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 3fhl_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIIKTGLAAF GMSGQVFHAP FISTNPHFEL YKIVERSKEL SKERYPQASI DATA SEQUENCE VRSFKELTED PEIDLIVVNT PDNTHYEYAG MALEAGKNVV VEKPFTSTTK DATA SEQUENCE QGEELIALAK KKGLMLSVYQ NRRWDADFLT VRDILAKSLL GRLVEYESTF DATA SEQUENCE ARYRNXXXXX XXXXXXXXXX GLTYNLGSHL IDQAIQLFGM PEAVFADLGI DATA SEQUENCE LREGGKVDDY FIIHLLHPSL APNVKITLKA SYLMREAEPR FALHGTLGSY DATA SEQUENCE VKYGVDKQEA ALLXXXXXXX XXXXXXXXQE WGLLHTEING KEICRKYPGI DATA SEQUENCE AGNYGGFYQN IYEHLCLGQP LETHAQDILN VIRIIEAAYQ SHRENKIVNL DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.405 56.400 0.009 0.000 0.976 2 E CB 0.000 29.723 29.700 0.039 0.000 0.812 3 I N 3.350 123.897 120.570 -0.039 0.000 2.433 3 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 3 I C -0.122 175.935 176.117 -0.101 0.000 1.001 3 I CA -1.013 60.245 61.300 -0.071 0.000 1.119 3 I CB 1.597 39.567 38.000 -0.051 0.000 1.289 3 I HN 0.361 nan 8.210 nan 0.000 0.438 4 I N 6.898 127.365 120.570 -0.171 0.000 2.308 4 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 4 I C 0.138 176.252 176.117 -0.006 0.000 1.078 4 I CA -0.333 60.889 61.300 -0.130 0.000 1.292 4 I CB 0.006 37.840 38.000 -0.275 0.000 1.423 4 I HN 0.352 nan 8.210 nan 0.000 0.493 5 K N 5.380 125.756 120.400 -0.040 0.000 2.316 5 K HA 0.318 4.638 4.320 -0.000 0.000 0.289 5 K C -0.346 176.277 176.600 0.040 0.000 1.070 5 K CA -0.114 56.136 56.287 -0.062 0.000 0.928 5 K CB 0.760 33.072 32.500 -0.314 0.000 1.039 5 K HN 0.466 nan 8.250 nan 0.000 0.480 6 T N 1.431 116.068 114.554 0.139 0.000 2.792 6 T HA 0.317 4.667 4.350 -0.000 0.000 0.280 6 T C 0.064 174.851 174.700 0.145 0.000 0.990 6 T CA -0.795 61.399 62.100 0.158 0.000 0.960 6 T CB 1.642 70.620 68.868 0.182 0.000 0.939 6 T HN 0.658 nan 8.240 nan 0.000 0.439 7 G N 2.199 111.068 108.800 0.115 0.000 2.322 7 G HA2 0.560 4.520 3.960 -0.000 0.000 0.309 7 G HA3 0.560 4.520 3.960 -0.000 0.000 0.309 7 G C -0.977 173.965 174.900 0.069 0.000 1.121 7 G CA -0.421 44.725 45.100 0.077 0.000 0.886 7 G HN 0.589 nan 8.290 nan 0.000 0.447 8 L N 3.296 124.552 121.223 0.055 0.000 2.287 8 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 8 L C 1.234 178.188 176.870 0.139 0.000 1.022 8 L CA -0.498 54.389 54.840 0.079 0.000 0.814 8 L CB 1.483 43.577 42.059 0.059 0.000 1.217 8 L HN 0.553 nan 8.230 nan 0.000 0.420 9 A N 4.407 127.353 122.820 0.210 0.000 2.014 9 A HA 0.599 4.919 4.320 -0.000 0.000 0.218 9 A C 0.868 178.612 177.584 0.266 0.000 1.163 9 A CA 1.019 53.250 52.037 0.323 0.000 0.652 9 A CB -0.305 18.964 19.000 0.447 0.000 0.808 9 A HN 0.911 nan 8.150 nan 0.000 0.449 10 A N -2.216 120.742 122.820 0.231 0.000 2.520 10 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 10 A C -0.866 176.890 177.584 0.286 0.000 1.051 10 A CA -0.423 51.756 52.037 0.236 0.000 0.690 10 A CB 0.546 19.668 19.000 0.204 0.000 1.281 10 A HN 0.438 nan 8.150 nan 0.000 0.402 11 F N 2.241 122.247 119.950 0.093 0.000 2.923 11 F HA 0.453 4.980 4.527 -0.000 0.000 0.314 11 F C 1.054 176.903 175.800 0.081 0.000 1.196 11 F CA -0.097 57.952 58.000 0.081 0.000 1.320 11 F CB 0.049 39.090 39.000 0.068 0.000 0.953 11 F HN 0.744 nan 8.300 nan 0.000 0.505 12 G N 0.312 109.125 108.800 0.022 0.000 2.546 12 G HA2 0.018 3.978 3.960 -0.000 0.000 0.239 12 G HA3 0.018 3.978 3.960 -0.000 0.000 0.239 12 G C 1.216 176.043 174.900 -0.123 0.000 1.476 12 G CA -0.148 44.931 45.100 -0.034 0.000 1.064 12 G HN 0.218 nan 8.290 nan 0.000 0.561 13 M N 0.400 119.967 119.600 -0.055 0.000 2.065 13 M HA -0.142 4.338 4.480 -0.000 0.000 0.259 13 M C 2.655 178.919 176.300 -0.060 0.000 1.071 13 M CA 2.776 58.031 55.300 -0.076 0.000 1.109 13 M CB -1.143 31.448 32.600 -0.015 0.000 1.313 13 M HN 0.552 nan 8.290 nan 0.000 0.408 14 S N -0.191 115.567 115.700 0.097 0.000 2.400 14 S HA -0.090 4.380 4.470 -0.000 0.000 0.232 14 S C 2.042 176.768 174.600 0.209 0.000 1.025 14 S CA 1.738 60.094 58.200 0.261 0.000 0.993 14 S CB -1.014 62.408 63.200 0.369 0.000 0.808 14 S HN 0.658 nan 8.310 nan 0.000 0.478 15 G N 0.442 109.327 108.800 0.141 0.000 2.402 15 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 15 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 15 G C 1.536 176.382 174.900 -0.091 0.000 1.162 15 G CA 0.689 45.864 45.100 0.124 0.000 0.777 15 G HN 0.646 nan 8.290 nan 0.000 0.539 16 Q N -0.596 118.990 119.800 -0.357 0.000 2.245 16 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 16 Q C 2.488 178.345 176.000 -0.237 0.000 0.955 16 Q CA 0.669 56.223 55.803 -0.415 0.000 0.870 16 Q CB 0.294 28.698 28.738 -0.555 0.000 0.945 16 Q HN 0.431 nan 8.270 nan 0.000 0.461 17 V N -1.363 118.377 119.914 -0.291 0.000 2.908 17 V HA 0.001 4.121 4.120 -0.000 0.000 0.240 17 V C 0.939 176.777 176.094 -0.428 0.000 1.117 17 V CA 0.931 62.948 62.300 -0.472 0.000 1.133 17 V CB 0.090 31.453 31.823 -0.767 0.000 0.857 17 V HN 0.196 nan 8.190 nan 0.000 0.478 18 F N -1.303 118.599 119.950 -0.080 0.000 2.694 18 F HA 0.293 4.820 4.527 -0.000 0.000 0.292 18 F C 2.143 177.844 175.800 -0.165 0.000 1.121 18 F CA 0.336 58.255 58.000 -0.136 0.000 1.352 18 F CB -0.027 38.759 39.000 -0.357 0.000 1.107 18 F HN 0.179 nan 8.300 nan 0.000 0.597 19 H N -1.191 118.037 119.070 0.263 0.000 2.249 19 H HA 0.399 4.955 4.556 -0.000 0.000 0.261 19 H C 2.253 177.549 175.328 -0.053 0.000 0.976 19 H CA 0.943 57.083 56.048 0.153 0.000 1.322 19 H CB -0.797 29.012 29.762 0.078 0.000 1.418 19 H HN 0.046 nan 8.280 nan 0.000 0.561 20 A N 2.081 124.905 122.820 0.007 0.000 1.917 20 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 20 A C -0.337 177.036 177.584 -0.352 0.000 1.182 20 A CA 1.893 53.754 52.037 -0.295 0.000 0.633 20 A CB -1.454 17.307 19.000 -0.398 0.000 0.819 20 A HN 0.317 nan 8.150 nan 0.000 0.448 21 P HA -0.093 nan 4.420 nan 0.000 0.218 21 P C 0.809 177.806 177.300 -0.506 0.000 1.149 21 P CA 1.019 63.901 63.100 -0.364 0.000 0.817 21 P CB -0.125 31.145 31.700 -0.716 0.000 0.785 22 F N -1.762 118.151 119.950 -0.061 0.000 2.446 22 F HA 0.127 4.654 4.527 -0.000 0.000 0.292 22 F C 2.212 177.820 175.800 -0.321 0.000 1.096 22 F CA 0.355 58.299 58.000 -0.094 0.000 1.438 22 F CB -1.207 37.827 39.000 0.057 0.000 1.107 22 F HN -0.229 nan 8.300 nan 0.000 0.546 23 I N -0.721 119.585 120.570 -0.440 0.000 2.208 23 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 23 I C 2.685 178.687 176.117 -0.191 0.000 1.097 23 I CA 1.549 62.518 61.300 -0.552 0.000 1.363 23 I CB -0.571 37.098 38.000 -0.552 0.000 1.051 23 I HN 0.150 nan 8.210 nan 0.000 0.413 24 S N 0.331 115.937 115.700 -0.157 0.000 2.348 24 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 24 S C 2.197 176.803 174.600 0.009 0.000 1.033 24 S CA 2.303 60.484 58.200 -0.031 0.000 1.010 24 S CB -0.476 62.770 63.200 0.076 0.000 0.891 24 S HN 0.625 nan 8.310 nan 0.000 0.442 25 T N -0.142 114.409 114.554 -0.004 0.000 2.951 25 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 25 T C 0.923 175.640 174.700 0.029 0.000 1.073 25 T CA 0.357 62.467 62.100 0.017 0.000 1.134 25 T CB -0.614 68.266 68.868 0.020 0.000 0.884 25 T HN 0.297 nan 8.240 nan 0.000 0.479 26 N N 3.016 121.752 118.700 0.060 0.000 2.452 26 N HA 0.099 4.839 4.740 -0.000 0.000 0.266 26 N C -2.011 173.511 175.510 0.020 0.000 1.209 26 N CA -1.503 51.602 53.050 0.093 0.000 0.929 26 N CB 1.661 40.300 38.487 0.254 0.000 1.063 26 N HN 0.077 nan 8.380 nan 0.000 0.472 27 P HA -0.051 nan 4.420 nan 0.000 0.223 27 P C 0.378 177.460 177.300 -0.363 0.000 1.151 27 P CA 1.141 64.053 63.100 -0.313 0.000 0.787 27 P CB 0.130 31.550 31.700 -0.468 0.000 0.788 28 H N -2.296 116.669 119.070 -0.174 0.000 2.539 28 H HA 0.226 4.782 4.556 -0.000 0.000 0.267 28 H C 0.171 175.214 175.328 -0.475 0.000 0.982 28 H CA 