A CA -0.616 51.410 52.037 -0.019 0.000 0.826 70 A CB 0.262 19.245 19.000 -0.027 0.000 1.134 70 A HN 0.905 nan 8.150 nan 0.000 0.501 71 I N 2.557 123.083 120.570 -0.074 0.000 2.420 71 I HA 0.259 4.441 4.170 0.021 0.000 0.282 71 I C -0.026 176.032 176.117 -0.098 0.000 1.019 71 I CA -0.365 60.868 61.300 -0.111 0.000 1.130 71 I CB 1.512 39.436 38.000 -0.125 0.000 1.262 71 I HN 0.635 nan 8.210 nan 0.000 0.454 72 K N 7.056 127.411 120.400 -0.076 0.000 2.276 72 K HA 0.573 4.906 4.320 0.021 0.000 0.285 72 K C -0.906 175.646 176.600 -0.080 0.000 1.062 72 K CA -0.394 55.868 56.287 -0.042 0.000 0.918 72 K CB 1.037 33.557 32.500 0.033 0.000 1.055 72 K HN 0.543 nan 8.250 nan 0.000 0.477 73 L N 2.771 123.928 121.223 -0.109 0.000 2.334 73 L HA 0.499 4.851 4.340 0.021 0.000 0.270 73 L C -0.323 176.551 176.870 0.007 0.000 1.018 73 L CA -0.684 54.068 54.840 -0.145 0.000 0.811 73 L CB 1.760 43.554 42.059 -0.442 0.000 1.271 73 L HN 0.677 nan 8.230 nan 0.000 0.443 74 E N 3.003 123.279 120.200 0.127 0.000 2.287 74 E HA 0.345 4.707 4.350 0.021 0.000 0.274 74 E C -2.681 174.076 176.600 0.262 0.000 0.896 74 E CA -1.840 54.675 56.400 0.190 0.000 0.788 74 E CB 2.548 32.329 29.700 0.135 0.000 1.244 74 E HN 0.175 nan 8.360 nan 0.000 0.408 75 P HA -0.042 nan 4.420 nan 0.000 0.265 75 P C 0.624 177.928 177.300 0.006 0.000 1.193 75 P CA 0.284 63.383 63.100 -0.001 0.000 0.765 75 P CB 0.646 32.315 31.700 -0.052 0.000 0.823 76 M N 2.591 122.164 119.600 -0.046 0.000 2.213 76 M HA -0.166 4.326 4.480 0.021 0.000 0.263 76 M C 1.908 178.201 176.300 -0.011 0.000 1.062 76 M CA 2.197 57.489 55.300 -0.014 0.000 1.105 76 M CB -0.554 32.025 32.600 -0.035 0.000 1.385 76 M HN 0.271 nan 8.290 nan 0.000 0.417 77 K N -0.660 119.717 120.400 -0.038 0.000 2.551 77 K HA 0.151 4.484 4.320 0.021 0.000 0.192 77 K C 0.363 176.962 176.600 -0.001 0.000 1.027 77 K CA 0.105 56.379 56.287 -0.023 0.000 1.059 77 K CB -1.093 31.382 32.500 -0.041 0.000 0.831 77 K HN 0.216 nan 8.250 nan 0.000 0.508 78 S N 0.998 116.708 115.700 0.017 0.000 2.563 78 S HA 0.012 4.495 4.470 0.021 0.000 0.294 78 S C 1.245 175.864 174.600 0.032 0.000 1.279 78 S CA 0.122 58.343 58.200 0.034 0.000 1.069 78 S CB 0.907 64.142 63.200 0.058 0.000 0.828 78 S HN 0.598 nan 8.310 nan 0.000 0.497 79 R N 2.860 123.377 120.500 0.028 0.000 2.236 79 R HA 0.313 4.665 4.340 0.021 0.000 0.208 79 R C 0.649 176.968 176.300 0.031 0.000 1.036 79 R CA 1.041 57.156 56.100 0.025 0.000 1.001 79 R CB -0.485 29.826 30.300 0.019 0.000 0.896 79 R HN 0.747 nan 8.270 nan 0.000 0.464 80 A N 1.441 124.285 122.820 0.040 0.000 2.943 80 A HA 0.595 4.928 4.320 0.021 0.000 0.327 80 A C -2.715 174.907 177.584 0.062 0.000 1.141 80 A CA -1.431 50.633 52.037 0.045 0.000 0.773 80 A CB 0.801 19.825 19.000 0.040 0.000 1.143 80 A HN 0.303 nan 8.150 nan 0.000 0.463 81 P HA 0.280 nan 4.420 nan 0.000 0.268 81 P C 0.180 177.545 177.300 0.109 0.000 1.205 81 P CA 0.172 63.332 63.100 0.100 0.000 0.771 81 P CB 0.773 32.540 31.700 0.112 0.000 0.858 82 Q N 0.739 120.620 119.800 0.136 0.000 2.179 82 Q HA 0.115 4.468 4.340 0.021 0.000 0.244 82 Q C 1.297 177.420 176.000 0.206 0.000 0.808 82 Q CA -0.227 55.665 55.803 0.148 0.000 0.955 82 Q CB 0.050 28.870 28.738 0.136 0.000 1.141 82 Q HN 0.243 nan 8.270 nan 0.000 0.485 83 L N 0.551 121.933 121.223 0.266 0.000 2.023 83 L HA -0.127 4.226 4.340 0.021 0.000 0.205 83 L C 2.286 179.455 176.870 0.498 0.000 1.073 83 L CA 1.971 57.041 54.840 0.384 0.000 0.745 83 L CB -0.323 41.967 42.059 0.385 0.000 0.900 83 L HN 0.228 nan 8.230 nan 0.000 0.435 84 H N -0.374 118.856 119.070 0.266 0.000 2.387 84 H HA -0.149 4.420 4.556 0.021 0.000 0.299 84 H C 1.953 177.213 175.328 -0.114 0.000 1.099 84 H CA 2.215 58.150 56.048 -0.188 0.000 1.315 84 H CB -0.292 29.282 29.762 -0.313 0.000 1.380 84 H HN 0.413 nan 8.280 nan 0.000 0.513 85 L N -0.260 120.923 121.223 -0.067 0.000 2.109 85 L HA 0.024 4.376 4.340 0.021 0.000 0.207 85 L C 2.315 179.004 176.870 -0.303 0.000 1.086 85 L CA 2.180 56.833 54.840 -0.311 0.000 0.760 85 L CB -1.023 40.887 42.059 -0.248 0.000 0.910 85 L HN 0.270 nan 8.230 nan 0.000 0.437 86 E N -0.451 119.811 120.200 0.103 0.000 2.038 86 E HA -0.347 4.016 4.350 0.021 0.000 0.195 86 E C 2.249 179.057 176.600 0.346 0.000 1.000 86 E CA 1.714 58.306 56.400 0.319 0.000 0.803 86 E CB -0.626 29.299 29.700 0.375 0.000 0.750 86 E HN 0.578 nan 8.360 nan 0.000 0.448 87 Y N 1.475 121.922 120.300 0.244 0.000 2.114 87 Y HA -0.251 4.312 4.550 0.021 0.000 0.282 87 Y C 2.220 178.148 175.900 0.048 0.000 1.165 87 Y CA 2.209 60.448 58.100 0.232 0.000 1.148 87 Y CB -0.084 38.490 38.460 0.190 0.000 0.972 87 Y HN -0.006 nan 8.280 nan 0.000 0.504 88 R N -0.740 119.656 120.500 -0.174 0.000 2.096 88 R HA -0.166 4.186 4.340 0.021 0.000 0.235 88 R C 2.099 178.229 176.300 -0.283 0.000 1.127 88 R CA 1.559 57.438 56.100 -0.369 0.000 0.968 88 R CB -1.255 28.740 30.300 -0.510 0.000 0.861 88 R HN 0.388 nan 8.270 nan 0.000 0.440 89 F N -0.203 119.669 119.950 -0.129 0.000 2.186 89 F HA -0.112 4.428 4.527 0.022 0.000 0.299 89 F C 2.281 177.908 175.800 -0.289 0.000 1.090 89 F CA 0.507 58.397 58.000 -0.183 0.000 1.307 89 F CB -1.124 37.790 39.000 -0.143 0.000 1.019 89 F HN -0.008 nan 8.300 nan 0.000 0.489 90 Y N 0.547 120.802 120.300 -0.075 0.000 2.128 90 Y HA -0.263 4.299 4.550 0.021 0.000 0.284 90 Y C 2.372 178.131 175.900 -0.234 0.000 1.154 90 Y CA 1.038 59.016 58.100 -0.203 0.000 1.149 90 Y CB -0.170 38.215 38.460 -0.124 0.000 0.976 90 Y HN -0.178 nan 8.280 nan 0.000 0.505 91 K N 0.261 120.564 120.400 -0.161 0.000 2.057 91 K HA -0.249 4.084 4.320 0.021 0.000 0.207 91 K C 1.941 178.473 176.600 -0.115 0.000 1.049 91 K CA 1.411 57.572 56.287 -0.212 0.000 0.931 91 K CB -0.806 31.481 32.500 -0.354 0.000 0.714 91 K HN 0.447 nan 8.250 nan 0.000 0.440 92 Q N 0.496 120.237 119.800 -0.098 0.000 2.135 92 Q HA -0.072 4.281 4.340 0.021 0.000 0.204 92 Q C 2.082 178.048 176.000 -0.057 0.000 0.981 92 Q CA 1.047 56.815 55.803 -0.060 0.000 0.856 92 Q CB -0.019 28.715 28.738 -0.005 0.000 0.902 92 Q HN 0.234 nan 8.270 nan 0.000 0.425 93 L N -0.520 120.662 121.223 -0.068 0.000 2.156 93 L HA 0.001 4.354 4.340 0.021 0.000 0.208 93 L C 1.470 178.406 176.870 0.110 0.000 1.095 93 L CA 0.567 55.396 54.840 -0.018 0.000 0.770 93 L CB -0.717 41.280 42.059 -0.104 0.000 0.914 93 L HN 0.521 nan 8.230 nan 0.000 0.439 94 G N -0.518 108.315 108.800 0.055 0.000 2.569 94 G HA2 -0.299 3.674 3.960 0.021 0.000 0.259 94 G HA3 -0.299 3.674 3.960 0.021 0.000 0.259 94 G C -0.128 174.830 174.900 0.096 0.000 1.263 94 G CA -0.146 44.995 45.100 0.067 0.000 0.928 94 G HN 0.205 nan 8.290 nan 0.000 0.572 95 S N 1.117 116.870 115.700 0.089 0.000 2.411 95 S HA 0.630 5.112 4.470 0.021 0.000 0.294 95 S C 0.611 175.213 174.600 0.002 0.000 1.115 95 S CA 0.311 58.536 58.200 0.042 0.000 1.071 95 S CB 0.975 64.196 63.200 0.035 0.000 0.967 95 S HN 1.505 nan 8.310 nan 0.000 0.488 96 G N 1.251 109.955 108.800 -0.159 0.000 2.605 96 G HA2 0.473 4.445 3.960 0.021 0.000 0.296 96 G HA3 0.473 4.445 3.960 0.021 0.000 0.296 96 G C -1.341 173.340 174.900 -0.364 0.000 1.304 96 G CA -0.733 44.013 45.100 -0.590 0.000 0.941 96 G HN 0.490 nan 8.290 nan 0.000 0.475 97 D N -0.328 119.845 120.400 -0.378 0.000 2.434 97 D HA 0.388 5.040 4.640 0.021 0.000 0.252 97 D C 1.501 177.698 176.300 -0.172 0.000 1.185 97 D CA 1.724 55.603 54.000 -0.201 0.000 0.886 97 D CB 0.552 41.254 40.800 -0.164 0.000 1.148 97 D HN 1.181 nan 8.370 nan 0.000 0.483 98 G N 3.591 112.350 108.800 -0.069 0.000 2.162 98 G HA2 -0.220 3.753 3.960 0.021 0.000 0.260 98 G HA3 -0.220 3.753 3.960 0.021 0.000 0.260 98 G C 0.342 175.357 174.900 0.193 0.000 0.976 98 G CA 0.175 45.264 45.100 -0.017 0.000 0.655 98 G HN 0.510 nan 8.290 nan 0.000 0.533 99 I N 1.421 122.062 120.570 0.118 0.000 2.342 99 I HA 0.338 4.520 4.170 0.021 0.000 0.291 99 I C -1.963 174.259 176.117 0.175 0.000 1.010 99 I CA -3.406 58.004 61.300 0.183 0.000 1.308 99 I CB 0.584 38.637 38.000 0.089 0.000 1.400 99 I HN -0.168 nan 8.210 nan 0.000 0.488 100 P HA 0.091 nan 4.420 nan 0.000 0.267 100 P C -0.275 176.913 177.300 -0.188 0.000 1.205 100 P CA -0.155 62.924 63.100 -0.036 0.000 0.765 100 P CB 0.392 32.044 31.700 -0.079 0.000 0.828 101 Q N 1.035 120.702 119.800 -0.223 0.000 2.361 101 Q HA 0.180 4.533 4.340 0.021 0.000 0.276 101 Q C -0.361 175.195 176.000 -0.740 0.000 1.022 101 Q CA 0.200 55.779 55.803 -0.373 0.000 0.898 101 Q CB 0.575 29.145 28.738 -0.279 0.000 1.246 101 Q HN 0.239 nan 8.270 nan 0.000 0.410 102 V N 3.206 122.733 119.914 -0.645 0.000 2.555 102 V HA 0.153 4.285 4.120 0.021 0.000 0.302 102 V C -0.788 175.070 176.094 -0.393 0.000 1.038 102 V CA -0.265 61.685 62.300 -0.583 0.000 0.887 102 V CB 1.246 32.873 31.823 -0.326 0.000 0.991 102 V HN 0.763 nan 8.190 nan 0.000 0.434 103 Y N 3.535 123.879 120.300 0.073 0.000 2.581 103 Y HA 0.434 4.997 4.550 0.021 0.000 0.271 103 Y C 0.090 176.162 175.900 0.288 0.000 1.100 103 Y CA -0.661 57.530 58.100 0.152 0.000 1.281 103 Y CB 0.442 38.946 38.460 0.073 0.000 1.237 103 Y HN 0.548 nan 8.280 nan 0.000 0.514 104 Y N -0.808 119.603 120.300 0.186 0.000 2.573 104 Y HA 0.398 4.960 4.550 0.021 0.000 0.328 104 Y C -2.163 173.712 175.900 -0.043 0.000 