0.291 56.097 56.048 -0.403 0.000 1.146 28 H CB -0.310 28.925 29.762 -0.878 0.000 1.382 28 H HN 0.197 nan 8.280 nan 0.000 0.577 29 F N 0.517 120.465 119.950 -0.004 0.000 2.563 29 F HA 0.300 4.827 4.527 -0.000 0.000 0.316 29 F C 0.303 176.089 175.800 -0.023 0.000 1.076 29 F CA -0.964 57.038 58.000 0.002 0.000 0.921 29 F CB 2.484 41.468 39.000 -0.026 0.000 1.209 29 F HN -0.162 nan 8.300 nan 0.000 0.462 30 E N 2.685 122.987 120.200 0.171 0.000 2.129 30 E HA 0.305 4.655 4.350 -0.000 0.000 0.268 30 E C -1.357 175.325 176.600 0.135 0.000 0.900 30 E CA -1.050 55.424 56.400 0.122 0.000 0.755 30 E CB 1.504 31.259 29.700 0.092 0.000 1.117 30 E HN 0.557 nan 8.360 nan 0.000 0.410 31 L N 6.595 127.863 121.223 0.074 0.000 2.536 31 L HA 0.053 4.393 4.340 -0.000 0.000 0.282 31 L C -0.173 176.741 176.870 0.074 0.000 1.174 31 L CA 0.566 55.416 54.840 0.018 0.000 0.989 31 L CB -0.385 41.609 42.059 -0.108 0.000 1.311 31 L HN 0.647 nan 8.230 nan 0.000 0.455 32 Y N 4.532 124.816 120.300 -0.027 0.000 2.353 32 Y HA 0.317 4.867 4.550 -0.000 0.000 0.294 32 Y C 0.465 176.343 175.900 -0.037 0.000 1.135 32 Y CA 0.447 58.533 58.100 -0.023 0.000 1.176 32 Y CB 0.454 38.907 38.460 -0.011 0.000 1.124 32 Y HN 0.402 nan 8.280 nan 0.000 0.537 33 K N 0.801 121.141 120.400 -0.101 0.000 2.426 33 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 33 K C -1.744 174.802 176.600 -0.090 0.000 0.941 33 K CA -0.759 55.411 56.287 -0.195 0.000 0.808 33 K CB 2.747 35.117 32.500 -0.216 0.000 1.265 33 K HN -0.018 nan 8.250 nan 0.000 0.432 34 I N 1.855 122.359 120.570 -0.109 0.000 2.534 34 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 34 I C -0.627 175.466 176.117 -0.039 0.000 1.077 34 I CA -1.200 60.058 61.300 -0.070 0.000 1.051 34 I CB 2.211 40.116 38.000 -0.159 0.000 1.234 34 I HN 0.190 nan 8.210 nan 0.000 0.425 35 V N 5.889 125.824 119.914 0.035 0.000 2.455 35 V HA 0.254 4.374 4.120 -0.000 0.000 0.273 35 V C 0.049 176.194 176.094 0.086 0.000 1.045 35 V CA -0.094 62.245 62.300 0.064 0.000 0.976 35 V CB 0.670 32.572 31.823 0.133 0.000 0.993 35 V HN 0.688 nan 8.190 nan 0.000 0.475 36 E N 3.544 123.776 120.200 0.055 0.000 2.260 36 E HA 0.325 4.675 4.350 -0.000 0.000 0.266 36 E C 0.401 177.037 176.600 0.059 0.000 0.887 36 E CA -0.668 55.775 56.400 0.072 0.000 0.777 36 E CB 2.488 32.210 29.700 0.036 0.000 1.205 36 E HN 0.529 nan 8.360 nan 0.000 0.414 37 R N 1.349 121.895 120.500 0.076 0.000 2.092 37 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 37 R C 1.214 177.541 176.300 0.046 0.000 1.119 37 R CA 2.339 58.478 56.100 0.065 0.000 0.970 37 R CB 0.256 30.601 30.300 0.074 0.000 0.864 37 R HN 0.502 nan 8.270 nan 0.000 0.440 38 S N -2.409 113.318 115.700 0.044 0.000 2.648 38 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 38 S C -0.143 174.475 174.600 0.030 0.000 1.034 38 S CA -0.800 57.419 58.200 0.033 0.000 1.376 38 S CB 0.559 63.779 63.200 0.033 0.000 1.227 38 S HN 0.062 nan 8.310 nan 0.000 0.676 39 K N 1.278 121.702 120.400 0.040 0.000 2.267 39 K HA 0.598 4.918 4.320 -0.000 0.000 0.236 39 K C -0.561 176.053 176.600 0.023 0.000 1.030 39 K CA -0.668 55.643 56.287 0.040 0.000 0.930 39 K CB 0.939 33.478 32.500 0.067 0.000 1.182 39 K HN 0.073 nan 8.250 nan 0.000 0.474 40 E N 1.311 121.521 120.200 0.017 0.000 3.843 40 E HA 0.055 4.405 4.350 -0.000 0.000 0.189 40 E C 0.348 176.938 176.600 -0.015 0.000 1.013 40 E CA 0.150 56.539 56.400 -0.018 0.000 1.395 40 E CB 0.163 29.848 29.700 -0.024 0.000 1.136 40 E HN 0.431 nan 8.360 nan 0.000 0.444 41 L N -1.920 119.325 121.223 0.036 0.000 2.554 41 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 41 L C 2.094 178.996 176.870 0.053 0.000 1.137 41 L CA 0.745 55.644 54.840 0.098 0.000 0.863 41 L CB -0.254 41.930 42.059 0.208 0.000 0.985 41 L HN 0.043 nan 8.230 nan 0.000 0.451 42 S N 0.920 116.447 115.700 -0.288 0.000 2.489 42 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 42 S C 1.915 176.394 174.600 -0.201 0.000 0.995 42 S CA 0.574 58.420 58.200 -0.591 0.000 0.934 42 S CB -0.398 62.086 63.200 -1.192 0.000 0.771 42 S HN 0.727 nan 8.310 nan 0.000 0.522 43 K N 1.274 121.590 120.400 -0.140 0.000 2.362 43 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 43 K C 1.839 178.392 176.600 -0.078 0.000 1.046 43 K CA 1.320 57.553 56.287 -0.090 0.000 0.952 43 K CB -0.156 32.300 32.500 -0.074 0.000 0.753 43 K HN 0.453 nan 8.250 nan 0.000 0.466 44 E N 1.885 122.039 120.200 -0.076 0.000 2.001 44 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 44 E C 2.135 178.639 176.600 -0.159 0.000 0.994 44 E CA 1.413 57.763 56.400 -0.084 0.000 0.815 44 E CB -0.027 29.645 29.700 -0.048 0.000 0.770 44 E HN 0.318 nan 8.360 nan 0.000 0.453 45 R N -1.776 118.559 120.500 -0.275 0.000 2.210 45 R HA 0.060 4.400 4.340 -0.000 0.000 0.203 45 R C 0.087 175.910 176.300 -0.795 0.000 1.010 45 R CA 0.417 56.167 56.100 -0.584 0.000 1.008 45 R CB 0.280 30.090 30.300 -0.818 0.000 0.923 45 R HN 0.244 nan 8.270 nan 0.000 0.469 46 Y N -0.305 119.960 120.300 -0.058 0.000 2.562 46 Y HA 0.317 4.867 4.550 -0.000 0.000 0.363 46 Y C -1.907 173.933 175.900 -0.100 0.000 0.991 46 Y CA -2.608 55.445 58.100 -0.079 0.000 1.121 46 Y CB 1.206 39.609 38.460 -0.096 0.000 1.159 46 Y HN 0.027 nan 8.280 nan 0.000 0.651 47 P HA -0.167 nan 4.420 nan 0.000 0.218 47 P C 1.007 178.295 177.300 -0.021 0.000 1.149 47 P CA 1.396 64.480 63.100 -0.028 0.000 0.817 47 P CB 0.584 32.262 31.700 -0.038 0.000 0.785 48 Q N -0.146 119.656 119.800 0.003 0.000 2.364 48 Q HA 0.070 4.410 4.340 -0.000 0.000 0.207 48 Q C 1.223 177.205 176.000 -0.030 0.000 0.970 48 Q CA 0.412 56.213 55.803 -0.003 0.000 0.888 48 Q CB -0.877 27.874 28.738 0.022 0.000 0.951 48 Q HN 0.229 nan 8.270 nan 0.000 0.469 49 A N 0.957 123.755 122.820 -0.038 0.000 2.407 49 A HA 0.312 4.632 4.320 -0.000 0.000 0.248 49 A C -0.006 177.484 177.584 -0.158 0.000 1.082 49 A CA -0.217 51.756 52.037 -0.107 0.000 0.785 49 A CB 0.505 19.444 19.000 -0.102 0.000 1.020 49 A HN 0.102 nan 8.150 nan 0.000 0.489 50 S N 1.335 116.884 115.700 -0.252 0.000 2.438 50 S HA 0.399 4.869 4.470 -0.000 0.000 0.293 50 S C -0.053 174.430 174.600 -0.195 0.000 1.141 50 S CA -0.212 57.849 58.200 -0.232 0.000 1.080 50 S CB 0.354 63.367 63.200 -0.313 0.000 0.978 50 S HN 0.499 nan 8.310 nan 0.000 0.479 51 I N 4.267 124.751 120.570 -0.144 0.000 2.452 51 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 51 I C 0.367 176.427 176.117 -0.095 0.000 1.079 51 I CA -0.319 60.911 61.300 -0.117 0.000 1.387 51 I CB 0.314 38.254 38.000 -0.099 0.000 1.404 51 I HN 0.350 nan 8.210 nan 0.000 0.522 52 V N 4.564 124.430 119.914 -0.080 0.000 3.096 52 V HA 0.594 4.714 4.120 -0.000 0.000 0.319 52 V C 0.728 176.808 176.094 -0.023 0.000 1.103 52 V CA -0.854 61.411 62.300 -0.058 0.000 1.016 52 V CB 2.046 33.826 31.823 -0.072 0.000 1.090 52 V HN 0.624 nan 8.190 nan 0.000 0.449 53 R N 0.696 121.190 120.500 -0.010 0.000 2.254 53 R HA 0.297 4.637 4.340 -0.000 0.000 0.193 53 R C 0.838 177.162 176.300 0.040 0.000 0.929 53 R CA 0.959 57.069 56.100 0.016 0.000 1.038 53 R CB 0.095 30.403 30.300 0.013 0.000 1.009 53 R HN 0.955 nan 8.270 nan 0.000 0.512 54 S N -1.358 114.358 115.700 0.027 0.000 2.599 54 S HA 0.302 4.772 4.470 -0.000 0.000 0.294 54 S C 0.495 175.112 174.600 0.029 0.000 1.094 54 S CA -0.807 57.425 58.200 0.053 0.000 0.931 54 S CB 1.466 64.691 63.200 0.042 0.000 1.093 54 S HN 0.045 nan 8.310 nan 0.000 0.488 55 F N 2.007 121.884 119.950 -0.121 0.000 2.171 55 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 55 F C 2.325 177.988 175.800 -0.228 0.000 1.090 55 F CA 1.818 59.666 58.000 -0.252 0.000 1.293 55 F CB -0.197 38.397 39.000 -0.676 0.000 1.013 55 F HN 0.799 nan 8.300 nan 0.000 0.486 56 K N 0.452 120.765 120.400 -0.145 0.000 2.160 56 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 56 K C 1.811 178.294 176.600 -0.195 0.000 1.047 56 K CA 1.966 58.161 56.287 -0.153 0.000 0.930 56 K CB -0.208 32.270 32.500 -0.035 0.000 0.720 56 K HN 0.420 nan 8.250 nan 0.000 0.450 57 E N 0.239 120.340 120.200 -0.166 0.000 2.338 57 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 57 E C 1.839 178.337 176.600 -0.171 0.000 1.007 57 E CA 0.578 56.898 56.400 -0.133 0.000 0.849 57 E CB 0.079 29.726 29.700 -0.089 0.000 0.774 57 E HN 0.329 nan 8.360 nan 0.000 0.506 58 L N 0.446 121.487 121.223 -0.304 0.000 2.068 58 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 58 L C 2.836 179.546 176.870 -0.268 0.000 1.076 58 L CA 1.537 56.197 54.840 -0.299 0.000 0.753 58 L CB -0.786 40.991 42.059 -0.469 0.000 0.910 58 L HN 0.257 nan 8.230 nan 0.000 0.439 59 T N -3.339 110.993 114.554 -0.371 0.000 2.915 59 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 59 T C 1.528 176.157 174.700 -0.118 0.000 1.071 59 T CA 1.042 63.006 62.100 -0.227 0.000 1.132 59 T CB -0.178 68.562 68.868 -0.213 0.000 0.878 59 T HN 0.334 nan 8.240 nan 0.000 0.479 60 E N 0.944 121.078 120.200 -0.111 0.000 2.299 60 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 60 E C 0.290 176.867 176.600 -0.037 0.000 0.998 60 E CA 0.137 56.500 56.400 -0.061 0.000 0.851 60 E CB 0.121 29.788 29.700 -0.055 0.000 0.795 60 E HN 0.434 nan 8.360 nan 0.000 0.492 61 D N 0.898 121.279 120.400 -0.032 0.000 2.339 61 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 61 D C -1.663 174.635 176.300 -0.003 0.000 1.183 61 D CA -2.322 51.684 54.000 0.011 0.000 0.859 61 D CB 1.246 42.091 40.800 0.075 0.000 1.067 61 D HN -0.066 nan 8.370 nan 0.000 0.484 62 P HA -0.059 nan 4.420 nan 0.000 0.233 62 P C 0.749 178.018 177.300 -0.051 0.000 1.167 62 P CA 0.453 63.537 63.100 -0.026 0.000 0.770 62 P CB 0.630 32.318 31.700 -0.020 0.000 0.837 63 E N -0.048 120.109 120.200 -0.072 0.000 2.358 63 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 63 E C 1.079 177.534 176.600 -0.242 0.000 1.010 63 E CA 0.131 56.428 56.400 -0.172 0.000 0.856 63 E CB -0.151 29.401 29.700 -0.247 0.000 0.795 63 E HN 0.416 nan 8.360 nan 0.000 0.504 64 I N 2.086 122.570 120.570 -0.144 0.000 2.496 64 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 64 I C 1.046 177.129 176.117 -0.056 0.000 1.080 64 I CA 0.092 61.334 61.300 -0.097 0.000 1.404 64 I CB 0.679 38.684 38.000 0.007 0.000 1.403 64 I HN -0.174 nan 8.210 nan 0.000 0.539 65 D N 4.797 125.176 120.400 -0.036 0.000 2.380 65 D HA 0.141 4.781 4.640 -0.000 0.000 0.212 65 D C -0.042 176.288 176.300 0.050 0.000 1.021 65 D CA 0.682 54.681 54.000 -0.002 0.000 0.884 65 D CB 0.932 41.724 40.800 -0.014 0.000 1.001 65 D HN 0.187 nan 8.370 nan 0.000 0.506 66 L N 1.001 122.274 121.223 0.083 0.000 2.436 66 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 66 L C -1.691 175.254 176.870 0.125 0.000 0.974 66 L CA -0.563 54.357 54.840 0.134 0.000 0.826 66 L CB 2.303 44.494 42.059 0.220 0.000 1.291 66 L HN -0.224 nan 8.230 nan 0.000 0.406 67 I N 5.373 126.020 120.570 0.128 0.000 2.406 67 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 67 I C -0.683 175.534 176.117 0.167 0.000 0.999 67 I CA -0.984 60.395 61.300 0.132 0.000 1.124 67 I CB 2.030 40.097 38.000 0.110 0.000 1.289 67 I HN 0.263 nan 8.210 nan 0.000 0.441 68 V N 7.523 127.522 119.914 0.142 0.000 2.353 68 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 68 V C 0.232 176.387 176.094 0.102 0.000 1.049 68 V CA -0.542 61.803 62.300 0.076 0.000 0.896 68 V CB 1.249 33.047 31.823 -0.042 0.000 1.025 68 V HN 0.404 nan 8.190 nan 0.000 0.475 69 V N 6.533 126.511 119.914 0.106 0.000 2.299 69 V HA 0.208 4.328 4.120 -0.000 0.000 0.255 69 V C 0.922 177.034 176.094 0.029 0.000 1.100 69 V CA -0.334 62.039 62.300 0.121 0.000 0.938 69 V CB 0.210 32.094 31.823 0.103 0.000 1.139 69 V HN 1.033 nan 8.190 nan 0.000 0.490 70 N N 1.995 120.754 118.700 0.099 0.000 2.275 70 N HA 0.016 4.756 4.740 -0.000 0.000 0.236 70 N C 0.470 176.121 175.510 0.234 0.000 1.154 70 N CA -0.205 52.939 53.050 0.156 0.000 0.866 70 N CB 0.278 38.840 38.487 0.125 0.000 1.093 70 N HN 0.569 nan 8.380 nan 0.000 0.515 71 T N -1.642 113.056 114.554 0.241 0.000 2.788 71 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 71 T C -2.559 172.232 174.700 0.152 0.000 1.007 71 T CA -1.257 60.953 62.100 0.183 0.000 1.005 71 T CB 0.474 69.430 68.868 0.146 0.000 1.012 71 T HN -0.073 nan 8.240 nan 0.000 0.530 72 P HA 0.136 nan 4.420 nan 0.000 0.269 72 P C 0.422 177.462 177.300 -0.435 0.000 1.217 72 P CA -0.249 62.779 63.100 -0.119 0.000 0.783 72 P CB 0.257 31.900 31.700 -0.096 0.000 0.898 73 D N 0.983 121.076 120.400 -0.512 0.000 2.191 73 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 73 D C 1.463 177.453 176.300 -0.518 0.000 1.003 73 D CA 1.537 55.105 54.000 -0.720 0.000 0.867 73 D CB -0.788 39.844 40.800 -0.280 0.000 0.926 73 D HN 0.541 nan 8.370 nan 0.000 0.450 74 N N 0.638 119.146 118.700 -0.320 0.000 2.381 74 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 74 N C 1.512 176.876 175.510 -0.244 0.000 1.025 74 N CA 1.794 54.714 53.050 -0.217 0.000 0.888 74 N CB -0.641 37.751 38.487 -0.159 0.000 0.965 74 N HN 0.356 nan 8.380 nan 0.000 0.438 75 T N -2.721 111.609 114.554 -0.373 0.000 3.067 75 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 75 T C 1.561 176.051 174.700 -0.350 0.000 1.105 75 T CA 0.325 62.066 62.100 -0.597 0.000 1.104 75 T CB -0.675 67.558 68.868 -1.058 0.000 0.925 75 T HN 0.318 nan 8.240 nan 0.000 0.498 76 H N -0.336 118.615 119.070 -0.199 0.000 2.265 76 H HA -0.145 4.411 4.556 -0.000 0.000 0.295 76 H C 2.106 177.446 175.328 0.021 0.000 1.084 76 H CA 1.869 57.888 56.048 -0.049 0.000 1.261 76 H CB -0.344 29.433 29.762 0.026 0.000 1.360 76 H HN 0.410 nan 8.280 nan 0.000 0.487 77 Y N 1.657 121.979 120.300 0.036 0.000 2.128 77 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 77 Y C 2.583 178.511 175.900 0.047 0.000 1.154 77 Y CA 1.979 60.077 58.100 -0.004 0.000 1.149 77 Y CB -0.291 38.132 38.460 -0.062 0.000 0.976 77 Y HN 0.232 nan 8.280 nan 0.000 0.505 78 E N -1.251 118.884 120.200 -0.108 0.000 2.047 78 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 78 E C 1.904 178.554 176.600 0.083 0.000 0.987 78 E CA 1.501 57.838 56.400 -0.105 0.000 0.799 78 E CB -0.404 29.315 29.700 0.032 0.000 0.752 78 E HN 0.540 nan 8.360 nan 0.000 0.449 79 Y N 0.051 120.260 120.300 -0.150 0.000 2.220 79 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 79 Y C 2.295 178.227 175.900 0.054 0.000 1.129 79 Y CA 0.765 58.721 58.100 -0.241 0.000 1.161 79 Y CB -0.949 37.032 38.460 -0.797 0.000 0.997 79 Y HN 0.161 nan 8.280 nan 0.000 0.522 80 A N -0.101 122.837 122.820 0.196 0.000 1.898 80 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 80 A C 2.641 180.303 177.584 0.129 0.000 1.181 80 A CA 1.620 53.774 52.037 0.195 0.000 0.620 80 A CB -1.380 17.739 19.000 0.198 0.000 0.819 80 A HN 0.432 nan 8.150 nan 0.000 0.442 81 G N -0.503 108.300 108.800 0.006 0.000 2.446 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 81 G C 1.654 176.564 174.900 0.018 0.000 1.168 81 G CA 1.288 46.346 45.100 -0.070 0.000 0.771 81 G HN 0.454 nan 8.290 nan 0.000 0.551 82 M N 0.597 120.244 119.600 0.079 0.000 2.117 82 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 82 M C 3.008 179.377 176.300 0.114 0.000 1.065 82 M CA 1.433 56.803 55.300 0.118 0.000 1.114 82 M CB -0.140 32.587 32.600 0.212 0.000 1.361 82 M HN 0.345 nan 8.290 nan 0.000 0.408 83 A N 0.126 123.050 122.820 0.174 0.000 1.929 83 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 83 A C 2.031 179.667 177.584 0.087 0.000 1.176 83 A CA 1.087 53.197 52.037 0.121 0.000 0.628 83 A CB -0.737 18.381 19.000 0.197 0.000 0.816 83 A HN 