1.170 104 Y CA -2.149 56.027 58.100 0.126 0.000 1.078 104 Y CB 1.670 40.213 38.460 0.137 0.000 1.341 104 Y HN -0.164 nan 8.280 nan 0.000 0.459 105 F N 4.062 123.802 119.950 -0.351 0.000 2.536 105 F HA 0.843 5.383 4.527 0.021 0.000 0.322 105 F C -0.419 175.256 175.800 -0.209 0.000 1.144 105 F CA -0.106 57.606 58.000 -0.481 0.000 0.924 105 F CB 1.539 39.764 39.000 -1.292 0.000 1.181 105 F HN 0.603 nan 8.300 nan 0.000 0.438 106 G N 4.770 113.375 108.800 -0.324 0.000 2.550 106 G HA2 0.497 4.469 3.960 0.021 0.000 0.293 106 G HA3 0.497 4.469 3.960 0.021 0.000 0.293 106 G C -3.450 171.326 174.900 -0.207 0.000 1.402 106 G CA -1.290 43.773 45.100 -0.061 0.000 0.784 106 G HN 0.318 nan 8.290 nan 0.000 0.482 107 P HA 0.369 nan 4.420 nan 0.000 0.271 107 P C -0.606 176.668 177.300 -0.042 0.000 1.218 107 P CA -0.185 62.880 63.100 -0.058 0.000 0.780 107 P CB 1.594 33.290 31.700 -0.006 0.000 0.901 108 C N 3.419 122.710 119.300 -0.013 0.000 3.123 108 C HA 0.604 5.076 4.460 0.021 0.000 0.284 108 C C 1.262 176.317 174.990 0.108 0.000 1.076 108 C CA 0.999 60.030 59.018 0.021 0.000 1.416 108 C CB -1.147 26.582 27.740 -0.019 0.000 1.841 108 C HN 0.957 nan 8.230 nan 0.000 0.501 109 G N 5.293 114.128 108.800 0.059 0.000 2.620 109 G HA2 -0.298 3.674 3.960 0.021 0.000 0.315 109 G HA3 -0.298 3.674 3.960 0.021 0.000 0.315 109 G C 0.753 175.655 174.900 0.004 0.000 1.179 109 G CA 0.802 45.931 45.100 0.049 0.000 0.971 109 G HN 0.692 nan 8.290 nan 0.000 0.544 110 K N 0.623 120.988 120.400 -0.059 0.000 2.440 110 K HA 0.365 4.698 4.320 0.021 0.000 0.206 110 K C -0.455 175.951 176.600 -0.324 0.000 1.025 110 K CA -0.046 56.127 56.287 -0.190 0.000 1.135 110 K CB 0.409 32.762 32.500 -0.246 0.000 0.856 110 K HN 0.445 nan 8.250 nan 0.000 0.502 111 Y N 0.203 120.477 120.300 -0.042 0.000 2.587 111 Y HA 0.278 4.841 4.550 0.021 0.000 0.337 111 Y C 0.051 175.892 175.900 -0.097 0.000 1.065 111 Y CA -1.169 56.897 58.100 -0.058 0.000 1.126 111 Y CB 1.132 39.554 38.460 -0.064 0.000 1.279 111 Y HN -0.112 nan 8.280 nan 0.000 0.489 112 N N 0.316 119.050 118.700 0.057 0.000 2.443 112 N HA 0.709 5.461 4.740 0.021 0.000 0.295 112 N C -1.353 173.988 175.510 -0.283 0.000 1.076 112 N CA -0.613 52.331 53.050 -0.176 0.000 0.919 112 N CB 1.339 39.725 38.487 -0.167 0.000 1.176 112 N HN 0.686 nan 8.380 nan 0.000 0.487 113 A N 1.854 124.364 122.820 -0.516 0.000 2.365 113 A HA 0.684 5.017 4.320 0.021 0.000 0.318 113 A C -0.907 176.371 177.584 -0.510 0.000 1.091 113 A CA -0.596 51.209 52.037 -0.385 0.000 0.763 113 A CB 0.963 19.812 19.000 -0.251 0.000 1.248 113 A HN 0.711 nan 8.150 nan 0.000 0.442 114 M N 3.208 122.659 119.600 -0.250 0.000 2.259 114 M HA 0.597 5.089 4.480 0.021 0.000 0.304 114 M C -1.945 174.294 176.300 -0.102 0.000 1.019 114 M CA -0.528 54.707 55.300 -0.108 0.000 0.922 114 M CB 1.617 34.294 32.600 0.129 0.000 1.600 114 M HN 0.384 nan 8.290 nan 0.000 0.433 115 V N 6.717 126.560 119.914 -0.118 0.000 2.398 115 V HA 0.641 4.773 4.120 0.021 0.000 0.286 115 V C -0.220 175.774 176.094 -0.166 0.000 1.026 115 V CA -0.601 61.562 62.300 -0.228 0.000 0.868 115 V CB 1.118 32.577 31.823 -0.608 0.000 0.982 115 V HN 0.928 nan 8.190 nan 0.000 0.443 116 L N 1.138 122.258 121.223 -0.173 0.000 2.510 116 L HA 0.769 5.121 4.340 0.021 0.000 0.252 116 L C -0.277 176.510 176.870 -0.138 0.000 1.091 116 L CA -1.042 53.581 54.840 -0.361 0.000 0.888 116 L CB 2.008 43.831 42.059 -0.393 0.000 1.507 116 L HN 0.581 nan 8.230 nan 0.000 0.407 117 E N 1.042 121.102 120.200 -0.232 0.000 2.344 117 E HA 0.247 4.610 4.350 0.021 0.000 0.270 117 E C -1.095 175.499 176.600 -0.011 0.000 1.021 117 E CA -0.671 55.749 56.400 0.033 0.000 0.887 117 E CB 1.361 31.035 29.700 -0.044 0.000 0.997 117 E HN 0.541 nan 8.360 nan 0.000 0.429 118 L N 5.937 127.191 121.223 0.052 0.000 2.360 118 L HA 0.291 4.643 4.340 0.021 0.000 0.276 118 L C -1.093 175.759 176.870 -0.029 0.000 1.121 118 L CA 0.284 55.135 54.840 0.018 0.000 0.845 118 L CB 0.443 42.541 42.059 0.066 0.000 1.143 118 L HN 0.618 nan 8.230 nan 0.000 0.452 119 L N 3.827 125.013 121.223 -0.061 0.000 2.299 119 L HA 0.761 5.114 4.340 0.021 0.000 0.268 119 L C 0.936 177.781 176.870 -0.041 0.000 1.012 119 L CA -0.583 54.198 54.840 -0.097 0.000 0.816 119 L CB 1.359 43.321 42.059 -0.161 0.000 1.355 119 L HN 0.703 nan 8.230 nan 0.000 0.457 120 G N -0.579 108.208 108.800 -0.022 0.000 2.714 120 G HA2 0.473 4.446 3.960 0.021 0.000 0.197 120 G HA3 0.473 4.446 3.960 0.021 0.000 0.197 120 G C -2.624 172.256 174.900 -0.034 0.000 1.449 120 G CA -0.779 44.310 45.100 -0.017 0.000 1.065 120 G HN 0.353 nan 8.290 nan 0.000 0.575 121 P HA 0.209 nan 4.420 nan 0.000 0.272 121 P C 0.141 177.382 177.300 -0.099 0.000 1.223 121 P CA -0.351 62.695 63.100 -0.090 0.000 0.784 121 P CB 1.091 32.706 31.700 -0.142 0.000 0.923 122 S N 1.497 117.162 115.700 -0.058 0.000 2.632 122 S HA 0.191 4.674 4.470 0.021 0.000 0.267 122 S C 1.446 176.008 174.600 -0.064 0.000 1.276 122 S CA -0.599 57.592 58.200 -0.017 0.000 0.998 122 S CB -0.062 63.160 63.200 0.036 0.000 0.953 122 S HN 0.335 nan 8.310 nan 0.000 0.547 123 L N 0.283 121.518 121.223 0.020 0.000 2.127 123 L HA -0.102 4.250 4.340 0.021 0.000 0.211 123 L C 2.846 179.835 176.870 0.199 0.000 1.089 123 L CA 1.870 56.725 54.840 0.024 0.000 0.757 123 L CB -0.681 41.523 42.059 0.241 0.000 0.899 123 L HN 0.832 nan 8.230 nan 0.000 0.434 124 E N 0.458 120.812 120.200 0.257 0.000 2.072 124 E HA -0.199 4.164 4.350 0.021 0.000 0.191 124 E C 1.705 178.444 176.600 0.232 0.000 0.985 124 E CA 1.327 57.926 56.400 0.333 0.000 0.801 124 E CB 0.020 29.884 29.700 0.273 0.000 0.750 124 E HN 0.348 nan 8.360 nan 0.000 0.452 125 D N 0.036 120.499 120.400 0.104 0.000 2.097 125 D HA -0.137 4.515 4.640 0.021 0.000 0.195 125 D C 2.067 178.375 176.300 0.013 0.000 0.989 125 D CA 1.000 55.024 54.000 0.040 0.000 0.827 125 D CB -0.202 40.589 40.800 -0.016 0.000 0.966 125 D HN 0.271 nan 8.370 nan 0.000 0.456 126 L N -0.162 121.024 121.223 -0.062 0.000 2.056 126 L HA -0.121 4.231 4.340 0.021 0.000 0.207 126 L C 2.388 179.387 176.870 0.215 0.000 1.078 126 L CA 0.460 55.231 54.840 -0.114 0.000 0.749 126 L CB -0.391 41.228 42.059 -0.734 0.000 0.901 126 L HN -0.072 nan 8.230 nan 0.000 0.433 127 F N 1.636 121.616 119.950 0.049 0.000 2.091 127 F HA -0.308 4.231 4.527 0.020 0.000 0.299 127 F C 2.242 177.962 175.800 -0.133 0.000 1.103 127 F CA 1.815 59.665 58.000 -0.250 0.000 1.228 127 F CB -0.402 38.466 39.000 -0.220 0.000 0.984 127 F HN 0.162 nan 8.300 nan 0.000 0.477 128 D N 0.221 120.587 120.400 -0.058 0.000 2.144 128 D HA -0.164 4.488 4.640 0.021 0.000 0.199 128 D C 2.457 178.702 176.300 -0.091 0.000 0.984 128 D CA 1.392 55.319 54.000 -0.122 0.000 0.834 128 D CB -0.477 40.316 40.800 -0.011 0.000 0.955 128 D HN 0.334 nan 8.370 nan 0.000 0.465 129 L N -0.021 121.197 121.223 -0.008 0.000 2.275 129 L HA -0.080 4.273 4.340 0.021 0.000 0.215 129 L C 1.615 178.517 176.870 0.053 0.000 1.119 129 L CA 0.470 55.330 54.840 0.033 0.000 0.790 129 L CB -0.038 42.065 42.059 0.074 0.000 0.919 129 L HN 0.053 nan 8.230 nan 0.000 0.443 130 C N 0.385 119.723 119.300 0.064 0.000 2.435 130 C HA 0.141 4.614 4.460 0.021 0.000 0.326 130 C C 0.433 175.360 174.990 -0.105 0.000 1.328 130 C CA -0.803 58.268 59.018 0.088 0.000 1.741 130 C CB -1.600 26.367 27.740 0.378 0.000 1.998 130 C HN 0.516 nan 8.230 nan 0.000 0.585 131 D N 1.227 121.519 120.400 -0.180 0.000 2.800 131 D HA -0.190 4.462 4.640 0.021 0.000 0.232 131 D C 0.563 176.608 176.300 -0.424 0.000 1.137 131 D CA 0.722 54.585 54.000 -0.229 0.000 0.718 131 D CB -1.159 39.567 40.800 -0.123 0.000 1.084 131 D HN 0.659 nan 8.370 nan 0.000 0.432 132 R N -1.835 118.164 120.500 -0.835 0.000 3.405 132 R HA -0.231 4.122 4.340 0.021 0.000 0.258 132 R C 0.178 175.838 176.300 -1.066 0.000 1.030 132 R CA 1.563 56.669 56.100 -1.657 0.000 0.691 132 R CB -2.517 27.244 30.300 -0.898 0.000 1.093 132 R HN 0.570 nan 8.270 nan 0.000 0.448 133 T N -3.536 110.638 114.554 -0.632 0.000 2.894 133 T HA 0.742 5.104 4.350 0.021 0.000 0.309 133 T C -0.777 173.957 174.700 0.057 0.000 1.208 133 T CA -0.932 61.127 62.100 -0.070 0.000 1.016 133 T CB 1.892 70.763 68.868 0.005 0.000 1.192 133 T HN 0.041 nan 8.240 nan 0.000 0.491 134 F N 1.762 121.863 119.950 0.252 0.000 2.532 134 F HA 0.648 5.187 4.527 0.020 0.000 0.321 134 F C 1.099 176.921 175.800 0.037 0.000 1.089 134 F CA -1.375 56.693 58.000 0.112 0.000 0.926 134 F CB 2.061 41.096 39.000 0.059 0.000 1.168 134 F HN 0.943 nan 8.300 nan 0.000 0.459 135 S N 2.195 117.997 115.700 0.170 0.000 2.550 135 S HA -0.012 4.470 4.470 0.021 0.000 0.285 135 S C 1.191 175.784 174.600 -0.012 0.000 1.326 135 S CA -0.580 57.641 58.200 0.035 0.000 1.037 135 S CB 0.423 63.562 63.200 -0.101 0.000 0.838 135 S HN 0.699 nan 8.310 nan 0.000 0.519 136 L N 1.731 122.958 121.223 0.007 0.000 2.042 136 L HA -0.094 4.259 4.340 0.021 0.000 0.210 136 L C 2.553 179.293 176.870 -0.217 0.000 1.076 136 L CA 2.224 57.058 54.840 -0.010 0.000 0.749 136 L CB -0.996 41.193 42.059 0.216 0.000 0.893 136 L HN 0.979 nan 8.230 nan 0.000 0.432 137 K N -1.473 118.589 120.400 -0.564 0.000 2.032 137 K HA -0.203 4.129 4.320 0.021 0.000 0.209 137 K C 1.947 178.274 176.600 -0.455 0.000 1.048 137 K CA 2.086 57.884 56.287 -0.815 0.000 0.927 137 K CB -0.316 31.417 32.500 -1.278 0.000 0.712 137 K HN 0.382 nan 8.250 nan 0.000 0.441 138 T N 0.625 114.932 114.554 -0.411 0.000 2.720 138 T HA -0.128 4.234 4.350 0.021 0.000 0.268 138 T C 1.808 176.320 174.700 -0.313 0.000 1.037 138 T CA 1.547 63.411 62.100 -0.393 0.000 1.144 138 T CB -0.122 68.406 68.868 -0.567 0.000 0.864 138 T HN 0.033 nan 8.240 nan 0.000 0.444 139 V N 1.218 120.991 119.914 -0.236 0.000 2.358 139 V HA -0.063 4.069 4.120 0.021 0.000 0.246 139 V C 2.450 178.305 176.094 -0.399 0.000 1.047 139 V CA 1.320 63.497 62.300 -0.205 0.000 1.035 139 V CB -0.562 31.197 31.823 -0.106 0.000 0.658 139 V HN 0.443 nan 8.190 nan 0.000 0.452 140 L N -1.197 119.818 121.223 -0.347 0.000 2.083 140 L HA -0.205 4.148 4.340 0.021 0.000 0.209 140 L C 2.519 179.218 176.870 -0.285 0.000 1.083 140 L CA 1.668 56.316 54.840 -0.319 0.000 0.752 140 L CB -0.427 41.658 42.059 0.043 0.000 0.899 140 L HN 0.321 nan 8.230 nan 0.000 0.433 141 M N -0.655 118.736 119.600 -0.349 0.000 2.132 141 M HA -0.186 4.307 4.480 0.021 0.000 0.263 141 M C 2.312 178.544 176.300 -0.114 0.000 1.065 141 M CA 1.677 56.660 55.300 -0.529 0.000 1.122 141 M CB -0.268 31.746 32.600 -0.976 0.000 1.365 141 M HN 0.195 nan 8.290 nan 0.000 0.411 142 I N 0.270 120.776 120.570 -0.108 0.000 2.163 142 I HA -0.294 3.889 4.170 0.021 0.000 0.243 142 I C 2.715 178.731 176.117 -0.168 0.000 1.085 142 I CA 1.517 62.770 61.300 -0.077 0.000 1.347 142 I CB -0.715 37.232 38.000 -0.088 0.000 1.044 142 I HN 0.264 nan 8.210 nan 0.000 0.408 143 A N 1.048 123.580 122.820 -0.479 0.000 1.873 143 A HA -0.147 4.185 4.320 0.021 0.000 0.215 143 A C 2.287 179.799 177.584 -0.120 0.000 1.186 143 A CA 1.359 52.943 52.037 -0.754 0.000 0.616 143 A CB -0.770 17.355 19.000 -1.457 0.000 0.823 143 A HN 0.348 nan 8.150 nan 0.000 0.442 144 I N -0.522 120.024 120.570 -0.039 0.000 2.127 144 I HA -0.352 3.830 4.170 0.021 0.000 0.241 144 I C 2.860 179.009 176.117 0.054 0.000 1.075 144 I CA 1.784 63.123 61.300 0.065 0.000 1.334 144 I CB -0.458 37.586 38.000 0.074 0.000 1.040 144 I HN 0.430 nan 8.210 nan 0.000 0.405 145 Q N 0.212 120.051 119.800 0.065 0.000 2.061 145 Q HA -0.194 4.159 4.340 0.021 0.000 0.204 145 Q C 2.291 178.315 176.000 0.040 0.000 0.984 145 Q CA 1.498 57.338 55.803 0.062 0.000 0.846 145 Q CB -0.089 28.724 28.738 0.124 0.000 0.902 145 Q HN 0.540 nan 8.270 nan 0.000 0.421 146 L N -0.187 121.057 121.223 0.035 0.000 2.446 146 L HA -0.014 4.339 4.340 0.021 0.000 0.219 146 L C 2.015 178.940 176.870 0.091 0.000 1.116 146 L CA 0.116 54.956 54.840 0.000 0.000 0.844 146 L CB -0.025 41.953 42.059 -0.136 0.000 0.970 146 L HN 0.253 nan 8.230 nan 0.000 0.457 147 I N -0.779 119.898 120.570 0.178 0.000 2.252 147 I HA -0.233 3.949 4.170 0.021 0.000 0.245 147 I C 2.517 178.708 176.117 0.123 0.000 1.102 147 I CA 1.009 62.453 61.300 0.240 0.000 1.385 147 I CB -0.107 38.080 38.000 0.312 0.000 1.064 147 I HN 0.140 nan 8.210 nan 0.000 0.414 148 S N 0.379 116.117 115.700 0.064 0.000 2.368 148 S HA -0.202 4.281 4.470 0.021 0.000 0.225 148 S C 2.043 176.636 174.600 -0.011 0.000 1.030 148 S CA 1.205 59.404 58.200 -0.001 0.000 0.999 148 S CB -0.295 62.901 63.200 -0.006 0.000 0.844 148 S HN 0.263 nan 8.310 nan 0.000 0.459 149 R N 1.054 121.559 120.500 0.009 0.000 2.083 149 R HA 0.017 4.369 4.340 0.021 0.000 0.237 149 R C 2.248 178.556 176.300 0.013 0.000 1.137 149 R CA 1.504 57.622 56.100 0.029 0.000 0.951 149 R CB -0.602 29.728 30.300 0.049 0.000 0.851 149 R HN 0.287 nan 8.270 nan 0.000 0.434 150 M N 0.613 120.177 119.600 -0.059 0.000 2.086 150 M HA -0.105 4.387 4.480 0.021 0.000 0.261 150 M C 1.923 177.926 176.300 -0.495 0.000 1.067 150 M CA 1.803 56.957 55.300 -0.243 0.000 1.116 150 M CB -0.478 32.064 32.600 -0.098 0.000 1.348 150 M HN 0.275 nan 8.290 nan 0.000 0.407 151 E N -1.472 118.464 120.200 -0.441 0.000 2.086 151 E HA -0.308 4.054 4.350 0.021 0.000 0.200 151 E C 2.066 178.459 176.600 -0.345 0.000 1.012 151 E CA 1.935 57.847 56.400 -0.814 0.000 0.812 151 E CB -0.436 28.729 29.700 -0.893 0.000 0.743 151 E HN 0.638 nan 8.360 nan 0.000 0.453 152 Y N 0.638 120.788 120.300 -0.249 0.000 2.114 152 Y HA -0.251 4.312 4.550 0.020 0.000 0.284 152 Y C 2.172 178.034 175.900 -0.063 0.000 1.143 152 Y CA 1.783 59.810 58.100 -0.120 0.000 1.135 152 Y CB -0.411 38.005 38.460 -0.073 0.000 0.980 152 Y HN -0.088 nan 8.280 nan 0.000 0.499 153 V N 0.455 120.396 119.914 0.045 0.000 2.324 153 V HA -0.411 3.721 4.120 0.021 0.000 0.250 153 V C 2.083 178.223 176.094 0.076 0.000 1.060 153 V CA 2.598 64.927 62.300 0.048 0.000 1.042 153 V CB -0.955 30.955 31.823 0.145 0.000 0.650 153 V HN 0.584 nan 8.190 nan 0.000 0.450 154 H N -0.033 119.053 119.070 0.027 0.000 2.457 154 H HA -0.092 4.476 4.556 0.020 0.000 0.294 154 H C 2.455 177.852 175.328 0.116 0.000 1.064 154 H CA 1.091 57.206 56.048 0.110 0.000 1.330 154 H CB 0.034 29.837 29.762 0.068 0.000 1.395 154 H HN 0.599 nan 8.280 nan 0.000 0.541 155 S N 0.673 116.396 115.700 0.037 0.000 2.447 155 S HA -0.067 4.415 4.470 0.021 0.000 0.233 155 S C 1.565 176.086 174.600 -0.132 0.000 1.006 155 S CA 0.709 58.870 58.200 -0.066 0.000 0.957 155 S CB 0.097 63.186 63.200 -0.184 0.000 0.773 155 S HN 0.154 nan 8.310 nan 0.000 0.507 156 K N 1.481 121.772 120.400 -0.182 0.000 2.469 156 K HA 0.251 4.584 4.320 0.021 0.000 0.201 156 K C -0.078 176.476 176.600 -0.076 0.000 1.028 156 K CA -0.075 56.108 56.287 -0.173 0.000 1.170 156 K CB -0.480 31.873 32.500 -0.245 0.000 0.874 156 K HN 0.360 nan 8.250 nan 0.000 0.507 157 N N 0.204 118.884 118.700 -0.034 0.000 2.800 157 N HA -0.193 4.560 4.740 0.021 0.000 0.250 157 N C -0.710 174.762 175.510 -0.064 0.000 1.078 157 N CA 0.730 53.647 53.050 -0.222 0.000 0.804 157 N CB -1.548 36.772 38.487 -0.279 0.000 1.135 157 N HN 0.253 nan 8.380 nan 0.000 0.565 158 L N 0.846 122.202 121.223 0.222 0.000 2.334 158 L HA 0.635 4.987 4.340 0.021 0.000 0.273 158 L C 0.890 178.003 176.870 0.404 0.000 1.013 158 L CA -1.121 53.862 54.840 0.238 0.000 0.816 158 L CB 1.548 43.652 42.059 0.074 0.000 1.278 158 L HN 0.080 nan 8.230 nan 0.000 0.431 159 I N -1.723 118.996 120.570 0.248 0.000 2.607 159 I HA 0.295 4.477 4.170 0.021 0.000 0.305 159 I C -0.058 176.143 176.117 0.141 0.000 0.995 159 I CA -0.597 60.797 61.300 0.158 0.000 1.148 159 I CB 1.609 39.577 38.000 -0.054 0.000 1.323 159 I HN 0.564 nan 8.210 nan 0.000 0.461 160 Y N 3.875 124.203 120.300 0.047 0.000 2.266 160 Y HA 0.232 4.794 4.550 0.020 0.000 0.294 160 Y C 1.438 177.269 175.900 -0.115 0.000 1.127 160 Y CA 0.818 58.887 58.100 -0.052 0.000 1.140 160 Y CB 0.226 38.664 38.460 -0.036 0.000 1.071 160 Y HN 0.736 nan 8.280 nan 0.000 0.525 161 R N -0.084 120.280 120.500 -0.227 0.000 3.989 161 R HA -0.230 4.123 4.340 0.021 0.000 0.377 161 R C -0.611 175.453 176.300 -0.394 0.000 1.158 161 R CA 1.102 57.048 56.100 -0.255 0.000 1.035 161 R CB -2.171 28.009 30.300 -0.200 0.000 1.557 161 R HN 0.372 nan 8.270 nan 0.000 0.551 162 D N 0.153 120.123 120.400 -0.718 0.000 2.865 162 D HA 0.156 4.808 4.640 0.021 0.000 0.347 162 D C -0.494 175.644 176.300 -0.270 0.000 1.498 162 D CA -0.177 53.481 54.000 -0.571 0.000 0.787 162 D CB 0.776 41.141 40.800 -0.726 0.000 1.190 162 D HN -0.015 nan 8.370 nan 0.000 0.445 163 V N 2.302 122.247 119.914 0.051 0.000 2.540 163 V HA 0.190 4.322 4.120 0.021 0.000 0.297 163 V C 0.326 176.458 176.094 0.064 0.000 1.024 163 V CA 0.696 63.157 62.300 0.267 0.000 1.105 163 V CB 0.269 32.251 31.823 0.265 0.000 0.938 163 V HN 0.405 nan 8.190 nan 0.000 0.482 164 K N 4.037 124.443 120.400 0.009 0.000 2.712 164 K HA 0.299 4.632 4.320 0.021 0.000 0.274 164 K C -3.023 173.545 176.600 -0.052 0.000 1.025 164 K CA -1.216 54.930 56.287 -0.235 0.000 0.904 164 K CB 1.222 33.703 32.500 -0.032 0.000 1.392 164 K HN 0.145 nan 8.250 nan 0.000 0.392 165 P HA -0.197 nan 4.420 nan 0.000 0.217 165 P C 0.327 177.764 177.300 0.228 0.000 1.148 165 P CA 1.391 64.659 63.100 0.279 0.000 0.828 165 P CB 0.160 32.053 31.700 0.322 0.000 0.783 166 E N -1.078 119.180 120.200 0.096 0.000 2.265 166 E HA -0.112 4.251 4.350 0.021 0.000 0.196 166 E C 1.187 177.768 176.600 -0.033 0.000 0.996 166 E CA 0.763 57.192 56.400 0.048 0.000 0.832 166 E CB -0.647 29.076 29.700 0.038 0.000 0.756 166 E HN 0.240 nan 8.360 nan 0.000 0.491 167 N N -0.524 118.075 118.700 -0.169 0.000 2.230 167 N HA 0.077 4.829 4.740 0.021 0.000 0.202 167 N C -0.999 174.146 175.510 -0.609 0.000 1.119 167 N CA 0.151 52.978 53.050 -0.372 0.000 0.851 167 N CB 0.439 38.647 38.487 -0.466 0.000 0.990 167 N HN 0.010 nan 8.380 nan 0.000 0.497 168 F N 0.761 120.746 119.950 0.059 0.000 2.403 168 F HA 0.435 4.975 4.527 0.021 0.000 0.355 168 F C -0.339 175.490 175.800 0.050 0.000 1.119 168 F CA -0.862 57.177 58.000 0.064 0.000 1.007 168 F CB 1.031 40.081 39.000 0.083 0.000 1.194 168 F HN -0.295 nan 8.300 nan 0.000 0.443 169 L N 4.508 125.858 121.223 0.212 0.000 2.346 169 L HA 0.594 4.946 4.340 0.021 0.000 0.274 169 L C 0.145 177.154 176.870 0.232 0.000 1.007 169 L CA -0.957 53.963 54.840 0.133 0.000 0.818 169 L CB 1.653 43.757 42.059 0.075 0.000 1.284 169 L HN 0.498 nan 8.230 nan 0.000 0.424 170 I N -0.904 119.733 