0.433 nan 8.150 nan 0.000 0.444 84 L N -0.757 120.524 121.223 0.097 0.000 2.056 84 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 84 L C 2.535 179.439 176.870 0.057 0.000 1.078 84 L CA 1.592 56.480 54.840 0.081 0.000 0.749 84 L CB -0.599 41.516 42.059 0.093 0.000 0.901 84 L HN 0.438 nan 8.230 nan 0.000 0.433 85 E N 0.152 120.381 120.200 0.048 0.000 2.153 85 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 85 E C 1.932 178.548 176.600 0.026 0.000 0.988 85 E CA 1.082 57.502 56.400 0.034 0.000 0.811 85 E CB -0.101 29.616 29.700 0.028 0.000 0.746 85 E HN 0.477 nan 8.360 nan 0.000 0.466 86 A N 0.048 122.883 122.820 0.024 0.000 2.278 86 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 86 A C 1.440 179.030 177.584 0.010 0.000 1.213 86 A CA 0.635 52.678 52.037 0.009 0.000 0.840 86 A CB -0.240 18.755 19.000 -0.008 0.000 0.866 86 A HN 0.287 nan 8.150 nan 0.000 0.489 87 G N -0.585 108.228 108.800 0.023 0.000 2.182 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 87 G C -0.111 174.803 174.900 0.025 0.000 1.042 87 G CA 0.524 45.638 45.100 0.023 0.000 0.775 87 G HN 0.524 nan 8.290 nan 0.000 0.501 88 K N 0.558 120.979 120.400 0.036 0.000 2.156 88 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 88 K C 0.447 177.090 176.600 0.072 0.000 0.950 88 K CA -0.880 55.434 56.287 0.044 0.000 0.849 88 K CB 0.762 33.284 32.500 0.036 0.000 1.100 88 K HN 0.189 nan 8.250 nan 0.000 0.434 89 N N 0.664 119.412 118.700 0.080 0.000 2.482 89 N HA 0.185 4.925 4.740 -0.000 0.000 0.260 89 N C -0.866 174.719 175.510 0.124 0.000 1.236 89 N CA -0.078 53.034 53.050 0.104 0.000 0.938 89 N CB 1.030 39.583 38.487 0.109 0.000 1.128 89 N HN 0.076 nan 8.380 nan 0.000 0.448 90 V N 1.656 121.650 119.914 0.134 0.000 2.638 90 V HA 0.266 4.386 4.120 -0.000 0.000 0.306 90 V C -0.175 176.010 176.094 0.152 0.000 1.052 90 V CA -0.827 61.564 62.300 0.153 0.000 0.885 90 V CB 2.284 34.207 31.823 0.166 0.000 0.999 90 V HN 0.287 nan 8.190 nan 0.000 0.424 91 V N 5.575 125.591 119.914 0.169 0.000 2.370 91 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 91 V C -0.201 175.969 176.094 0.127 0.000 1.029 91 V CA -0.411 62.002 62.300 0.188 0.000 0.870 91 V CB 1.785 33.760 31.823 0.254 0.000 0.984 91 V HN 0.631 nan 8.190 nan 0.000 0.451 92 V N 4.147 124.126 119.914 0.108 0.000 2.513 92 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 92 V C 0.203 176.297 176.094 -0.001 0.000 1.035 92 V CA -0.925 61.373 62.300 -0.003 0.000 0.889 92 V CB 1.710 33.583 31.823 0.082 0.000 0.988 92 V HN 0.840 nan 8.190 nan 0.000 0.440 93 E N 1.866 122.003 120.200 -0.105 0.000 2.392 93 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 93 E C -0.209 176.469 176.600 0.131 0.000 1.108 93 E CA -0.497 55.960 56.400 0.095 0.000 0.916 93 E CB 1.043 30.872 29.700 0.216 0.000 0.989 93 E HN 0.477 nan 8.360 nan 0.000 0.432 94 K N 2.793 123.294 120.400 0.168 0.000 2.368 94 K HA 0.130 4.450 4.320 -0.000 0.000 0.282 94 K C -2.128 174.615 176.600 0.239 0.000 1.035 94 K CA -1.432 54.957 56.287 0.169 0.000 0.973 94 K CB 0.442 32.970 32.500 0.047 0.000 0.957 94 K HN 0.230 nan 8.250 nan 0.000 0.474 95 P HA -0.003 nan 4.420 nan 0.000 0.279 95 P C 0.080 177.632 177.300 0.420 0.000 1.239 95 P CA -0.364 62.894 63.100 0.263 0.000 0.789 95 P CB 0.595 32.420 31.700 0.208 0.000 0.933 96 F N 2.835 122.896 119.950 0.184 0.000 2.084 96 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 96 F C 0.609 176.539 175.800 0.216 0.000 1.111 96 F CA 1.761 59.859 58.000 0.163 0.000 1.224 96 F CB -0.590 38.472 39.000 0.104 0.000 0.991 96 F HN 0.403 nan 8.300 nan 0.000 0.471 97 T N -2.729 111.697 114.554 -0.212 0.000 2.865 97 T HA 0.379 4.729 4.350 -0.000 0.000 0.294 97 T C 0.845 175.480 174.700 -0.108 0.000 1.119 97 T CA -0.148 61.808 62.100 -0.240 0.000 1.007 97 T CB 1.178 69.749 68.868 -0.494 0.000 1.225 97 T HN 0.183 nan 8.240 nan 0.000 0.515 98 S N 0.274 115.900 115.700 -0.123 0.000 2.371 98 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 98 S C 1.163 175.689 174.600 -0.124 0.000 1.029 98 S CA 0.952 59.086 58.200 -0.109 0.000 0.978 98 S CB -0.977 62.151 63.200 -0.120 0.000 0.833 98 S HN 1.268 nan 8.310 nan 0.000 0.466 99 T N -2.189 112.263 114.554 -0.170 0.000 2.949 99 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 99 T C 0.833 175.453 174.700 -0.134 0.000 1.034 99 T CA -0.218 61.795 62.100 -0.146 0.000 1.018 99 T CB 1.345 70.117 68.868 -0.159 0.000 1.135 99 T HN 0.045 nan 8.240 nan 0.000 0.532 100 T N 0.473 114.979 114.554 -0.081 0.000 2.857 100 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 100 T C 1.746 176.418 174.700 -0.047 0.000 1.048 100 T CA 0.990 63.069 62.100 -0.035 0.000 1.139 100 T CB -0.201 68.665 68.868 -0.002 0.000 0.874 100 T HN 0.604 nan 8.240 nan 0.000 0.455 101 K N 1.148 121.503 120.400 -0.075 0.000 2.217 101 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 101 K C 2.540 179.081 176.600 -0.098 0.000 1.051 101 K CA 0.878 57.125 56.287 -0.067 0.000 0.952 101 K CB -0.019 32.440 32.500 -0.068 0.000 0.736 101 K HN 0.580 nan 8.250 nan 0.000 0.453 102 Q N -0.756 118.925 119.800 -0.199 0.000 2.398 102 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 102 Q C 1.836 177.745 176.000 -0.152 0.000 0.932 102 Q CA 0.901 56.534 55.803 -0.284 0.000 0.916 102 Q CB 0.145 28.407 28.738 -0.794 0.000 1.024 102 Q HN 0.159 nan 8.270 nan 0.000 0.504 103 G N 1.907 110.588 108.800 -0.199 0.000 2.404 103 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 103 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 103 G C 1.205 176.214 174.900 0.182 0.000 1.174 103 G CA 0.644 45.622 45.100 -0.202 0.000 0.780 103 G HN 0.410 nan 8.290 nan 0.000 0.537 104 E N 0.072 120.347 120.200 0.125 0.000 2.204 104 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 104 E C 2.218 178.898 176.600 0.132 0.000 0.990 104 E CA 0.779 57.260 56.400 0.134 0.000 0.821 104 E CB -0.020 29.727 29.700 0.079 0.000 0.750 104 E HN 0.642 nan 8.360 nan 0.000 0.477 105 E N 0.982 121.256 120.200 0.122 0.000 2.072 105 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 105 E C 2.112 178.822 176.600 0.183 0.000 0.982 105 E CA 0.478 56.964 56.400 0.143 0.000 0.803 105 E CB 0.100 29.896 29.700 0.161 0.000 0.755 105 E HN 0.224 nan 8.360 nan 0.000 0.453 106 L N 0.720 122.085 121.223 0.237 0.000 2.141 106 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 106 L C 2.499 179.517 176.870 0.246 0.000 1.094 106 L CA 0.721 55.715 54.840 0.257 0.000 0.763 106 L CB -0.313 41.950 42.059 0.340 0.000 0.908 106 L HN 0.255 nan 8.230 nan 0.000 0.437 107 I N 0.006 120.735 120.570 0.264 0.000 2.202 107 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 107 I C 2.809 179.002 176.117 0.127 0.000 1.091 107 I CA 1.205 62.619 61.300 0.189 0.000 1.368 107 I CB -0.398 37.708 38.000 0.176 0.000 1.058 107 I HN 0.173 nan 8.210 nan 0.000 0.410 108 A N 0.541 123.431 122.820 0.116 0.000 1.933 108 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 108 A C 2.237 179.871 177.584 0.083 0.000 1.175 108 A CA 1.517 53.606 52.037 0.086 0.000 0.628 108 A CB -0.735 18.312 19.000 0.078 0.000 0.814 108 A HN 0.397 nan 8.150 nan 0.000 0.444 109 L N -0.365 120.918 121.223 0.099 0.000 2.056 109 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 109 L C 2.615 179.536 176.870 0.085 0.000 1.078 109 L CA 2.193 57.086 54.840 0.088 0.000 0.749 109 L CB -0.750 41.365 42.059 0.094 0.000 0.901 109 L HN 0.308 nan 8.230 nan 0.000 0.433 110 A N -0.802 122.079 122.820 0.102 0.000 1.969 110 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 110 A C 2.443 180.077 177.584 0.084 0.000 1.169 110 A CA 1.697 53.794 52.037 0.100 0.000 0.635 110 A CB -0.573 18.500 19.000 0.123 0.000 0.810 110 A HN 0.487 nan 8.150 nan 0.000 0.445 111 K N 0.038 