120.570 0.112 0.000 2.945 170 I HA 0.691 4.873 4.170 0.021 0.000 0.292 170 I C 0.996 177.276 176.117 0.271 0.000 1.093 170 I CA -0.302 61.112 61.300 0.191 0.000 1.336 170 I CB 0.510 38.546 38.000 0.060 0.000 1.435 170 I HN 0.583 nan 8.210 nan 0.000 0.593 171 G N 2.592 111.618 108.800 0.377 0.000 2.583 171 G HA2 0.271 4.244 3.960 0.021 0.000 0.275 171 G HA3 0.271 4.244 3.960 0.021 0.000 0.275 171 G C -0.137 174.827 174.900 0.106 0.000 1.342 171 G CA -0.844 44.394 45.100 0.231 0.000 1.030 171 G HN 0.736 nan 8.290 nan 0.000 0.520 172 R N 0.443 120.985 120.500 0.070 0.000 2.539 172 R HA 0.176 4.528 4.340 0.021 0.000 0.275 172 R C -1.166 175.174 176.300 0.068 0.000 1.077 172 R CA -1.367 54.765 56.100 0.053 0.000 1.097 172 R CB 1.059 31.387 30.300 0.047 0.000 1.018 172 R HN 0.262 nan 8.270 nan 0.000 0.483 173 P HA -0.208 nan 4.420 nan 0.000 0.219 173 P C 0.617 177.957 177.300 0.067 0.000 1.145 173 P CA 1.625 64.764 63.100 0.065 0.000 0.813 173 P CB 0.289 32.017 31.700 0.047 0.000 0.771 174 G N -2.730 106.106 108.800 0.061 0.000 2.801 174 G HA2 -0.008 3.964 3.960 0.021 0.000 0.213 174 G HA3 -0.008 3.964 3.960 0.021 0.000 0.213 174 G C 0.606 175.538 174.900 0.052 0.000 1.052 174 G CA -0.144 44.989 45.100 0.054 0.000 0.868 174 G HN 0.231 nan 8.290 nan 0.000 0.589 175 N N 0.561 119.297 118.700 0.059 0.000 2.267 175 N HA 0.156 4.908 4.740 0.021 0.000 0.226 175 N C 1.732 177.271 175.510 0.049 0.000 1.314 175 N CA 0.678 53.763 53.050 0.058 0.000 0.887 175 N CB 0.614 39.143 38.487 0.070 0.000 1.120 175 N HN 0.142 nan 8.380 nan 0.000 0.440 176 K N 0.069 120.494 120.400 0.042 0.000 2.519 176 K HA -0.094 4.238 4.320 0.021 0.000 0.196 176 K C 1.511 178.121 176.600 0.016 0.000 1.041 176 K CA 1.900 58.200 56.287 0.022 0.000 0.954 176 K CB -1.050 31.462 32.500 0.021 0.000 0.774 176 K HN 0.809 nan 8.250 nan 0.000 0.480 177 T N -2.577 112.013 114.554 0.060 0.000 3.145 177 T HA 0.003 4.365 4.350 0.021 0.000 0.281 177 T C 1.621 176.411 174.700 0.150 0.000 1.003 177 T CA 0.304 62.465 62.100 0.102 0.000 0.901 177 T CB 0.327 69.325 68.868 0.216 0.000 1.112 177 T HN 0.500 nan 8.240 nan 0.000 0.535 178 Q N 1.948 121.817 119.800 0.114 0.000 2.170 178 Q HA -0.241 4.111 4.340 0.021 0.000 0.203 178 Q C 1.989 178.112 176.000 0.205 0.000 0.976 178 Q CA 1.589 57.486 55.803 0.157 0.000 0.858 178 Q CB -0.437 28.383 28.738 0.136 0.000 0.907 178 Q HN 0.742 nan 8.270 nan 0.000 0.433 179 Q N 1.006 120.872 119.800 0.109 0.000 2.230 179 Q HA 0.030 4.382 4.340 0.021 0.000 0.202 179 Q C 0.588 176.732 176.000 0.240 0.000 0.963 179 Q CA 0.560 56.454 55.803 0.151 0.000 0.866 179 Q CB -0.474 27.976 28.738 -0.480 0.000 0.931 179 Q HN 0.215 nan 8.270 nan 0.000 0.452 180 V N 3.583 123.521 119.914 0.040 0.000 2.572 180 V HA 0.062 4.194 4.120 0.021 0.000 0.291 180 V C 0.474 176.483 176.094 -0.142 0.000 1.039 180 V CA -0.349 61.912 62.300 -0.064 0.000 1.055 180 V CB 0.764 32.417 31.823 -0.282 0.000 0.969 180 V HN 0.217 nan 8.190 nan 0.000 0.482 181 I N 5.145 125.698 120.570 -0.028 0.000 2.325 181 I HA 0.353 4.535 4.170 0.021 0.000 0.291 181 I C 0.140 176.219 176.117 -0.063 0.000 1.019 181 I CA -0.215 61.097 61.300 0.021 0.000 1.302 181 I CB 0.280 38.336 38.000 0.093 0.000 1.401 181 I HN 0.638 nan 8.210 nan 0.000 0.485 182 H N 5.414 124.590 119.070 0.177 0.000 2.479 182 H HA 0.545 5.113 4.556 0.021 0.000 0.335 182 H C -0.164 175.306 175.328 0.237 0.000 1.142 182 H CA -0.574 55.578 56.048 0.174 0.000 1.234 182 H CB 2.441 32.280 29.762 0.127 0.000 1.503 182 H HN 0.565 nan 8.280 nan 0.000 0.510 183 I N 4.446 125.217 120.570 0.334 0.000 2.359 183 I HA 0.357 4.539 4.170 0.021 0.000 0.294 183 I C -0.644 175.560 176.117 0.145 0.000 0.987 183 I CA -0.580 60.792 61.300 0.119 0.000 1.225 183 I CB 0.287 38.305 38.000 0.031 0.000 1.366 183 I HN 0.626 nan 8.210 nan 0.000 0.466 184 I N 3.694 124.238 120.570 -0.044 0.000 3.206 184 I HA 0.616 4.798 4.170 0.021 0.000 0.313 184 I C -0.906 175.195 176.117 -0.026 0.000 1.103 184 I CA -0.716 60.675 61.300 0.153 0.000 0.985 184 I CB 1.765 39.852 38.000 0.144 0.000 1.240 184 I HN 0.595 nan 8.210 nan 0.000 0.464 185 D N 1.312 121.804 120.400 0.154 0.000 3.830 185 D HA -0.202 4.450 4.640 0.021 0.000 0.247 185 D C -0.711 175.523 176.300 -0.110 0.000 1.073 185 D CA 0.644 54.678 54.000 0.056 0.000 1.116 185 D CB -0.774 40.013 40.800 -0.022 0.000 0.909 185 D HN 0.605 nan 8.370 nan 0.000 0.418 186 F N 0.702 120.631 119.950 -0.036 0.000 2.645 186 F HA 0.384 4.924 4.527 0.021 0.000 0.300 186 F C 2.174 177.982 175.800 0.014 0.000 1.115 186 F CA 0.405 58.355 58.000 -0.083 0.000 1.355 186 F CB 0.158 38.983 39.000 -0.291 0.000 1.026 186 F HN 0.398 nan 8.300 nan 0.000 0.536 187 A N -0.214 122.686 122.820 0.133 0.000 2.019 187 A HA -0.080 4.253 4.320 0.021 0.000 0.219 187 A C 1.858 179.506 177.584 0.108 0.000 1.164 187 A CA 1.301 53.440 52.037 0.169 0.000 0.644 187 A CB -0.493 18.573 19.000 0.110 0.000 0.805 187 A HN 0.454 nan 8.150 nan 0.000 0.449 188 L N -0.828 120.355 121.223 -0.066 0.000 2.700 188 L HA 0.305 4.657 4.340 0.021 0.000 0.234 188 L C 1.117 177.863 176.870 -0.206 0.000 1.156 188 L CA -0.249 54.515 54.840 -0.127 0.000 0.946 188 L CB -0.081 41.850 42.059 -0.213 0.000 1.216 188 L HN 0.365 nan 8.230 nan 0.000 0.493 189 A N 0.908 123.548 122.820 -0.300 0.000 2.296 189 A HA 0.461 4.793 4.320 0.021 0.000 0.264 189 A C -0.015 177.272 177.584 -0.495 0.000 1.097 189 A CA 0.022 51.755 52.037 -0.507 0.000 0.811 189 A CB 0.696 19.251 19.000 -0.741 0.000 1.072 189 A HN 0.214 nan 8.150 nan 0.000 0.495 190 K N 0.010 120.203 120.400 -0.346 0.000 2.523 190 K HA 0.307 4.640 4.320 0.021 0.000 0.257 190 K C -1.085 175.509 176.600 -0.009 0.000 0.932 190 K CA -0.394 55.848 56.287 -0.075 0.000 0.812 190 K CB 1.646 34.149 32.500 0.004 0.000 1.326 190 K HN 0.753 nan 8.250 nan 0.000 0.433 191 E N 3.453 123.708 120.200 0.091 0.000 2.220 191 E HA -0.000 4.362 4.350 0.021 0.000 0.272 191 E C -0.075 176.513 176.600 -0.020 0.000 1.099 191 E CA -0.132 56.290 56.400 0.037 0.000 0.907 191 E CB 0.277 30.012 29.700 0.057 0.000 1.022 191 E HN 0.571 nan 8.360 nan 0.000 0.428 192 Y N 4.277 124.497 120.300 -0.134 0.000 2.482 192 Y HA 0.306 4.869 4.550 0.022 0.000 0.270 192 Y C -0.072 175.623 175.900 -0.342 0.000 1.152 192 Y CA -0.470 57.466 58.100 -0.274 0.000 1.292 192 Y CB 0.492 38.705 38.460 -0.413 0.000 1.070 192 Y HN 0.198 nan 8.280 nan 0.000 0.528 193 I N 2.444 122.572 120.570 -0.737 0.000 2.362 193 I HA 0.156 4.339 4.170 0.021 0.000 0.289 193 I C -0.778 175.204 176.117 -0.225 0.000 0.994 193 I CA -1.201 59.815 61.300 -0.474 0.000 1.158 193 I CB 1.106 38.798 38.000 -0.512 0.000 1.315 193 I HN 0.148 nan 8.210 nan 0.000 0.451 194 D N 9.461 129.795 120.400 -0.110 0.000 2.401 194 D HA 0.122 4.774 4.640 0.021 0.000 0.254 194 D C -1.249 175.016 176.300 -0.058 0.000 1.192 194 D CA -0.922 53.046 54.000 -0.053 0.000 0.885 194 D CB 1.360 42.156 40.800 -0.007 0.000 1.147 194 D HN 0.285 nan 8.370 nan 0.000 0.478 195 P HA -0.212 nan 4.420 nan 0.000 0.215 195 P C 0.911 178.190 177.300 -0.035 0.000 1.157 195 P CA 1.128 64.198 63.100 -0.049 0.000 0.874 195 P CB 0.293 31.968 31.700 -0.042 0.000 0.790 196 E N -0.364 119.822 120.200 -0.024 0.000 2.006 196 E HA -0.111 4.251 4.350 0.021 0.000 0.192 196 E C 2.202 178.794 176.600 -0.013 0.000 0.993 196 E CA 2.151 58.541 56.400 -0.016 0.000 0.808 196 E CB -1.391 28.303 29.700 -0.010 0.000 0.764 196 E HN 0.365 nan 8.360 nan 0.000 0.449 197 T N -1.434 113.116 114.554 -0.007 0.000 2.962 197 T HA -0.065 4.297 4.350 0.021 0.000 0.270 197 T C 1.357 176.055 174.700 -0.003 0.000 1.088 197 T CA 2.406 64.507 62.100 0.001 0.000 1.127 197 T CB -0.470 68.407 68.868 0.014 0.000 0.883 197 T HN 0.305 nan 8.240 nan 0.000 0.493 198 K N 0.152 120.542 120.400 -0.018 0.000 3.088 198 K HA -0.213 4.120 4.320 0.021 0.000 0.273 198 K C 0.141 176.736 176.600 -0.009 0.000 1.111 198 K CA 1.894 58.165 56.287 -0.028 0.000 0.803 198 K CB -2.846 29.641 32.500 -0.022 0.000 1.226 198 K HN 0.787 nan 8.250 nan 0.000 0.485 199 K N 0.455 120.864 120.400 0.014 0.000 2.123 199 K HA 0.374 4.707 4.320 0.021 0.000 0.259 199 K C 0.139 176.802 176.600 0.104 0.000 0.960 199 K CA -1.002 55.328 56.287 0.071 0.000 0.872 199 K CB 0.925 33.477 32.500 0.087 0.000 1.079 199 K HN 0.472 nan 8.250 nan 0.000 0.440 200 H N 3.507 122.640 119.070 0.104 0.000 3.038 200 H HA -0.048 4.520 4.556 0.021 0.000 0.338 200 H C 0.193 175.667 175.328 0.244 0.000 1.041 200 H CA 0.346 56.509 56.048 0.191 0.000 1.394 200 H CB 0.382 30.361 29.762 0.362 0.000 1.357 200 H HN 0.522 nan 8.280 nan 0.000 0.600 201 I N 3.518 124.250 120.570 0.270 0.000 2.813 201 I HA 0.148 4.330 4.170 0.021 0.000 0.287 201 I C -2.208 174.274 176.117 0.609 0.000 1.196 201 I CA -1.721 59.781 61.300 0.335 0.000 1.421 201 I CB 0.275 38.402 38.000 0.212 0.000 1.365 201 I HN 0.359 nan 8.210 nan 0.000 0.591 202 P HA 0.000 nan 4.420 nan 0.000 0.272 202 P C -1.037 176.395 177.300 0.220 0.000 1.230 202 P CA 0.047 63.395 63.100 0.413 0.000 0.788 202 P CB 0.400 32.232 31.700 0.220 0.000 0.949 203 Y N 3.101 123.317 120.300 -0.140 0.000 2.411 203 Y HA 0.214 4.777 4.550 0.021 0.000 0.333 203 Y C 0.833 176.495 175.900 -0.396 0.000 1.186 203 Y CA 0.450 58.042 58.100 -0.847 0.000 1.381 203 Y CB 0.518 38.469 38.460 -0.849 0.000 1.273 203 Y HN 0.477 nan 8.280 nan 0.000 0.546 204 R N 3.251 122.981 120.500 -1.284 0.000 2.747 204 R HA 0.596 4.948 4.340 0.021 0.000 0.272 204 R C -1.406 174.258 176.300 -1.061 0.000 1.032 204 R CA -1.102 54.434 56.100 -0.940 0.000 0.896 204 R CB 1.693 31.765 30.300 -0.380 0.000 1.253 204 R HN 0.619 nan 8.270 nan 0.000 0.461 205 E N -0.445 119.284 120.200 -0.785 0.000 2.538 205 E HA 0.284 4.647 4.350 0.021 0.000 0.232 205 E C -0.928 175.265 176.600 -0.679 0.000 0.830 205 E CA -1.101 54.839 56.400 -0.766 0.000 0.916 205 E CB 0.736 29.940 29.700 -0.827 0.000 1.567 205 E HN 0.864 nan 8.360 nan 0.000 0.389 206 H N -0.680 118.310 119.070 -0.133 0.000 2.690 206 H HA -0.133 4.435 4.556 0.021 0.000 0.309 206 H C -0.775 174.490 175.328 -0.104 0.000 1.138 206 H CA 0.521 56.510 56.048 -0.098 0.000 1.142 206 H CB -1.619 28.098 29.762 -0.075 0.000 1.410 206 H HN -0.006 nan 8.280 nan 0.000 0.409 207 K N 1.875 122.216 120.400 -0.099 0.000 2.312 207 K HA 0.235 4.568 4.320 0.021 0.000 0.287 207 K C 0.407 176.947 176.600 -0.099 0.000 1.062 207 K CA 0.212 56.442 56.287 -0.095 0.000 0.934 207 K CB 1.121 33.541 32.500 -0.133 0.000 1.027 207 K HN 0.490 nan 8.250 nan 0.000 0.478 208 S N 3.357 119.012 115.700 -0.076 0.000 2.544 208 S HA 0.061 4.543 4.470 0.021 0.000 0.290 208 S C 0.618 175.123 174.600 -0.158 0.000 1.276 208 S CA -0.593 57.550 58.200 -0.096 0.000 1.075 208 S CB -0.019 63.151 63.200 -0.051 0.000 0.849 208 S HN 0.408 nan 8.310 nan 0.000 0.494 209 L N 3.557 124.616 121.223 -0.274 0.000 2.477 209 L HA 0.155 4.507 4.340 0.021 0.000 0.272 209 L C 0.753 177.452 176.870 -0.286 0.000 1.157 209 L CA -0.088 54.514 54.840 -0.395 0.000 0.889 209 L CB -0.200 41.370 42.059 -0.814 0.000 1.158 209 L HN 0.682 nan 8.230 nan 0.000 0.473 210 T N 3.171 117.599 114.554 -0.210 0.000 2.728 210 T HA 0.590 4.952 4.350 0.021 0.000 0.296 210 T C 0.349 174.958 174.700 -0.152 0.000 0.940 210 T CA 0.123 62.135 62.100 -0.148 0.000 1.013 210 T CB 1.076 69.872 68.868 -0.120 0.000 0.912 210 T HN 0.964 nan 8.240 nan 0.000 0.484 211 G N 2.619 111.355 108.800 -0.107 0.000 2.484 211 G HA2 -0.023 3.949 3.960 0.021 0.000 0.685 211 G HA3 -0.023 3.949 3.960 0.021 0.000 0.685 211 G C -0.416 174.488 174.900 0.006 0.000 1.294 211 G CA -1.161 43.895 45.100 -0.074 0.000 0.879 211 G HN 0.665 nan 8.290 nan 0.000 0.646 212 T N 1.125 115.708 114.554 0.048 0.000 2.884 212 T HA 0.503 4.865 4.350 0.021 0.000 0.298 212 T C 1.816 176.575 174.700 0.097 0.000 0.998 212 T CA 1.024 63.181 62.100 0.094 0.000 1.124 212 T CB 1.321 70.240 68.868 0.084 0.000 0.931 212 T HN 1.673 nan 8.240 nan 0.000 0.531 213 A N 3.784 126.683 122.820 0.132 0.000 2.067 213 A HA -0.050 4.282 4.320 0.021 0.000 0.219 213 A C 2.264 179.884 177.584 0.060 0.000 1.158 213 A CA 1.133 53.263 52.037 0.156 0.000 0.661 213 A CB -0.362 18.773 19.000 0.224 0.000 0.801 213 A HN 0.830 nan 8.150 nan 0.000 0.452 214 R N -1.599 118.850 120.500 -0.085 0.000 2.092 214 R HA -0.130 4.222 4.340 0.021 0.000 0.231 214 R C 0.967 177.081 176.300 -0.311 0.000 1.119 214 R CA 1.743 57.695 56.100 -0.245 0.000 0.970 214 R CB -0.180 29.718 30.300 -0.671 0.000 0.864 214 R HN 0.639 nan 8.270 nan 0.000 0.440 215 Y N 0.005 120.377 120.300 0.120 0.000 2.444 215 Y HA 0.196 4.758 4.550 0.020 0.000 0.249 215 Y C 0.619 176.667 175.900 0.248 0.000 1.134 215 Y CA -0.630 57.578 58.100 0.181 0.000 1.261 215 Y CB -0.016 38.482 38.460 0.064 0.000 1.143 215 Y HN 0.021 nan 8.280 nan 0.000 0.523 216 M N 0.747 120.468 119.600 0.202 0.000 2.245 216 M HA 0.257 4.750 4.480 0.021 0.000 0.344 216 M C 0.732 177.148 176.300 0.195 0.000 1.170 216 M CA -0.289 55.073 55.300 0.104 0.000 1.135 216 M CB 0.556 33.078 32.600 -0.130 0.000 1.574 216 M HN 0.184 nan 8.290 nan 0.000 0.452 217 S N 2.936 118.723 115.700 0.144 0.000 2.569 217 S HA 0.104 4.587 4.470 0.021 0.000 0.274 217 S C 0.922 175.622 174.600 0.167 0.000 1.353 217 S CA -0.437 57.855 58.200 0.153 0.000 1.023 217 S CB 0.327 63.555 63.200 0.046 0.000 0.876 217 S HN 0.805 nan 8.310 nan 0.000 0.540 218 I N 1.340 121.992 120.570 0.137 0.000 2.226 218 I HA -0.182 4.001 4.170 0.021 0.000 0.245 218 I C 2.223 178.382 176.117 0.071 0.000 1.100 218 I CA 1.143 62.491 61.300 0.080 0.000 1.374 218 I CB -0.615 37.390 38.000 0.008 0.000 1.057 218 I HN 0.657 nan 8.210 nan 0.000 0.413 219 N N 0.460 119.184 118.700 0.039 0.000 2.223 219 N HA -0.131 4.621 4.740 0.021 0.000 0.185 219 N C 1.791 177.296 175.510 -0.008 0.000 1.016 219 N CA 1.613 54.676 53.050 0.021 0.000 0.863 219 N CB -0.446 38.060 38.487 0.032 0.000 0.983 219 N HN 0.347 nan 8.380 nan 0.000 0.429 220 T N 0.715 115.249 114.554 -0.033 0.000 2.708 220 T HA -0.114 4.249 4.350 0.021 0.000 0.266 220 T C 1.567 176.154 174.700 -0.188 0.000 1.037 220 T CA 0.948 62.971 62.100 -0.128 0.000 1.146 220 T CB -0.388 68.374 68.868 -0.176 0.000 0.865 220 T HN 0.368 nan 8.240 nan 0.000 0.435 221 H N 1.114 120.107 119.070 -0.128 0.000 2.357 221 H HA -0.038 4.531 4.556 0.021 0.000 0.296 221 H C 1.969 177.230 175.328 -0.111 0.000 1.108 221 H CA 1.162 57.130 56.048 -0.132 0.000 1.273 221 H CB -0.468 29.226 29.762 -0.113 0.000 1.367 221 H HN 0.312 nan 8.280 nan 0.000 0.498 222 L N 0.093 121.331 121.223 0.026 0.000 2.675 222 L HA 0.025 4.377 4.340 0.021 0.000 0.238 222 L C 1.548 178.378 176.870 -0.066 0.000 1.155 222 L CA 0.508 55.340 54.840 -0.014 0.000 0.881 222 L CB -0.166 41.888 42.059 -0.008 0.000 1.008 222 L HN 0.395 nan 8.230 nan 0.000 0.443 223 G N 0.236 108.973 108.800 -0.104 0.000 2.155 223 G HA2 -0.309 3.664 3.960 0.021 0.000 0.257 223 G HA3 -0.309 3.664 3.960 0.021 0.000 0.257 223 G C 0.313 175.095 174.900 -0.196 0.000 0.983 223 G CA 0.078 45.090 45.100 -0.147 0.000 0.676 223 G HN 0.394 nan 8.290 nan 0.000 0.528 224 K N 0.273 120.575 120.400 -0.163 0.000 2.237 224 K HA 0.391 4.724 4.320 0.021 0.000 0.270 224 K C 0.579 177.063 176.600 -0.193 0.000 1.015 224 K CA -0.486 55.672 56.287 -0.214 0.000 0.949 224 K CB 0.618 33.087 32.500 -0.051 0.000 0.976 224 K HN 0.248 nan 8.250 nan 0.000 0.472 225 E N 2.504 122.523 120.200 -0.301 0.000 2.480 225 E HA -0.120 4.242 4.350 0.021 0.000 0.258 225 E C -0.748 175.945 176.600 0.155 0.000 0.984 225 E CA 0.612 56.949 56.400 -0.104 0.000 0.930 225 E CB 0.352 29.955 29.700 -0.162 0.000 0.936 225 E HN 0.203 nan 8.360 nan 0.000 0.466 226 Q N 2.623 122.475 119.800 0.086 0.000 2.352 226 Q HA 0.275 4.627 4.340 0.021 0.000 0.260 226 Q C -0.212 175.817 176.000 0.048 0.000 0.976 226 Q CA -0.022 55.819 55.803 0.062 0.000 0.881 226 Q CB 1.165 29.891 28.738 -0.020 0.000 1.235 226 Q HN 0.741 nan 8.270 nan 0.000 0.419 227 S N 1.384 117.028 115.700 -0.092 0.000 2.971 227 S HA 0.414 4.896 4.470 0.021 0.000 0.320 227 S C 0.609 174.999 174.600 -0.351 0.000 1.111 227 S CA -0.969 57.029 58.200 -0.336 0.000 0.870 227 S CB 0.996 63.768 63.200 -0.714 0.000 1.331 227 S HN 0.635 nan 8.310 nan 0.000 0.635 228 R N 1.055 121.218 120.500 -0.560 0.000 2.096 228 R HA -0.055 4.297 4.340 0.021 0.000 0.235 228 R C 2.633 178.800 176.300 -0.222 0.000 1.127 228 R CA 1.646 57.344 56.100 -0.671 0.000 0.968 228 R CB -0.488 29.276 30.300 -0.894 0.000 0.861 228 R HN 0.748 nan 8.270 nan 0.000 0.440 229 R N 0.849 121.224 120.500 -0.208 0.000 2.117 229 R HA -0.157 4.195 4.340 0.021 0.000 0.243 229 R C 0.930 177.196 176.300 -0.058 0.000 1.143 229 R CA 2.010 58.034 56.100 -0.125 0.000 0.968 229 R CB -0.467 29.740 30.300 -0.155 0.000 0.863 229 R HN 0.206 nan 8.270 nan 0.000 0.444 230 D N 0.771 121.141 120.400 -0.049 0.000 2.194 230 D HA -0.084 4.568 4.640 0.021 0.000 0.204 230 D C 1.171 177.494 176.300 0.039 0.000 0.964 230 D CA 0.885 54.879 54.000 -0.011 0.000 0.846 230 D CB -0.174 40.617 40.800 -0.016 0.000 0.962 230 D HN 0.277 nan 8.370 nan 0.000 0.490 231 D N 0.722 121.178 120.400 0.093 0.000 2.117 231 D HA -0.060 4.592 4.640 0.021 0.000 0.197 231 D C 2.330 178.729 176.300 0.165 0.000 0.987 231 D CA 0.417 54.529 54.000 0.188 0.000 0.829 231 D CB -0.074 40.933 40.800 0.346 0.000 0.961 231 D HN 0.233 nan 8.370 nan 0.000 0.460 232 L N 0.448 121.768 121.223 0.161 0.000 2.179 232 L HA -0.045 4.308 4.340 0.021 0.000 0.208 232 L C 2.408 179.343 176.870 0.108 0.000 1.096 232 L CA 0.704 55.651 54.840 0.178 0.000 0.779 232 L CB -0.215 41.933 42.059 0.149 0.000 0.922 232 L HN 0.021 nan 8.230 nan 0.000 0.443 233 E N 0.655 120.852 120.200 -0.005 0.000 2.072 233 E HA -0.209 4.154 4.350 0.021 0.000 0.191 233 E C 2.220 178.689 176.600 -0.219 0.000 0.985 233 E CA 1.095 57.425 56.400 -0.117 0.000 0.801 233 E CB 0.071 29.682 29.700 -0.148 0.000 0.750 233 E HN 0.418 nan 8.360 nan 0.000 0.452 234 A N 1.152 123.935 122.820 -0.062 0.000 1.972 234 A HA -0.155 4.178 4.320 0.021 0.000 0.219 234 A C 2.180 179.730 177.584 -0.056 0.000 1.169 234 A CA 0.958 53.025 52.037 0.050 0.000 0.635 234 A CB -0.580 18.495 19.000 0.124 0.000 0.810 234 A HN 0.316 nan 8.150 nan 0.000 0.446 235 L N -0.933 120.184 121.223 -0.176 0.000 2.017 235 L HA -0.142 4.211 4.340 0.021 0.000 0.208 235 L C 2.871 179.058 176.870 -1.138 0.000 1.073 235 L CA 1.233 55.713 54.840 -0.599 0.000 0.745 235 L CB -0.896 40.914 42.059 -0.415 0.000 