120.483 120.400 0.076 0.000 2.057 111 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 111 K C 2.153 178.782 176.600 0.049 0.000 1.050 111 K CA 1.670 57.992 56.287 0.058 0.000 0.935 111 K CB -0.178 32.349 32.500 0.046 0.000 0.715 111 K HN 0.457 nan 8.250 nan 0.000 0.439 112 K N 0.922 121.352 120.400 0.050 0.000 2.026 112 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 112 K C 1.427 178.050 176.600 0.038 0.000 1.048 112 K CA 1.490 57.802 56.287 0.041 0.000 0.929 112 K CB 0.130 32.656 32.500 0.043 0.000 0.713 112 K HN 0.034 nan 8.250 nan 0.000 0.439 113 K N -0.563 119.864 120.400 0.045 0.000 2.444 113 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 113 K C 0.413 177.037 176.600 0.039 0.000 1.024 113 K CA 0.570 56.881 56.287 0.040 0.000 1.077 113 K CB 0.569 33.095 32.500 0.043 0.000 0.833 113 K HN 0.450 nan 8.250 nan 0.000 0.517 114 G N 2.342 111.169 108.800 0.045 0.000 2.314 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 114 G C -0.224 174.711 174.900 0.058 0.000 1.059 114 G CA 0.122 45.250 45.100 0.046 0.000 0.982 114 G HN 0.165 nan 8.290 nan 0.000 0.505 115 L N -0.748 120.521 121.223 0.077 0.000 2.333 115 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 115 L C 0.856 177.802 176.870 0.127 0.000 1.010 115 L CA -1.186 53.709 54.840 0.091 0.000 0.818 115 L CB 1.912 44.020 42.059 0.083 0.000 1.306 115 L HN 0.292 nan 8.230 nan 0.000 0.430 116 M N 2.931 122.616 119.600 0.141 0.000 2.200 116 M HA 0.278 4.758 4.480 -0.000 0.000 0.355 116 M C -1.308 175.063 176.300 0.118 0.000 1.283 116 M CA -0.427 54.966 55.300 0.154 0.000 1.124 116 M CB 0.848 33.546 32.600 0.162 0.000 1.625 116 M HN 0.417 nan 8.290 nan 0.000 0.463 117 L N 5.509 126.798 121.223 0.109 0.000 2.366 117 L HA 0.423 4.763 4.340 -0.000 0.000 0.266 117 L C -0.884 175.997 176.870 0.018 0.000 1.010 117 L CA 0.222 55.114 54.840 0.087 0.000 0.879 117 L CB 1.421 43.545 42.059 0.108 0.000 1.228 117 L HN 0.709 nan 8.230 nan 0.000 0.439 118 S N 3.584 119.300 115.700 0.026 0.000 2.525 118 S HA 0.799 5.269 4.470 -0.000 0.000 0.290 118 S C -0.769 173.875 174.600 0.074 0.000 1.152 118 S CA -0.526 57.690 58.200 0.028 0.000 1.072 118 S CB 1.309 64.550 63.200 0.069 0.000 1.027 118 S HN 0.373 nan 8.310 nan 0.000 0.500 119 V N 5.457 125.398 119.914 0.045 0.000 2.384 119 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 119 V C -0.684 175.478 176.094 0.112 0.000 1.020 119 V CA -0.801 61.519 62.300 0.034 0.000 0.850 119 V CB 0.824 32.571 31.823 -0.126 0.000 0.987 119 V HN 0.895 nan 8.190 nan 0.000 0.436 120 Y N 4.482 124.738 120.300 -0.075 0.000 2.319 120 Y HA 0.427 4.977 4.550 -0.000 0.000 0.328 120 Y C 0.324 176.098 175.900 -0.210 0.000 1.133 120 Y CA -0.143 57.745 58.100 -0.353 0.000 1.265 120 Y CB 0.874 39.089 38.460 -0.408 0.000 1.218 120 Y HN 0.624 nan 8.280 nan 0.000 0.508 121 Q N 5.194 124.412 119.800 -0.970 0.000 2.444 121 Q HA 0.121 4.461 4.340 -0.000 0.000 0.251 121 Q C 0.276 175.731 176.000 -0.908 0.000 0.939 121 Q CA -0.517 54.854 55.803 -0.719 0.000 0.740 121 Q CB 0.983 29.503 28.738 -0.364 0.000 1.308 121 Q HN 0.913 nan 8.270 nan 0.000 0.461 122 N N 1.100 119.205 118.700 -0.991 0.000 2.289 122 N HA -0.197 4.543 4.740 -0.000 0.000 0.184 122 N C 1.130 176.541 175.510 -0.165 0.000 1.016 122 N CA 0.976 53.630 53.050 -0.660 0.000 0.872 122 N CB 0.203 37.993 38.487 -1.162 0.000 0.973 122 N HN 0.276 nan 8.380 nan 0.000 0.433 123 R N 0.523 120.859 120.500 -0.274 0.000 2.235 123 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 123 R C 1.720 177.872 176.300 -0.247 0.000 1.059 123 R CA 0.901 56.884 56.100 -0.194 0.000 0.997 123 R CB -0.431 29.690 30.300 -0.298 0.000 0.884 123 R HN 0.686 nan 8.270 nan 0.000 0.462 124 R N -1.232 118.996 120.500 -0.454 0.000 2.313 124 R HA -0.012 4.328 4.340 -0.000 0.000 0.199 124 R C 0.571 176.500 176.300 -0.619 0.000 0.958 124 R CA 0.482 56.220 56.100 -0.603 0.000 1.047 124 R CB -0.248 29.606 30.300 -0.743 0.000 0.955 124 R HN 0.140 nan 8.270 nan 0.000 0.481 125 W N 0.844 122.109 121.300 -0.059 0.000 3.132 125 W HA 0.341 5.001 4.660 -0.000 0.000 0.364 125 W C -0.551 175.712 176.519 -0.426 0.000 1.129 125 W CA -1.008 56.185 57.345 -0.254 0.000 1.815 125 W CB 0.416 29.638 29.460 -0.396 0.000 1.099 125 W HN -0.106 nan 8.180 nan 0.000 0.605 126 D N 0.636 121.051 120.400 0.023 0.000 2.455 126 D HA 0.098 4.738 4.640 -0.000 0.000 0.241 126 D C 1.502 177.873 176.300 0.118 0.000 1.138 126 D CA 0.487 54.568 54.000 0.135 0.000 0.877 126 D CB 1.430 42.371 40.800 0.234 0.000 1.187 126 D HN 0.059 nan 8.370 nan 0.000 0.451 127 A N 3.578 126.474 122.820 0.127 0.000 1.917 127 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 127 A C 1.687 179.339 177.584 0.114 0.000 1.182 127 A CA 2.194 54.294 52.037 0.104 0.000 0.633 127 A CB -0.407 18.677 19.000 0.141 0.000 0.819 127 A HN 0.711 nan 8.150 nan 0.000 0.448 128 D N -1.468 119.056 120.400 0.206 0.000 2.149 128 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 128 D C 1.655 178.014 176.300 0.099 0.000 0.972 128 D CA 1.219 55.363 54.000 0.241 0.000 0.835 128 D CB -0.753 40.303 40.800 0.427 0.000 0.966 128 D HN 0.408 nan 8.370 nan 0.000 0.476 129 F N 1.165 121.108 119.950 -0.012 0.000 2.206 129 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 129 F C 2.042 177.712 175.800 -0.216 0.000 1.090 129 F CA 0.787 58.678 58.000 -0.181 0.000 1.323 129 F CB -0.223 38.761 39.000 -0.028 0.000 1.028 129 F HN -0.107 nan 8.300 nan 0.000 0.492 130 L N -0.645 120.440 121.223 -0.229 0.000 2.141 130 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 130 L C 2.234 178.934 176.870 -0.283 0.000 1.094 130 L CA 1.536 56.192 54.840 -0.307 0.000 0.763 130 L CB -1.159 40.825 42.059 -0.125 0.000 0.908 130 L HN 0.115 nan 8.230 nan 0.000 0.437 131 T N -0.489 113.941 114.554 -0.206 0.000 2.777 131 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 131 T C 2.070 176.555 174.700 -0.358 0.000 1.040 131 T CA 1.153 63.141 62.100 -0.187 0.000 1.141 131 T CB -0.190 68.638 68.868 -0.066 0.000 0.868 131 T HN 0.037 nan 8.240 nan 0.000 0.444 132 V N 1.801 121.430 119.914 -0.476 0.000 2.282 132 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 132 V C 2.688 178.491 176.094 -0.485 0.000 1.057 132 V CA 1.741 63.708 62.300 -0.554 0.000 1.032 132 V CB -0.570 30.848 31.823 -0.675 0.000 0.645 132 V HN 0.418 nan 8.190 nan 0.000 0.447 133 R N -0.216 119.937 120.500 -0.577 0.000 2.096 133 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 133 R C 2.131 178.237 176.300 -0.324 0.000 1.139 133 R CA 2.115 57.919 56.100 -0.492 0.000 0.952 133 R CB -0.624 29.337 30.300 -0.565 0.000 0.854 133 R HN 0.589 nan 8.270 nan 0.000 0.436 134 D N 0.452 120.684 120.400 -0.280 0.000 2.144 134 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 134 D C 1.812 178.003 176.300 -0.181 0.000 0.978 134 D CA 0.906 54.797 54.000 -0.182 0.000 0.833 134 D CB 0.028 40.755 40.800 -0.121 0.000 0.961 134 D HN 0.126 nan 8.370 nan 0.000 0.470 135 I N 0.004 120.409 120.570 -0.274 0.000 2.226 135 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 135 I C 2.293 178.272 176.117 -0.229 0.000 1.100 135 I CA 0.707 61.807 61.300 -0.333 0.000 1.374 135 I CB -0.106 37.545 38.000 -0.582 0.000 1.057 135 I HN 0.123 nan 8.210 nan 0.000 0.413 136 L N 0.106 121.199 121.223 -0.217 0.000 2.027 136 L HA -0.177 4.162 4.340 -0.000 0.000 0.206 136 L C 2.860 179.656 176.870 -0.122 0.000 1.074 136 L CA 1.276 56.027 54.840 -0.148 0.000 0.745 136 L CB -0.869 41.095 42.059 -0.158 0.000 0.898 136 L HN 0.234 nan 8.230 nan 0.000 0.433 137 A N 0.348 123.084 122.820 -0.141 0.000 1.917 137 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 137 A C 2.203 179.740 177.584 -0.078 0.000 1.182 137 A CA 1.781 53.755 52.037 -0.106 0.000 0.633 137 A