0.894 235 L HN 0.508 nan 8.230 nan 0.000 0.432 236 G N -1.264 107.247 108.800 -0.482 0.000 2.440 236 G HA2 -0.283 3.689 3.960 0.021 0.000 0.218 236 G HA3 -0.283 3.689 3.960 0.021 0.000 0.218 236 G C 1.221 176.098 174.900 -0.039 0.000 1.154 236 G CA 0.921 45.926 45.100 -0.158 0.000 0.767 236 G HN 0.471 nan 8.290 nan 0.000 0.552 237 H N -0.899 118.215 119.070 0.074 0.000 2.352 237 H HA -0.021 4.546 4.556 0.019 0.000 0.299 237 H C 2.493 177.912 175.328 0.151 0.000 1.097 237 H CA 1.433 57.617 56.048 0.227 0.000 1.311 237 H CB -0.055 29.927 29.762 0.367 0.000 1.377 237 H HN 0.306 nan 8.280 nan 0.000 0.504 238 M N 0.311 119.928 119.600 0.029 0.000 2.175 238 M HA -0.157 4.336 4.480 0.021 0.000 0.264 238 M C 1.219 177.293 176.300 -0.378 0.000 1.063 238 M CA 1.384 56.475 55.300 -0.348 0.000 1.119 238 M CB 0.042 32.179 32.600 -0.771 0.000 1.377 238 M HN 0.141 nan 8.290 nan 0.000 0.415 239 F N 0.524 120.372 119.950 -0.169 0.000 2.126 239 F HA -0.265 4.273 4.527 0.019 0.000 0.299 239 F C 2.306 178.059 175.800 -0.079 0.000 1.096 239 F CA 1.189 59.137 58.000 -0.086 0.000 1.255 239 F CB -1.427 37.473 39.000 -0.167 0.000 0.997 239 F HN 0.193 nan 8.300 nan 0.000 0.479 240 M N -1.049 118.630 119.600 0.131 0.000 2.159 240 M HA -0.213 4.279 4.480 0.021 0.000 0.263 240 M C 2.253 178.589 176.300 0.060 0.000 1.063 240 M CA 1.286 56.629 55.300 0.072 0.000 1.110 240 M CB -1.711 30.987 32.600 0.163 0.000 1.374 240 M HN 0.309 nan 8.290 nan 0.000 0.411 241 Y N 0.874 121.124 120.300 -0.083 0.000 2.128 241 Y HA -0.288 4.274 4.550 0.020 0.000 0.284 241 Y C 1.992 177.821 175.900 -0.119 0.000 1.154 241 Y CA 1.796 59.816 58.100 -0.133 0.000 1.149 241 Y CB -0.585 37.803 38.460 -0.120 0.000 0.976 241 Y HN 0.042 nan 8.280 nan 0.000 0.505 242 F N 0.113 119.920 119.950 -0.239 0.000 2.134 242 F HA -0.217 4.322 4.527 0.021 0.000 0.299 242 F C 2.309 178.072 175.800 -0.062 0.000 1.097 242 F CA 1.303 59.071 58.000 -0.387 0.000 1.264 242 F CB -1.273 37.699 39.000 -0.048 0.000 1.001 242 F HN 0.107 nan 8.300 nan 0.000 0.479 243 L N -0.696 120.587 121.223 0.100 0.000 2.056 243 L HA -0.152 4.200 4.340 0.021 0.000 0.207 243 L C 2.431 179.338 176.870 0.061 0.000 1.078 243 L CA 1.340 56.153 54.840 -0.046 0.000 0.749 243 L CB -0.452 41.264 42.059 -0.571 0.000 0.901 243 L HN 0.022 nan 8.230 nan 0.000 0.433 244 R N -0.817 119.711 120.500 0.048 0.000 2.210 244 R HA 0.099 4.451 4.340 0.021 0.000 0.203 244 R C 1.601 177.931 176.300 0.050 0.000 1.010 244 R CA 0.684 56.832 56.100 0.080 0.000 1.008 244 R CB 0.130 30.457 30.300 0.046 0.000 0.923 244 R HN 0.453 nan 8.270 nan 0.000 0.469 245 G N 0.510 109.341 108.800 0.050 0.000 2.268 245 G HA2 -0.323 3.649 3.960 0.021 0.000 0.240 245 G HA3 -0.323 3.649 3.960 0.021 0.000 0.240 245 G C 0.177 175.054 174.900 -0.040 0.000 1.010 245 G CA 0.360 45.491 45.100 0.051 0.000 0.618 245 G HN 0.548 nan 8.290 nan 0.000 0.516 246 S N -1.171 114.502 115.700 -0.044 0.000 2.611 246 S HA 0.790 5.272 4.470 0.021 0.000 0.268 246 S C -1.013 173.549 174.600 -0.063 0.000 1.156 246 S CA -0.758 57.445 58.200 0.005 0.000 0.817 246 S CB 2.044 65.236 63.200 -0.013 0.000 1.122 246 S HN 0.882 nan 8.310 nan 0.000 0.466 247 L N 1.254 122.362 121.223 -0.191 0.000 2.330 247 L HA 0.587 4.939 4.340 0.021 0.000 0.271 247 L C -1.751 174.686 176.870 -0.722 0.000 1.013 247 L CA -2.570 51.878 54.840 -0.654 0.000 0.816 247 L CB 2.435 43.830 42.059 -1.105 0.000 1.287 247 L HN 0.566 nan 8.230 nan 0.000 0.435 248 P HA -0.057 nan 4.420 nan 0.000 0.247 248 P C 0.053 177.254 177.300 -0.165 0.000 1.225 248 P CA 0.564 63.449 63.100 -0.357 0.000 0.768 248 P CB -0.191 31.397 31.700 -0.187 0.000 1.020 249 W N -1.340 119.929 121.300 -0.053 0.000 2.684 249 W HA 0.452 5.122 4.660 0.017 0.000 0.381 249 W C 1.481 177.953 176.519 -0.077 0.000 0.975 249 W CA -0.439 56.862 57.345 -0.074 0.000 1.789 249 W CB -1.102 28.290 29.460 -0.114 0.000 1.161 249 W HN -0.124 nan 8.180 nan 0.000 0.564 250 Q N 1.098 120.845 119.800 -0.089 0.000 2.331 250 Q HA 0.079 4.432 4.340 0.021 0.000 0.203 250 Q C 1.772 177.770 176.000 -0.004 0.000 0.944 250 Q CA 1.710 57.479 55.803 -0.057 0.000 0.892 250 Q CB -0.231 28.420 28.738 -0.145 0.000 0.983 250 Q HN 0.408 nan 8.270 nan 0.000 0.482 251 G N 0.523 109.323 108.800 0.000 0.000 2.939 251 G HA2 0.147 4.120 3.960 0.021 0.000 0.210 251 G HA3 0.147 4.120 3.960 0.021 0.000 0.210 251 G C 0.276 175.184 174.900 0.013 0.000 1.160 251 G CA -0.404 44.700 45.100 0.006 0.000 0.770 251 G HN 0.173 nan 8.290 nan 0.000 0.543 252 L N 1.866 123.107 121.223 0.031 0.000 2.462 252 L HA 0.226 4.578 4.340 0.021 0.000 0.272 252 L C 0.134 177.006 176.870 0.002 0.000 1.166 252 L CA -0.089 54.766 54.840 0.026 0.000 0.880 252 L CB 0.824 42.912 42.059 0.048 0.000 1.142 252 L HN -0.118 nan 8.230 nan 0.000 0.473 253 K N 2.158 122.555 120.400 -0.006 0.000 2.318 253 K HA 0.925 5.257 4.320 0.021 0.000 0.249 253 K C -0.473 176.116 176.600 -0.019 0.000 0.942 253 K CA -0.559 55.716 56.287 -0.019 0.000 0.808 253 K CB 2.254 34.745 32.500 -0.015 0.000 1.189 253 K HN 0.738 nan 8.250 nan 0.000 0.428 254 A N 0.195 122.997 122.820 -0.029 0.000 2.569 254 A HA 0.579 4.911 4.320 0.021 0.000 0.290 254 A C -0.086 177.484 177.584 -0.023 0.000 1.136 254 A CA -0.531 51.494 52.037 -0.021 0.000 0.710 254 A CB 1.144 20.133 19.000 -0.018 0.000 1.303 254 A HN 0.653 nan 8.150 nan 0.000 0.413 255 D N 0.409 120.801 120.400 -0.014 0.000 2.178 255 D HA 0.014 4.667 4.640 0.021 0.000 0.202 255 D C 1.191 177.483 176.300 -0.013 0.000 0.974 255 D CA 2.228 56.221 54.000 -0.011 0.000 0.841 255 D CB 0.037 40.834 40.800 -0.005 0.000 0.953 255 D HN 0.762 nan 8.370 nan 0.000 0.478 256 T N -1.773 112.773 114.554 -0.012 0.000 2.949 256 T HA 0.391 4.754 4.350 0.021 0.000 0.287 256 T C 1.270 175.949 174.700 -0.034 0.000 1.034 256 T CA -0.861 61.232 62.100 -0.012 0.000 1.018 256 T CB 1.630 70.502 68.868 0.007 0.000 1.135 256 T HN -0.114 nan 8.240 nan 0.000 0.532 257 L N -0.243 120.954 121.223 -0.042 0.000 2.209 257 L HA 0.376 4.728 4.340 0.021 0.000 0.207 257 L C 2.342 179.175 176.870 -0.062 0.000 1.094 257 L CA 1.088 55.850 54.840 -0.130 0.000 0.790 257 L CB -1.388 40.582 42.059 -0.148 0.000 0.932 257 L HN 0.840 nan 8.230 nan 0.000 0.447 258 K N 0.574 121.030 120.400 0.094 0.000 2.044 258 K HA -0.233 4.099 4.320 0.021 0.000 0.210 258 K C 1.997 178.683 176.600 0.144 0.000 1.049 258 K CA 2.191 58.594 56.287 0.194 0.000 0.927 258 K CB -0.207 32.362 32.500 0.116 0.000 0.713 258 K HN 0.562 nan 8.250 nan 0.000 0.443 259 E N -0.133 120.105 120.200 0.063 0.000 2.150 259 E HA -0.169 4.194 4.350 0.021 0.000 0.193 259 E C 2.192 178.811 176.600 0.032 0.000 0.985 259 E CA 0.765 57.191 56.400 0.044 0.000 0.814 259 E CB 0.005 29.717 29.700 0.019 0.000 0.752 259 E HN 0.299 nan 8.360 nan 0.000 0.466 260 R N 0.185 120.676 120.500 -0.014 0.000 2.066 260 R HA -0.155 4.197 4.340 0.021 0.000 0.232 260 R C 1.926 178.231 176.300 0.007 0.000 1.131 260 R CA 1.312 57.381 56.100 -0.051 0.000 0.955 260 R CB -0.289 29.921 30.300 -0.150 0.000 0.851 260 R HN 0.236 nan 8.270 nan 0.000 0.432 261 Y N 0.540 120.872 120.300 0.054 0.000 2.139 261 Y HA -0.352 4.210 4.550 0.020 0.000 0.282 261 Y C 2.708 178.695 175.900 0.145 0.000 1.179 261 Y CA 1.607 59.786 58.100 0.130 0.000 1.161 261 Y CB -0.176 38.324 38.460 0.067 0.000 0.970 261 Y HN 0.292 nan 8.280 nan 0.000 0.511 262 Q N 0.924 120.852 119.800 0.213 0.000 2.020 262 Q HA -0.171 4.182 4.340 0.021 0.000 0.202 262 Q C 1.963 177.962 176.000 -0.002 0.000 0.982 262 Q CA 1.778 57.635 55.803 0.091 0.000 0.838 262 Q CB -0.134 28.643 28.738 0.065 0.000 0.899 262 Q HN 0.260 nan 8.270 nan 0.000 0.423 263 K N -0.086 120.317 120.400 0.005 0.000 2.032 263 K HA -0.153 4.180 4.320 0.021 0.000 0.209 263 K C 2.159 178.722 176.600 -0.062 0.000 1.048 263 K CA 1.661 57.936 56.287 -0.020 0.000 0.927 263 K CB -0.350 32.150 32.500 0.001 0.000 0.712 263 K HN 0.323 nan 8.250 nan 0.000 0.441 264 I N 0.527 121.057 120.570 -0.066 0.000 2.286 264 I HA -0.199 3.983 4.170 0.021 0.000 0.248 264 I C 2.495 178.278 176.117 -0.558 0.000 1.115 264 I CA 1.342 62.546 61.300 -0.159 0.000 1.392 264 I CB -0.602 37.391 38.000 -0.012 0.000 1.065 264 I HN 0.297 nan 8.210 nan 0.000 0.418 265 G N 0.360 108.708 108.800 -0.752 0.000 2.402 265 G HA2 -0.210 3.763 3.960 0.021 0.000 0.216 265 G HA3 -0.210 3.763 3.960 0.021 0.000 0.216 265 G C 1.221 175.842 174.900 -0.466 0.000 1.162 265 G CA 0.693 45.175 45.100 -1.029 0.000 0.777 265 G HN 0.270 nan 8.290 nan 0.000 0.539 266 D N 0.555 120.800 120.400 -0.258 0.000 2.097 266 D HA -0.080 4.573 4.640 0.021 0.000 0.195 266 D C 2.737 178.965 176.300 -0.119 0.000 0.989 266 D CA 1.556 55.473 54.000 -0.139 0.000 0.827 266 D CB -0.734 40.023 40.800 -0.072 0.000 0.966 266 D HN 0.219 nan 8.370 nan 0.000 0.456 267 T N 1.087 115.578 114.554 -0.106 0.000 2.746 267 T HA -0.121 4.242 4.350 0.021 0.000 0.267 267 T C 1.868 176.550 174.700 -0.029 0.000 1.039 267 T CA 1.074 63.175 62.100 0.002 0.000 1.142 267 T CB -0.028 68.915 68.868 0.125 0.000 0.866 267 T HN 0.183 nan 8.240 nan 0.000 0.444 268 K N 0.929 121.103 120.400 -0.376 0.000 1.991 268 K HA -0.076 4.256 4.320 0.021 0.000 0.212 268 K C 2.632 179.101 176.600 -0.220 