CB -0.375 18.559 19.000 -0.111 0.000 0.819 137 A HN 0.354 nan 8.150 nan 0.000 0.448 138 K N -0.090 120.260 120.400 -0.083 0.000 2.487 138 K HA 0.149 4.469 4.320 -0.000 0.000 0.192 138 K C 0.195 176.761 176.600 -0.056 0.000 1.027 138 K CA 0.544 56.795 56.287 -0.060 0.000 1.054 138 K CB 0.081 32.551 32.500 -0.050 0.000 0.824 138 K HN 0.340 nan 8.250 nan 0.000 0.510 139 S N 1.011 116.673 115.700 -0.064 0.000 3.521 139 S HA -0.163 4.307 4.470 -0.000 0.000 0.362 139 S C 0.891 175.460 174.600 -0.051 0.000 1.044 139 S CA 0.227 58.397 58.200 -0.050 0.000 1.091 139 S CB -1.727 61.455 63.200 -0.030 0.000 0.908 139 S HN 0.357 nan 8.310 nan 0.000 0.473 140 L N -1.049 120.126 121.223 -0.081 0.000 2.265 140 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 140 L C 1.712 178.547 176.870 -0.057 0.000 1.117 140 L CA 0.915 55.706 54.840 -0.081 0.000 0.782 140 L CB -0.239 41.727 42.059 -0.155 0.000 0.914 140 L HN 0.366 nan 8.230 nan 0.000 0.441 141 L N -0.778 120.413 121.223 -0.052 0.000 2.628 141 L HA 0.310 4.650 4.340 -0.000 0.000 0.229 141 L C 1.315 178.182 176.870 -0.005 0.000 1.137 141 L CA 0.719 55.547 54.840 -0.020 0.000 0.909 141 L CB -0.689 41.364 42.059 -0.012 0.000 1.137 141 L HN 0.292 nan 8.230 nan 0.000 0.470 142 G N 0.560 109.354 108.800 -0.011 0.000 2.509 142 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.259 142 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.259 142 G C 0.300 175.200 174.900 0.000 0.000 1.169 142 G CA 0.108 45.205 45.100 -0.004 0.000 0.953 142 G HN 0.363 nan 8.290 nan 0.000 0.563 143 R N 0.199 120.703 120.500 0.006 0.000 2.234 143 R HA 0.517 4.857 4.340 -0.000 0.000 0.324 143 R C 0.234 176.546 176.300 0.021 0.000 1.054 143 R CA -0.706 55.401 56.100 0.012 0.000 0.912 143 R CB 0.421 30.726 30.300 0.008 0.000 1.030 143 R HN 0.696 nan 8.270 nan 0.000 0.455 144 L N 5.806 127.048 121.223 0.032 0.000 2.453 144 L HA 0.008 4.348 4.340 -0.000 0.000 0.272 144 L C 0.760 177.647 176.870 0.027 0.000 1.182 144 L CA 0.514 55.383 54.840 0.048 0.000 0.858 144 L CB 1.641 43.751 42.059 0.086 0.000 1.120 144 L HN 0.717 nan 8.230 nan 0.000 0.474 145 V N 0.481 120.417 119.914 0.036 0.000 3.572 145 V HA 0.448 4.568 4.120 -0.000 0.000 0.260 145 V C 0.284 176.383 176.094 0.008 0.000 1.324 145 V CA 0.177 62.484 62.300 0.013 0.000 1.068 145 V CB -0.044 31.789 31.823 0.017 0.000 0.837 145 V HN 0.816 nan 8.190 nan 0.000 0.450 146 E N -0.412 119.826 120.200 0.063 0.000 2.321 146 E HA 0.505 4.855 4.350 -0.000 0.000 0.278 146 E C -2.254 174.430 176.600 0.140 0.000 0.902 146 E CA -0.819 55.634 56.400 0.088 0.000 0.758 146 E CB 2.657 32.452 29.700 0.160 0.000 1.213 146 E HN 0.367 nan 8.360 nan 0.000 0.426 147 Y N 2.701 122.983 120.300 -0.029 0.000 2.346 147 Y HA 0.443 4.993 4.550 -0.000 0.000 0.332 147 Y C -1.389 174.550 175.900 0.065 0.000 0.985 147 Y CA -0.433 57.693 58.100 0.042 0.000 1.112 147 Y CB 1.591 40.079 38.460 0.048 0.000 1.170 147 Y HN 0.498 nan 8.280 nan 0.000 0.447 148 E N 3.485 123.487 120.200 -0.330 0.000 2.234 148 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 148 E C -1.419 174.874 176.600 -0.511 0.000 0.877 148 E CA -0.951 55.266 56.400 -0.306 0.000 0.758 148 E CB 2.126 31.734 29.700 -0.154 0.000 1.170 148 E HN 0.421 nan 8.360 nan 0.000 0.415 149 S N 2.089 117.507 115.700 -0.470 0.000 2.733 149 S HA 0.494 4.964 4.470 -0.000 0.000 0.294 149 S C -1.089 173.199 174.600 -0.519 0.000 1.149 149 S CA -0.526 57.318 58.200 -0.592 0.000 1.034 149 S CB 0.899 63.815 63.200 -0.473 0.000 1.015 149 S HN 0.538 nan 8.310 nan 0.000 0.486 150 T N 2.102 116.294 114.554 -0.603 0.000 2.893 150 T HA 0.713 5.063 4.350 -0.000 0.000 0.293 150 T C -1.244 173.146 174.700 -0.517 0.000 1.027 150 T CA -0.565 61.240 62.100 -0.492 0.000 0.988 150 T CB 0.831 69.499 68.868 -0.333 0.000 1.043 150 T HN 0.275 nan 8.240 nan 0.000 0.461 151 F N 2.304 122.076 119.950 -0.296 0.000 2.334 151 F HA 0.655 5.182 4.527 -0.000 0.000 0.367 151 F C 0.714 176.363 175.800 -0.251 0.000 1.115 151 F CA -1.176 56.677 58.000 -0.246 0.000 1.116 151 F CB 0.879 39.751 39.000 -0.213 0.000 1.230 151 F HN 0.937 nan 8.300 nan 0.000 0.484 152 A N 5.079 127.912 122.820 0.023 0.000 2.249 152 A HA 0.821 5.141 4.320 -0.000 0.000 0.314 152 A C -0.067 177.533 177.584 0.027 0.000 1.290 152 A CA -0.529 51.506 52.037 -0.003 0.000 0.893 152 A CB 0.327 19.340 19.000 0.023 0.000 1.165 152 A HN 0.696 nan 8.150 nan 0.000 0.530 153 R N 0.515 121.015 120.500 0.000 0.000 2.854 153 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 153 R C -1.892 174.539 176.300 0.218 0.000 0.994 153 R CA -0.585 55.565 56.100 0.082 0.000 0.945 153 R CB 1.470 31.783 30.300 0.021 0.000 1.194 153 R HN 0.679 nan 8.270 nan 0.000 0.476 154 Y N 1.398 121.766 120.300 0.114 0.000 2.338 154 Y HA 0.627 5.177 4.550 -0.000 0.000 0.328 154 Y C -1.215 174.760 175.900 0.126 0.000 0.965 154 Y CA -0.708 57.461 58.100 0.115 0.000 1.208 154 Y CB 1.109 39.610 38.460 0.068 0.000 1.132 154 Y HN 0.492 nan 8.280 nan 0.000 0.469 155 R N 4.462 124.728 120.500 -0.390 0.000 2.523 155 R HA 0.368 4.708 4.340 -0.000 0.000 0.278 155 R C -1.272 174.783 176.300 -0.407 0.000 1.150 155 R CA -0.393 55.485 56.100 -0.369 0.000 0.987 155 R CB 1.051 31.253 30.300 -0.163 0.000 1.232 155 R HN 0.742 nan 8.270 nan 0.000 0.424 173 L N 1.844 123.217 121.223 0.249 0.000 2.042 173 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 173 L C 2.965 179.985 176.870 0.251 0.000 1.076 173 L CA 2.972 57.966 54.840 0.258 0.000 0.749 173 L CB -0.554 41.658 42.059 0.255 0.000 0.893 173 L HN 0.650 nan 8.230 nan 0.000 0.432 174 T N -1.975 112.652 114.554 0.122 0.000 2.720 174 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 174 T C 1.692 176.313 174.700 -0.131 0.000 1.037 174 T CA 1.913 63.802 62.100 -0.352 0.000 1.144 174 T CB -0.516 67.960 68.868 -0.653 0.000 0.864 174 T HN 0.441 nan 8.240 nan 0.000 0.444 175 Y N 1.867 122.196 120.300 0.049 0.000 2.184 175 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 175 Y C 2.397 178.266 175.900 -0.052 0.000 1.129 175 Y CA 1.170 59.291 58.100 0.035 0.000 1.144 175 Y CB -0.183 38.323 38.460 0.076 0.000 0.995 175 Y HN 0.166 nan 8.280 nan 0.000 0.513 176 N N -0.165 118.531 118.700 -0.007 0.000 2.135 176 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 176 N C 1.605 176.992 175.510 -0.205 0.000 1.027 176 N CA 1.651 54.636 53.050 -0.109 0.000 0.849 176 N CB 0.003 38.529 38.487 0.063 0.000 1.002 176 N HN 0.362 nan 8.380 nan 0.000 0.425 177 L N -0.293 120.907 121.223 -0.038 0.000 2.425 177 L HA 0.190 4.530 4.340 -0.000 0.000 0.215 177 L C 2.488 179.460 176.870 0.170 0.000 1.065 177 L CA 0.179 55.081 54.840 0.104 0.000 0.842 177 L CB -0.458 41.724 42.059 0.204 0.000 1.033 177 L HN 0.122 nan 8.230 nan 0.000 0.474 178 G N 0.946 109.733 108.800 -0.021 0.000 2.469 178 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 178 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 178 G C 1.778 176.538 174.900 -0.235 0.000 1.150 178 G CA 1.269 46.180 45.100 -0.315 0.000 0.763 178 G HN 0.486 nan 8.290 nan 0.000 0.561 179 S N 0.539 116.047 115.700 -0.320 0.000 2.365 179 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 179 S C 2.089 176.534 174.600 -0.258 0.000 1.039 179 S CA 1.758 59.750 58.200 -0.346 0.000 1.033 179 S CB -0.819 62.070 63.200 -0.518 0.000 0.887 179 S HN 0.557 nan 8.310 nan 0.000 0.447 180 H N 2.039 121.070 119.070 -0.064 0.000 2.321 180 H HA 0.122 4.678 4.556 -0.000 0.000 0.300 180 H C 2.313 177.589 175.328 -0.086 0.000 1.087 180 H CA 1.530 57.549 56.048 -0.049 0.000 1.319 180 H CB -0.657 29.175 29.762 0.117 0.000 1.379 180 H HN 0.384 nan 8.280 nan 0.000 0.501 181 L N 0.037 121.315 121.223 0.092 0.000 2.056 181 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 181 L C 2.643 179.510 176.870 -0.005 0.000 1.078 181 L CA 0.785 55.619 54.840 -0.010 0.000 0.749 181 L CB -0.418 41.633 42.059 -0.013 0.000 0.901 181 L HN 0.125 nan 8.230 nan 0.000 0.433 182 I N 0.340 120.885 120.570 -0.041 0.000 2.179 182 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 182 I C 2.295 178.375 176.117 -0.061 0.000 1.088 182 I CA 1.697 62.968 61.300 -0.049 0.000 1.357 182 I CB -0.321 37.623 38.000 -0.094 0.000 1.051 182 I HN 0.295 nan 8.210 nan 0.000 0.409 183 D N 0.494 120.833 120.400 -0.102 0.000 2.116 183 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 183 D C 2.213 178.406 176.300 -0.179 0.000 0.998 183 D CA 1.700 55.620 54.000 -0.134 0.000 0.836 183 D CB -0.015 40.689 40.800 -0.161 0.000 0.951 183 D HN 0.312 nan 8.370 nan 0.000 0.449 184 Q N -0.434 119.206 119.800 -0.266 0.000 2.050 184 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 184 Q C 2.298 178.231 176.000 -0.113 0.000 0.980 184 Q CA 1.496 57.035 55.803 -0.439 0.000 0.840 184 Q CB -0.248 28.074 28.738 -0.694 0.000 0.898 184 Q HN 0.406 nan 8.270 nan 0.000 0.424 185 A N 0.830 123.643 122.820 -0.011 0.000 1.902 185 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 185 A C 2.017 179.603 177.584 0.003 0.000 1.181 185 A CA 1.225 53.285 52.037 0.039 0.000 0.623 185 A CB -0.671 18.436 19.000 0.179 0.000 0.818 185 A HN 0.320 nan 8.150 nan 0.000 0.443 186 I N -0.579 119.984 120.570 -0.011 0.000 2.179 186 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 186 I C 2.688 178.764 176.117 -0.069 0.000 1.088 186 I CA 1.218 62.509 61.300 -0.015 0.000 1.357 186 I CB -0.383 37.604 38.000 -0.022 0.000 1.051 186 I HN 0.316 nan 8.210 nan 0.000 0.409 187 Q N 0.510 120.253 119.800 -0.096 0.000 2.135 187 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 187 Q C 2.315 178.189 176.000 -0.209 0.000 0.981 187 Q CA 1.645 57.384 55.803 -0.107 0.000 0.856 187 Q CB -0.351 28.358 28.738 -0.049 0.000 0.902 187 Q HN 0.566 nan 8.270 nan 0.000 0.425 188 L N -1.908 119.075 121.223 -0.400 0.000 2.162 188 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 188 L C 1.257 177.627 176.870 -0.833 0.000 1.086 188 L CA 0.682 55.022 54.840 -0.834 0.000 0.778 188 L CB -0.070 41.058 42.059 -1.551 0.000 0.928 188 L HN 0.088 nan 8.230 nan 0.000 0.446 189 F N -0.864 119.017 119.950 -0.115 0.000 2.817 189 F HA 0.500 5.027 4.527 -0.000 0.000 0.333 189 F C 1.252 177.021 175.800 -0.051 0.000 1.085 189 F CA -0.043 57.901 58.000 -0.092 0.000 1.170 189 F CB -0.061 38.868 39.000 -0.119 0.000 1.066 189 F HN 0.038 nan 8.300 nan 0.000 0.564 190 G N 1.163 110.006 108.800 0.073 0.000 2.728 190 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.294 190 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.294 190 G C -0.440 174.500 174.900 0.066 0.000 1.342 190 G CA -0.976 44.155 45.100 0.052 0.000 0.866 190 G HN -0.090 nan 8.290 nan 0.000 0.534 191 M N 2.128 121.757 119.600 0.048 0.000 2.217 191 M HA 0.298 4.778 4.480 -0.000 0.000 0.354 191 M C -1.613 174.723 176.300 0.060 0.000 1.225 191 M CA -1.622 53.706 55.300 0.047 0.000 1.137 191 M CB 0.625 33.245 32.600 0.033 0.000 1.576 191 M HN 0.494 nan 8.290 nan 0.000 0.461 192 P HA 0.190 nan 4.420 nan 0.000 0.276 192 P C -0.213 177.134 177.300 0.077 0.000 1.252 192 P CA -0.150 62.994 63.100 0.074 0.000 0.802 192 P CB 0.900 32.640 31.700 0.066 0.000 1.035 193 E N 0.084 120.346 120.200 0.104 0.000 2.152 193 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 193 E C 0.587 177.240 176.600 0.088 0.000 0.983 193 E CA 0.762 57.219 56.400 0.095 0.000 0.818 193 E CB 0.105 29.877 29.700 0.120 0.000 0.758 193 E HN 0.545 nan 8.360 nan 0.000 0.467 194 A N 0.174 123.053 122.820 0.098 0.000 2.609 194 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 194 A C -1.382 176.259 177.584 0.095 0.000 1.096 194 A CA -0.622 51.471 52.037 0.093 0.000 0.684 194 A CB 1.941 21.005 19.000 0.107 0.000 1.282 194 A HN -0.040 nan 8.150 nan 0.000 0.412 195 V N 0.950 120.924 119.914 0.100 0.000 2.577 195 V HA 0.542 4.662 4.120 -0.000 0.000 0.303 195 V C -1.184 175.007 176.094 0.163 0.000 1.042 195 V CA -0.299 62.064 62.300 0.106 0.000 0.872 195 V CB 1.469 33.319 31.823 0.044 0.000 0.998 195 V HN 0.853 nan 8.190 nan 0.000 0.423 196 F N 4.514 124.508 119.950 0.074 0.000 2.443 196 F HA 0.858 5.385 4.527 -0.000 0.000 0.335 196 F C 0.102 175.939 175.800 0.061 0.000 1.104 196 F CA -0.390 57.665 58.000 0.092 0.000 1.013 196 F CB 1.379 40.472 39.000 0.155 0.000 1.136 196 F HN 0.602 nan 8.300 nan 0.000 0.470 197 A N 4.431 126.730 122.820 -0.868 0.000 2.486 197 A HA 0.547 4.867 4.320 -0.000 0.000 0.300 197 A C -2.012 175.086 177.584 -0.809 0.000 1.048 197 A CA -0.620 50.997 52.037 -0.700 0.000 0.696 197 A CB 1.421 20.203 19.000 -0.362 0.000 1.278 197 A HN 0.651 nan 8.150 nan 0.000 0.405 198 D N 1.701 121.836 120.400 -0.441 0.000 2.492 198 D HA 0.630 5.270 4.640 -0.000 0.000 0.248 198 D C -0.749 175.535 176.300 -0.027 0.000 1.101 198 D CA -0.052 53.889 54.000 -0.100 0.000 0.840 198 D CB 0.969 41.852 40.800 0.139 0.000 1.209 198 D HN 0.469 nan 8.370 nan 0.000 0.524 199 L N 1.790 122.873 121.223 -0.234 0.000 2.322 199 L HA 0.962 5.302 4.340 -0.000 0.000 0.269 199 L C 0.705 177.485 176.870 -0.149 0.000 1.012 199 L CA -1.246 53.434 54.840 -0.267 0.000 0.815 199 L CB 2.151 43.877 42.059 -0.555 0.000 1.295 199 L HN 0.434 nan 8.230 nan 0.000 0.438 200 G N 0.736 109.582 108.800 0.077 0.000 2.696 200 G HA2 0.680 4.640 3.960 -0.000 0.000 0.295 200 G HA3 0.680 4.640 3.960 -0.000 0.000 0.295 200 G C -1.388 173.568 174.900 0.094 0.000 1.398 200 G CA -0.565 44.579 45.100 0.074 0.000 0.920 200 G HN 0.426 nan 8.290 nan 0.000 0.492 201 I N 2.123 122.738 120.570 0.075 0.000 2.306 201 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 201 I C 0.792 176.939 176.117 0.051 0.000 1.036 201 I CA -0.351 60.995 61.300 0.076 0.000 1.221 201 I CB 1.285 39.326 38.000 0.068 0.000 1.385 201 I HN 0.345 nan 8.210 nan 0.000 0.472 202 L N 4.911 126.166 121.223 0.055 0.000 2.388 202 L HA 0.273 4.613 4.340 -0.000 0.000 0.209 202 L C 1.038 177.922 176.870 0.023 0.000 1.061 202 L CA 0.052 54.905 54.840 0.022 0.000 0.834 202 L CB -0.151 41.912 42.059 0.007 0.000 1.029 202 L HN 0.503 nan 8.230 nan 0.000 0.473 203 R N 1.895 122.413 120.500 0.031 0.000 2.490 203 R HA 0.128 4.468 4.340 -0.000 0.000 0.280 203 R C 0.037 176.338 176.300 0.002 0.000 1.077 203 R CA -0.332 55.772 56.100 0.007 0.000 1.065 203 R CB 0.517 30.807 30.300 -0.016 0.000 1.003 203 R HN 0.187 nan 8.270 nan 0.000 0.470 204 E N 0.946 121.143 120.200 -0.004 0.000 2.360 204 E HA 0.201 4.551 4.350 -0.000 0.000 0.269 204 E C 0.427 177.020 176.600 -0.010 0.000 1.022 204 E CA -0.028 56.370 56.400 -0.003 0.000 0.887 204 E CB 0.720 30.418 29.700 -0.002 0.000 0.990 204 E HN 0.767 nan 8.360 nan 0.000 0.426 205 G N 2.375 111.171 108.800 -0.005 0.000 2.162 205 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 205 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 205 G C 0.502 175.396 174.900 -0.011 0.000 0.976 205 G CA -0.136 44.958 45.100 -0.009 0.000 0.655 205 G HN 0.959 nan 8.290 nan 0.000 0.533 206 G N -0.676 108.121 108.800 -0.005 0.000 2.483 206 G HA2 0.519 4.479 3.960 -0.000 0.000 0.248 206 G HA3 0.519 4.479 3.960 -0.000 0.000 0.248 206 G C 0.665 175.574 174.900 0.015 0.000 1.248 206 G CA 0.308 45.408 45.100 0.001 0.000 0.838 206 G HN 0.380 nan 8.290 nan 0.000 0.566 207 K N -0.092 120.319 120.400 0.017 0.000 2.399 207 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 207 K C 0.686 177.311 176.600 0.041 0.000 1.117 207 K CA 0.161 56.461 56.287 0.022 0.000 0.965 207 K CB 0.913 33.419 32.500 0.009 0.000 0.983 207 K HN 0.459 nan 8.250 nan 0.000 0.531 208 V N -0.088 119.859 119.914 0.055 0.000 3.113 208 