0.000 1.049 268 K CA 1.296 57.217 56.287 -0.611 0.000 0.932 268 K CB -0.188 31.701 32.500 -1.018 0.000 0.717 268 K HN 0.236 nan 8.250 nan 0.000 0.441 269 R N 0.180 120.568 120.500 -0.187 0.000 2.105 269 R HA -0.116 4.237 4.340 0.021 0.000 0.239 269 R C 2.128 178.417 176.300 -0.018 0.000 1.135 269 R CA 1.368 57.420 56.100 -0.080 0.000 0.967 269 R CB -0.274 29.978 30.300 -0.079 0.000 0.861 269 R HN 0.205 nan 8.270 nan 0.000 0.442 270 A N 0.294 123.110 122.820 -0.007 0.000 2.251 270 A HA 0.040 4.372 4.320 0.021 0.000 0.209 270 A C 0.420 178.046 177.584 0.071 0.000 1.187 270 A CA 0.402 52.456 52.037 0.029 0.000 0.823 270 A CB 0.282 19.297 19.000 0.024 0.000 0.846 270 A HN 0.074 nan 8.150 nan 0.000 0.486 271 T N 3.150 117.770 114.554 0.110 0.000 2.832 271 T HA 0.421 4.783 4.350 0.021 0.000 0.313 271 T C -2.799 171.997 174.700 0.159 0.000 1.035 271 T CA -1.066 61.137 62.100 0.170 0.000 0.950 271 T CB 0.938 69.998 68.868 0.320 0.000 0.984 271 T HN 0.076 nan 8.240 nan 0.000 0.486 272 P HA 0.175 nan 4.420 nan 0.000 0.264 272 P C 1.090 178.483 177.300 0.155 0.000 1.193 272 P CA -0.171 63.000 63.100 0.119 0.000 0.763 272 P CB 0.422 32.178 31.700 0.093 0.000 0.810 273 I N 2.106 122.775 120.570 0.166 0.000 2.229 273 I HA -0.365 3.817 4.170 0.021 0.000 0.250 273 I C 1.657 177.886 176.117 0.187 0.000 1.096 273 I CA 1.794 63.214 61.300 0.200 0.000 1.358 273 I CB -0.484 37.630 38.000 0.190 0.000 1.047 273 I HN 0.437 nan 8.210 nan 0.000 0.422 274 E N 0.203 120.493 120.200 0.149 0.000 2.153 274 E HA -0.136 4.226 4.350 0.021 0.000 0.194 274 E C 2.106 178.780 176.600 0.124 0.000 0.988 274 E CA 1.046 57.524 56.400 0.131 0.000 0.811 274 E CB -0.278 29.483 29.700 0.101 0.000 0.746 274 E HN 0.361 nan 8.360 nan 0.000 0.466 275 V N 0.487 120.475 119.914 0.122 0.000 2.379 275 V HA -0.112 4.020 4.120 0.021 0.000 0.243 275 V C 2.099 178.272 176.094 0.132 0.000 1.035 275 V CA 0.938 63.304 62.300 0.110 0.000 1.035 275 V CB -0.415 31.466 31.823 0.096 0.000 0.673 275 V HN 0.183 nan 8.190 nan 0.000 0.457 276 L N 0.323 121.644 121.223 0.164 0.000 2.042 276 L HA -0.159 4.193 4.340 0.021 0.000 0.210 276 L C 1.756 178.754 176.870 0.215 0.000 1.076 276 L CA 2.110 57.057 54.840 0.179 0.000 0.749 276 L CB -0.513 41.697 42.059 0.252 0.000 0.893 276 L HN 0.413 nan 8.230 nan 0.000 0.432 277 C N 0.198 119.643 119.300 0.243 0.000 2.563 277 C HA 0.212 4.684 4.460 0.021 0.000 0.307 277 C C 0.782 175.940 174.990 0.280 0.000 1.371 277 C CA -0.959 58.248 59.018 0.315 0.000 1.772 277 C CB -1.766 26.158 27.740 0.306 0.000 2.283 277 C HN 0.462 nan 8.230 nan 0.000 0.570 278 E N 2.121 122.435 120.200 0.189 0.000 2.417 278 E HA -0.022 4.340 4.350 0.021 0.000 0.261 278 E C 0.367 176.945 176.600 -0.036 0.000 1.000 278 E CA 0.621 57.072 56.400 0.084 0.000 0.919 278 E CB 0.196 29.931 29.700 0.059 0.000 0.955 278 E HN 0.500 nan 8.360 nan 0.000 0.455 279 N N 2.580 121.190 118.700 -0.149 0.000 2.980 279 N HA -0.204 4.548 4.740 0.021 0.000 0.213 279 N C -0.959 174.137 175.510 -0.690 0.000 0.892 279 N CA 1.292 54.073 53.050 -0.448 0.000 1.025 279 N CB -1.195 36.891 38.487 -0.669 0.000 1.030 279 N HN 0.459 nan 8.380 nan 0.000 0.585 280 F N 0.359 120.357 119.950 0.081 0.000 2.523 280 F HA 0.393 4.932 4.527 0.020 0.000 0.322 280 F C -1.710 174.164 175.800 0.124 0.000 1.361 280 F CA -1.813 56.244 58.000 0.095 0.000 1.151 280 F CB 1.414 40.473 39.000 0.098 0.000 1.391 280 F HN -0.218 nan 8.300 nan 0.000 0.566 281 P HA -0.203 nan 4.420 nan 0.000 0.215 281 P C 1.294 178.735 177.300 0.235 0.000 1.157 281 P CA 1.643 64.854 63.100 0.186 0.000 0.874 281 P CB 0.405 32.178 31.700 0.121 0.000 0.790 282 E N -1.631 118.728 120.200 0.265 0.000 2.204 282 E HA -0.098 4.264 4.350 0.021 0.000 0.194 282 E C 2.003 178.886 176.600 0.471 0.000 0.989 282 E CA 0.961 57.553 56.400 0.320 0.000 0.824 282 E CB -0.735 29.181 29.700 0.360 0.000 0.756 282 E HN 0.171 nan 8.360 nan 0.000 0.477 283 M N -0.215 119.652 119.600 0.445 0.000 2.132 283 M HA -0.005 4.488 4.480 0.021 0.000 0.263 283 M C 2.242 178.800 176.300 0.430 0.000 1.065 283 M CA 1.374 56.940 55.300 0.443 0.000 1.122 283 M CB -0.902 31.869 32.600 0.285 0.000 1.365 283 M HN 0.194 nan 8.290 nan 0.000 0.411 284 A N -0.100 122.928 122.820 0.347 0.000 1.902 284 A HA -0.135 4.197 4.320 0.021 0.000 0.217 284 A C 2.282 180.036 177.584 0.283 0.000 1.181 284 A CA 2.254 54.466 52.037 0.292 0.000 0.623 284 A CB -1.136 18.005 19.000 0.235 0.000 0.818 284 A HN 0.473 nan 8.150 nan 0.000 0.443 285 T N -1.431 113.287 114.554 0.273 0.000 2.684 285 T HA -0.211 4.152 4.350 0.021 0.000 0.267 285 T C 1.780 176.651 174.700 0.284 0.000 1.036 285 T CA 1.748 63.996 62.100 0.246 0.000 1.148 285 T CB -0.500 68.486 68.868 0.197 0.000 0.863 285 T HN 0.590 nan 8.240 nan 0.000 0.436 286 Y N 1.373 121.778 120.300 0.175 0.000 2.128 286 Y HA -0.098 4.463 4.550 0.019 0.000 0.284 286 Y C 2.113 178.154 175.900 0.235 0.000 1.154 286 Y CA 1.232 59.427 58.100 0.158 0.000 1.149 286 Y CB -0.377 38.230 38.460 0.245 0.000 0.976 286 Y HN 0.107 nan 8.280 nan 0.000 0.505 287 L N -0.271 121.205 121.223 0.422 0.000 2.093 287 L HA -0.192 4.160 4.340 0.021 0.000 0.208 287 L C 2.675 179.627 176.870 0.138 0.000 1.085 287 L CA 1.273 56.273 54.840 0.268 0.000 0.755 287 L CB -0.410 41.839 42.059 0.317 0.000 0.904 287 L HN 0.211 nan 8.230 nan 0.000 0.435 288 R N -1.210 119.391 120.500 0.169 0.000 2.081 288 R HA -0.239 4.113 4.340 0.021 0.000 0.235 288 R C 2.252 178.598 176.300 0.076 0.000 1.131 288 R CA 1.902 58.072 56.100 0.117 0.000 0.960 288 R CB -0.501 29.882 30.300 0.137 0.000 0.856 288 R HN 0.293 nan 8.270 nan 0.000 0.436 289 Y N 1.355 121.652 120.300 -0.005 0.000 2.114 289 Y HA -0.271 4.289 4.550 0.018 0.000 0.284 289 Y C 2.201 178.028 175.900 -0.121 0.000 1.143 289 Y CA 1.896 59.970 58.100 -0.044 0.000 1.135 289 Y CB -0.345 38.121 38.460 0.011 0.000 0.980 289 Y HN -0.077 nan 8.280 nan 0.000 0.499 290 V N -0.790 119.075 119.914 -0.081 0.000 2.515 290 V HA -0.166 3.967 4.120 0.021 0.000 0.250 290 V C 2.181 178.167 176.094 -0.179 0.000 1.058 290 V CA 1.832 64.016 62.300 -0.194 0.000 1.064 290 V CB -0.708 30.966 31.823 -0.249 0.000 0.675 290 V HN 0.328 nan 8.190 nan 0.000 0.461 291 R N 0.538 120.972 120.500 -0.110 0.000 2.148 291 R HA 0.042 4.395 4.340 0.021 0.000 0.227 291 R C 2.320 178.557 176.300 -0.104 0.000 1.103 291 R CA 1.279 57.334 56.100 -0.074 0.000 0.983 291 R CB -0.297 29.996 30.300 -0.011 0.000 0.874 291 R HN 0.538 nan 8.270 nan 0.000 0.451 292 R N 0.115 120.517 120.500 -0.162 0.000 2.312 292 R HA 0.211 4.563 4.340 0.021 0.000 0.205 292 R C 0.412 176.565 176.300 -0.246 0.000 0.904 292 R CA -0.209 55.785 56.100 -0.177 0.000 1.052 292 R CB 0.193 30.396 30.300 -0.162 0.000 1.014 292 R HN 0.039 nan 8.270 nan 0.000 0.503 293 L N 2.329 123.356 121.223 -0.328 0.000 2.540 293 L HA -0.078 4.274 4.340 0.021 0.000 0.276 293 L C 0.459 177.221 176.870 -0.180 0.000 1.212 293 L CA 0.027 54.676 54.840 -0.318 0.000 0.893 293 L CB 0.106 41.970 42.059 -0.324 0.000 1.138 293 L HN 0.106 nan 8.230 nan 0.000 0.491 294 D N 1.569 121.886 120.400 -0.138 0.000 2.378 294 D HA -0.141 4.512 4.640 0.021 0.000 0.238 294 D C 0.830 177.092 176.300 -0.063 0.000 1.180 294 D CA 0.002 53.970 54.000 -0.053 0.000 0.895 294 D CB 0.596 41.399 40.800 0.005 0.000 1.192 294 D HN 0.340 nan 8.370 nan 0.000 0.438 295 F N 1.973 121.793 119.950 -0.217 0.000 2.154 295 F HA -0.145 4.394 4.527 0.020 0.000 0.301 295 F C 1.213 176.685 175.800 -0.546 0.000 1.087 295 F CA 1.529 59.289 58.000 -0.399 0.000 1.274 295 F CB -0.172 38.477 39.000 -0.585 0.000 1.009 295 F HN 0.408 nan 8.300 nan 0.000 0.485 296 F N -0.050 119.673 119.950 -0.379 0.000 2.698 296 F HA 0.150 4.689 4.527 0.020 0.000 0.295 296 F C 1.114 176.703 175.800 -0.351 0.000 1.124 296 F CA -0.034 57.555 58.000 -0.685 0.000 1.426 296 F CB -0.780 37.985 39.000 -0.391 0.000 1.120 296 F HN -0.192 nan 8.300 nan 0.000 0.583 297 E N 2.712 122.879 120.200 -0.055 0.000 2.480 297 E HA -0.092 4.271 4.350 0.021 0.000 0.258 297 E C 0.182 176.745 176.600 -0.062 0.000 0.984 297 E CA -0.093 56.279 56.400 -0.048 0.000 0.930 297 E CB 0.426 30.069 29.700 -0.095 0.000 0.936 297 E HN 0.032 nan 8.360 nan 0.000 0.466 298 K N 6.044 126.447 120.400 0.005 0.000 2.402 298 K HA 0.125 4.457 4.320 0.021 0.000 0.285 298 K C -2.296 174.265 176.600 -0.065 0.000 1.054 298 K CA -1.492 54.809 56.287 0.023 0.000 1.001 298 K CB 0.462 33.029 32.500 0.113 0.000 0.946 298 K HN 0.228 nan 8.250 nan 0.000 0.473 299 P HA -0.032 nan 4.420 nan 0.000 0.269 299 P C -0.936 176.119 177.300 -0.409 0.000 1.209 299 P CA -0.167 62.739 63.100 -0.323 0.000 0.776 299 P CB 0.496 31.853 31.700 -0.572 0.000 0.876 300 D N 1.928 122.272 120.400 -0.093 0.000 2.470 300 D HA 0.020 4.673 4.640 0.021 0.000 0.226 300 D C 0.520 176.744 176.300 -0.126 0.000 1.196 300 D CA -0.036 53.924 54.000 -0.067 0.000 0.979 300 D CB -0.215 40.583 40.800 -0.004 0.000 1.059 300 D HN 0.256 nan 8.370 nan 0.000 0.515 301 Y N 1.142 121.499 120.300 0.095 0.000 2.165 301 Y HA -0.184 4.380 4.550 0.022 0.000 0.286 301 Y C 2.095 178.014 175.900 0.031 0.000 1.155 301 Y CA 0.889 59.035 58.100 0.075 0.000 1.164 301 Y CB -0.077 38.438 38.460 0.092 0.000 0.978 301 Y HN 0.316 nan 8.280 nan 0.000 0.513 302 D N -1.004 119.507 120.400 0.184 0.000 2.117 302 D HA -0.222 4.430 4.640 0.021 0.000 0.197 302 D C 1.966 178.291 176.300 0.043 0.000 0.987 302 D CA 1.436 55.497 54.000 0.103 0.000 0.829 302 D CB -0.700 40.157 40.800 0.096 0.000 0.961 302 D HN 0.430 nan 8.370 nan 0.000 0.460 303 Y N 1.656 121.891 120.300 -0.108 0.000 2.145 303 Y HA -0.169 4.392 4.550 0.017 0.000 0.286 303 Y C 2.200 177.955 175.900 -0.240 0.000 1.145 303 Y CA 1.331 59.318 58.100 -0.188 0.000 1.148 303 Y CB -0.520 37.767 38.460 -0.289 0.000 0.981 303 Y HN -0.109 nan 8.280 nan 0.000 0.507 304 L N -0.157 120.820 121.223 -0.410 0.000 2.017 304 L HA -0.207 4.146 4.340 0.021 0.000 0.208 304 L C 2.772 179.361 176.870 -0.467 0.000 1.073 304 L CA 1.613 56.159 54.840 -0.489 0.000 0.745 304 L CB -0.639 41.328 42.059 -0.154 0.000 0.894 304 L HN 0.095 nan 8.230 nan 0.000 0.432 305 R N 0.261 120.653 120.500 -0.181 0.000 2.091 305 R HA -0.228 4.124 4.340 0.021 0.000 0.238 305 R C 2.385 178.612 176.300 -0.122 0.000 1.136 305 R CA 1.767 57.814 56.100 -0.089 0.000 0.959 305 R CB -0.188 30.116 30.300 0.006 0.000 0.856 305 R HN 0.248 nan 8.270 nan 0.000 0.437 306 K N 0.761 121.067 120.400 -0.156 0.000 2.148 306 K HA -0.076 4.257 4.320 0.021 0.000 0.204 306 K C 2.066 178.568 176.600 -0.164 0.000 1.050 306 K CA 0.722 56.938 56.287 -0.117 0.000 0.942 306 K CB -0.000 32.452 32.500 -0.080 0.000 0.724 306 K HN 0.106 nan 8.250 nan 0.000 0.446 307 L N 0.153 121.147 121.223 -0.382 0.000 2.021 307 L HA -0.245 4.108 4.340 0.021 0.000 0.215 307 L C 2.165 179.027 176.870 -0.014 0.000 1.074 307 L CA 1.471 56.106 54.840 -0.342 0.000 0.760 307 L CB -0.461 41.215 42.059 -0.638 0.000 0.889 307 L HN 0.205 nan 8.230 nan 0.000 0.433 308 F N -0.489 119.434 119.950 -0.045 0.000 2.270 308 F HA -0.088 4.451 4.527 0.018 0.000 0.295 308 F C 2.913 178.751 175.800 0.062 0.000 1.087 308 F CA 1.262 59.261 58.000 -0.001 0.000 1.365 308 F CB -1.659 37.301 39.000 -0.067 0.000 1.056 308 F HN 0.166 nan 8.300 nan 0.000 0.506 309 T N -2.375 112.291 114.554 0.187 0.000 2.867 309 T HA -0.138 4.224 4.350 0.021 0.000 0.268 309 T C 1.504 176.313 174.700 0.182 0.000 1.057 309 T CA 1.547 63.733 62.100 0.145 0.000 1.136 309 T CB -0.394 68.492 68.868 0.029 0.000 0.874 309 T HN 0.036 nan 8.240 nan 0.000 0.466 310 D N 1.231 121.704 120.400 0.122 0.000 2.097 310 D HA -0.004 4.648 4.640 0.021 0.000 0.197 310 D C 2.076 178.450 176.300 0.123 0.000 0.984 310 D CA 0.727 54.786 54.000 0.098 0.000 0.826 310 D CB -0.612 40.218 40.800 0.051 0.000 0.973 310 D HN 0.277 nan 8.370 nan 0.000 0.460 311 L N 0.396 121.717 121.223 0.163 0.000 1.978 311 L HA -0.201 4.151 4.340 0.021 0.000 0.218 311 L C 2.181 179.130 176.870 0.131 0.000 1.075 311 L CA 1.608 56.541 54.840 0.154 0.000 0.767 311 L CB -1.134 41.064 42.059 0.231 0.000 0.890 311 L HN -0.005 nan 8.230 nan 0.000 0.434 312 F N 0.565 120.569 119.950 0.091 0.000 2.065 312 F HA -0.323 4.216 4.527 0.020 0.000 0.298 312 F C 2.257 178.072 175.800 0.026 0.000 1.112 312 F CA 2.234 60.320 58.000 0.143 0.000 1.212 312 F CB -0.444 38.652 39.000 0.160 0.000 0.975 312 F HN 0.252 nan 8.300 nan 0.000 0.476 313 D N -0.171 120.383 120.400 0.257 0.000 2.106 313 D HA -0.226 4.427 4.640 0.021 0.000 0.191 313 D C 2.414 178.683 176.300 -0.052 0.000 0.997 313 D CA 1.348 55.410 54.000 0.102 0.000 0.834 313 D CB -0.557 40.312 40.800 0.115 0.000 0.956 313 D HN 0.213 nan 8.370 nan 0.000 0.448 314 R N 0.653 121.123 120.500 -0.050 0.000 2.105 314 R HA -0.103 4.249 4.340 0.021 0.000 0.239 314 R C 1.629 177.809 176.300 -0.200 0.000 1.135 314 R CA 0.997 57.044 56.100 -0.089 0.000 0.967 314 R CB 0.106 30.379 30.300 -0.045 0.000 0.861 314 R HN 0.061 nan 8.270 nan 0.000 0.442 315 K N -0.877 119.305 120.400 -0.364 0.000 2.439 315 K HA -0.006 4.326 4.320 0.021 0.000 0.197 315 K C 1.009 177.171 176.600 -0.729 0.000 1.041 315 K CA 0.958 56.854 56.287 -0.652 0.000 0.970 315 K CB 0.250 32.026 32.500 -1.208 0.000 0.773 315 K HN 0.515 nan 8.250 nan 0.000 0.479 316 G N 1.057 109.552 108.800 -0.507 0.000 2.131 316 G HA2 -0.233 3.739 3.960 0.021 0.000 0.223 316 G HA3 -0.233 3.739 3.960 0.021 0.000 0.223 316 G C -0.327 174.415 174.900 -0.263 0.000 0.990 316 G CA -0.266 44.650 45.100 -0.306 0.000 0.671 316 G HN 0.116 nan 8.290 nan 0.000 0.521 317 Y N 0.052 120.089 120.300 -0.439 0.000 2.336 317 Y HA 0.680 5.243 4.550 0.021 0.000 0.331 317 Y C 0.974 176.623 175.900 -0.419 0.000 1.211 317 Y CA -1.031 56.631 58.100 -0.730 0.000 1.346 317 Y CB 0.654 38.096 38.460 -1.696 0.000 1.271 317 Y HN 0.061 nan 8.280 nan 0.000 0.538 318 M N 3.399 122.989 119.600 -0.015 0.000 2.227 318 M HA 0.183 4.676 4.480 0.021 0.000 0.335 318 M C -0.948 175.559 176.300 0.346 0.000 1.053 318 M CA -0.821 54.610 55.300 0.218 0.000 0.973 318 M CB 0.854 33.506 32.600 0.088 0.000 1.623 318 M HN 0.655 nan 8.290 nan 0.000 0.434 319 F N 4.587 124.727 119.950 0.316 0.000 2.541 319 F HA 0.055 4.594 4.527 0.020 0.000 0.347 319 F C 0.389 176.076 175.800 -0.187 0.000 1.242 319 F CA 0.025 57.987 58.000 -0.064 0.000 1.123 319 F CB -0.019 38.735 39.000 -0.410 0.000 1.354 319 F HN 0.576 nan 8.300 nan 0.000 0.621 320 D N 2.079 122.437 120.400 -0.071 0.000 2.563 320 D HA 0.019 4.672 4.640 0.021 0.000 0.237 320 D C 0.144 176.422 176.300 -0.036 0.000 1.282 320 D CA -0.288 53.714 54.000 0.002 0.000 0.816 320 D CB -0.797 39.991 40.800 -0.019 0.000 1.066 320 D HN 0.441 nan 8.370 nan 0.000 0.501 321 Y N 0.212 120.306 120.300 -0.343 0.000 4.236 321 Y HA -0.238 4.325 4.550 0.022 0.000 0.220 321 Y C -0.114 175.314 175.900 -0.786 0.000 1.115 321 Y CA 0.661 58.337 58.100 -0.707 0.000 1.811 321 Y CB -1.864 36.409 38.460 -0.311 0.000 1.581 321 Y HN 0.146 nan 8.280 nan 0.000 0.643 322 E N 0.987 120.885 120.200 -0.503 0.000 1.892 322 E HA 0.141 4.503 4.350 0.021 0.000 0.271 322 E C -0.198 176.069 176.600 -0.554 0.000 1.146 322 E CA -0.061 56.099 56.400 -0.399 0.000 1.096 322 E CB -0.456 29.092 29.700 -0.255 0.000 1.155 322 E HN 0.338 nan 8.360 nan 0.000 0.458 323 Y N 0.502 120.417 120.300 -0.643 0.000 2.281 323 Y HA 0.004 4.566 4.550 0.020 0.000 0.337 323 Y C 1.745 177.078 175.900 -0.945 0.000 1.304 323 Y CA -0.484 56.976 58.100 -1.066 0.000 1.465 323 Y CB 0.518 37.750 38.460 -2.048 0.000 1.350 323 Y HN 0.191 nan 8.280 nan 0.000 0.575 324 D N 0.532 120.528 120.400 -0.673 0.000 2.158 324 D HA -0.211 4.441 4.640 0.021 0.000 0.197 324 D C 1.659 177.899 176.300 -0.100 0.000 0.995 324 D CA 1.716 55.553 54.000 -0.271 0.000 0.846 324 D CB -0.447 40.336 40.800 -0.028 0.000 0.941 324 D HN 0.825 nan 8.370 nan 0.000 0.456 325 W N 0.495 121.804 121.300 0.014 0.000 3.180 325 W HA 0.211 4.883 4.660 0.020 0.000 0.254 325 W C 0.166 176.711 176.519 0.043 0.000 1.318 325 W CA -0.640 56.728 57.345 0.038 0.000 1.608 325 W CB -0.427 29.052 29.460 0.032 0.000 1.124 325 W HN -0.299 nan 8.180 nan 0.000 0.694 326 I N 2.694 123.201 120.570 -0.106 0.000 2.710 326 I HA 0.160 4.343 4.170 0.021 0.000 0.286 326 I C 1.650 177.789 176.117 0.037 0.000 1.181 326 I CA 0.794 62.093 61.300 -0.001 0.000 1.430 326 I CB -0.231 37.714 38.000 -0.093 0.000 1.367 326 I HN 0.549 nan 8.210 nan 0.000 0.577 327 G N 5.491 114.331 108.800 0.067 0.000 2.176 327 G HA2 -0.258 3.715 3.960 0.021 0.000 0.252 327 G HA3 -0.258 3.715 3.960 0.021 0.000 0.252 327 G C 0.350 175.292 174.900 0.070 0.000 1.024 327 G CA -0.044 45.088 45.100 0.054 0.000 0.755 327 G HN 0.610 nan 8.290 nan 0.000 0.507 328 K N -0.593 119.873 120.400 0.110 0.000 2.185 328 K HA 0.448 4.780 4.320 0.021 0.000 0.240 328 K C 0.056 176.712 176.600 0.092 0.000 0.983 328 K CA -0.906 55.445 56.287 0.106 0.000 0.873 328 K CB 1.037 33.627 32.500 0.150 0.000 1.118 328 K HN 0.033 nan 8.250 nan 0.000 0.441 329 Q N 2.394 122.234 119.800 0.066 0.000 2.369 329 Q HA 0.186 4.538 4.340 0.021 0.000 0.247 329 Q C -0.593 175.436 176.000 0.049 0.000 1.083 329 Q CA 0.066 55.900 55.803 0.051 0.000 0.905 329 Q CB 0.124 28.882 28.738 0.034 0.000 1.305 329 Q HN 0.372 nan 8.270 nan 0.000 0.465 330 L N 5.518 126.773 121.223 0.053 0.000 2.350 330 L HA 0.402 4.755 4.340 0.021 0.000 0.275 330 L C -1.560 175.317 176.870 0.011 0.000 1.099 330 L CA -1.848 53.010 54.840 0.031 0.000 0.808 330 L CB 0.423 42.505 42.059 0.040 0.000 1.149 330 L HN 0.360 nan 8.230 nan 0.000 0.442 331 P HA 0.259 nan 4.420 nan 0.000 0.271 331 P C -0.528 176.761 177.300 -0.018 0.000 1.233 331 P CA -0.193 62.900 63.100 -0.013 0.000 0.789 331 P CB 0.487 32.175 31.700 -0.019 0.000 0.951 332 T N -0.212 114.327 114.554 -0.025 0.000 2.887 332 T HA 0.540 4.902 4.350 0.021 0.000 0.288 332 T C -1.518 173.149 174.700 -0.056 0.000 1.021 332 T CA -1.511 60.567 62.100 -0.036 0.000 1.000 332 T CB 0.668 69.513 68.868 -0.039 0.000 1.034 332 T HN 0.106 nan 8.240 nan 0.000 0.467 333 P HA 0.095 nan 4.420 nan 0.000 0.214 333 P C 0.641 177.854 177.300 -0.145 0.000 1.162 333 P CA 0.244 63.291 63.100 -0.089 0.000 0.874 333 P CB -0.212 31.440 31.700 -0.080 0.000 0.784 334 V N 0.000 119.786 119.914 -0.213 0.000 2.409 334 V HA 0.000 4.132 4.120 0.021 0.000 0.244 334 V CA 0.000 62.089 62.300 -0.352 0.000 1.235 334 V CB 0.000 31.497 31.823 -0.542 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556