V HA 0.296 4.416 4.120 -0.000 0.000 0.316 208 V C -0.804 175.359 176.094 0.115 0.000 1.125 208 V CA -1.469 60.884 62.300 0.088 0.000 1.026 208 V CB 1.591 33.468 31.823 0.091 0.000 1.080 208 V HN 0.196 nan 8.190 nan 0.000 0.444 209 D N 1.060 121.546 120.400 0.144 0.000 2.493 209 D HA -0.009 4.631 4.640 -0.000 0.000 0.240 209 D C -0.381 176.033 176.300 0.189 0.000 1.142 209 D CA 0.325 54.410 54.000 0.142 0.000 0.872 209 D CB 1.373 42.233 40.800 0.100 0.000 1.173 209 D HN 0.879 nan 8.370 nan 0.000 0.467 210 D N 0.834 121.357 120.400 0.205 0.000 2.479 210 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 210 D C -0.537 175.903 176.300 0.235 0.000 1.177 210 D CA -0.528 53.646 54.000 0.291 0.000 0.830 210 D CB -0.321 40.672 40.800 0.323 0.000 1.014 210 D HN 0.482 nan 8.370 nan 0.000 0.503 211 Y N 1.048 121.365 120.300 0.029 0.000 2.482 211 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 211 Y C -2.139 173.744 175.900 -0.028 0.000 1.091 211 Y CA -1.715 56.342 58.100 -0.072 0.000 1.027 211 Y CB 1.260 39.692 38.460 -0.047 0.000 1.306 211 Y HN -0.088 nan 8.280 nan 0.000 0.446 212 F N 5.606 125.128 119.950 -0.713 0.000 2.613 212 F HA 0.783 5.310 4.527 -0.000 0.000 0.310 212 F C -2.118 173.200 175.800 -0.804 0.000 1.085 212 F CA -1.585 56.043 58.000 -0.619 0.000 0.945 212 F CB 1.505 40.268 39.000 -0.396 0.000 1.298 212 F HN 0.465 nan 8.300 nan 0.000 0.455 213 I N 3.521 123.956 120.570 -0.226 0.000 2.466 213 I HA 0.639 4.809 4.170 -0.000 0.000 0.289 213 I C -1.695 174.379 176.117 -0.073 0.000 1.026 213 I CA -0.806 60.404 61.300 -0.150 0.000 1.078 213 I CB 1.481 39.449 38.000 -0.053 0.000 1.249 213 I HN 0.695 nan 8.210 nan 0.000 0.429 214 I N 6.892 127.400 120.570 -0.103 0.000 2.466 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 214 I C -0.900 175.084 176.117 -0.222 0.000 1.026 214 I CA -0.642 60.583 61.300 -0.125 0.000 1.078 214 I CB 1.466 39.409 38.000 -0.094 0.000 1.249 214 I HN 0.450 nan 8.210 nan 0.000 0.429 215 H N 7.111 126.304 119.070 0.204 0.000 2.504 215 H HA 0.456 5.012 4.556 -0.000 0.000 0.322 215 H C -0.705 174.681 175.328 0.097 0.000 1.055 215 H CA -0.572 55.565 56.048 0.149 0.000 1.231 215 H CB 1.859 31.717 29.762 0.159 0.000 1.417 215 H HN 0.336 nan 8.280 nan 0.000 0.472 216 L N 5.308 126.626 121.223 0.158 0.000 2.255 216 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 216 L C -0.028 176.866 176.870 0.041 0.000 1.046 216 L CA -0.418 54.476 54.840 0.091 0.000 0.816 216 L CB 0.663 42.767 42.059 0.076 0.000 1.197 216 L HN 0.302 nan 8.230 nan 0.000 0.427 217 L N 4.227 125.464 121.223 0.025 0.000 2.272 217 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 217 L C -0.072 176.768 176.870 -0.050 0.000 1.032 217 L CA -0.800 53.981 54.840 -0.098 0.000 0.810 217 L CB 0.450 42.479 42.059 -0.051 0.000 1.205 217 L HN 0.585 nan 8.230 nan 0.000 0.422 218 H N 1.357 120.430 119.070 0.006 0.000 2.702 218 H HA -0.091 4.465 4.556 -0.000 0.000 0.328 218 H C -2.351 172.983 175.328 0.011 0.000 1.111 218 H CA -0.349 55.698 56.048 -0.001 0.000 1.109 218 H CB -1.273 28.490 29.762 0.002 0.000 1.606 218 H HN 0.421 nan 8.280 nan 0.000 0.399 219 P HA 0.037 nan 4.420 nan 0.000 0.268 219 P C 0.921 178.278 177.300 0.095 0.000 1.205 219 P CA -0.025 63.127 63.100 0.086 0.000 0.771 219 P CB 1.020 32.773 31.700 0.089 0.000 0.858 220 S N 2.332 118.082 115.700 0.083 0.000 2.370 220 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 220 S C 1.810 176.447 174.600 0.062 0.000 1.033 220 S CA 1.378 59.616 58.200 0.063 0.000 1.011 220 S CB -0.675 62.553 63.200 0.046 0.000 0.852 220 S HN 0.491 nan 8.310 nan 0.000 0.457 221 L N 0.201 121.471 121.223 0.079 0.000 2.395 221 L HA 0.182 4.522 4.340 -0.000 0.000 0.218 221 L C 0.831 177.758 176.870 0.095 0.000 1.130 221 L CA 0.413 55.298 54.840 0.075 0.000 0.826 221 L CB -0.243 41.854 42.059 0.064 0.000 0.941 221 L HN 0.248 nan 8.230 nan 0.000 0.451 222 A N -0.464 122.422 122.820 0.110 0.000 3.277 222 A HA 0.368 4.688 4.320 -0.000 0.000 0.281 222 A C -2.038 175.565 177.584 0.032 0.000 1.179 222 A CA -0.543 51.539 52.037 0.076 0.000 0.879 222 A CB 0.115 19.185 19.000 0.117 0.000 1.374 222 A HN -0.131 nan 8.150 nan 0.000 0.590 223 P HA -0.105 nan 4.420 nan 0.000 0.225 223 P C 0.406 177.801 177.300 0.158 0.000 1.148 223 P CA 1.016 64.192 63.100 0.126 0.000 0.779 223 P CB 0.236 32.005 31.700 0.114 0.000 0.780 224 N N -0.606 118.132 118.700 0.063 0.000 2.280 224 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 224 N C 0.273 175.756 175.510 -0.045 0.000 1.109 224 N CA 0.089 53.158 53.050 0.032 0.000 0.855 224 N CB 0.387 38.890 38.487 0.027 0.000 0.974 224 N HN 0.055 nan 8.380 nan 0.000 0.482 225 V N 2.716 122.567 119.914 -0.105 0.000 2.555 225 V HA 0.045 4.165 4.120 -0.000 0.000 0.286 225 V C 0.473 176.449 176.094 -0.196 0.000 1.044 225 V CA -0.293 61.891 62.300 -0.193 0.000 1.026 225 V CB 0.817 32.397 31.823 -0.405 0.000 0.981 225 V HN -0.035 nan 8.190 nan 0.000 0.480 226 K N 6.064 126.386 120.400 -0.130 0.000 2.276 226 K HA 0.522 4.842 4.320 -0.000 0.000 0.285 226 K C -0.579 176.003 176.600 -0.029 0.000 1.062 226 K CA -0.023 56.210 56.287 -0.089 0.000 0.918 226 K CB 1.316 33.780 32.500 -0.059 0.000 1.055 226 K HN 0.505 nan 8.250 nan 0.000 0.477 227 I N 2.298 122.882 120.570 0.022 0.000 2.406 227 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 227 I C -0.205 176.055 176.117 0.238 0.000 0.999 227 I CA -0.523 60.857 61.300 0.134 0.000 1.124 227 I CB 1.967 40.023 38.000 0.092 0.000 1.289 227 I HN 0.343 nan 8.210 nan 0.000 0.441 228 T N 7.282 121.948 114.554 0.186 0.000 2.812 228 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 228 T C -0.376 174.321 174.700 -0.006 0.000 0.990 228 T CA -0.518 61.628 62.100 0.076 0.000 0.960 228 T CB 1.232 70.150 68.868 0.085 0.000 0.948 228 T HN 0.268 nan 8.240 nan 0.000 0.438 229 L N 3.021 124.224 121.223 -0.034 0.000 2.341 229 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 229 L C -0.012 176.849 176.870 -0.015 0.000 1.005 229 L CA -0.875 53.967 54.840 0.003 0.000 0.818 229 L CB 1.757 43.878 42.059 0.104 0.000 1.259 229 L HN 0.375 nan 8.230 nan 0.000 0.418 230 K N 1.709 121.987 120.400 -0.202 0.000 2.508 230 K HA 0.913 5.233 4.320 -0.000 0.000 0.260 230 K C -1.514 174.534 176.600 -0.920 0.000 0.949 230 K CA -0.667 55.263 56.287 -0.595 0.000 0.834 230 K CB 2.986 35.225 32.500 -0.435 0.000 1.365 230 K HN 0.724 nan 8.250 nan 0.000 0.437 231 A N 0.747 122.673 122.820 -1.489 0.000 2.594 231 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 231 A C -1.510 175.641 177.584 -0.721 0.000 1.071 231 A CA -0.584 50.896 52.037 -0.928 0.000 0.685 231 A CB 2.099 20.642 19.000 -0.761 0.000 1.285 231 A HN 0.429 nan 8.150 nan 0.000 0.405 232 S N -0.721 114.754 115.700 -0.375 0.000 2.537 232 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 232 S C -1.108 173.404 174.600 -0.147 0.000 1.148 232 S CA -0.247 57.875 58.200 -0.130 0.000 0.868 232 S CB 0.782 64.052 63.200 0.117 0.000 1.115 232 S HN 0.663 nan 8.310 nan 0.000 0.461 233 Y N 2.584 122.916 120.300 0.054 0.000 2.466 233 Y HA 0.461 5.011 4.550 -0.000 0.000 0.272 233 Y C 0.507 176.443 175.900 0.059 0.000 1.169 233 Y CA 0.353 58.472 58.100 0.031 0.000 1.285 233 Y CB 0.393 38.849 38.460 -0.006 0.000 1.078 233 Y HN 0.423 nan 8.280 nan 0.000 0.523 234 L N 0.944 122.313 121.223 0.243 0.000 2.581 234 L HA 0.378 4.718 4.340 -0.000 0.000 0.241 234 L C -0.729 176.295 176.870 0.256 0.000 1.265 234 L CA 0.166 55.181 54.840 0.291 0.000 0.954 234 L CB 0.206 42.385 42.059 0.200 0.000 1.269 234 L HN 0.046 nan 8.230 nan 0.000 0.475 235 M N 0.748 120.513 119.600 0.276 0.000 2.067 235 M HA 0.263 4.743 4.480 -0.000 0.000 0.214 235 M C 0.963 177.318 176.300 0.092 0.000 0.891 235 M CA -0.283 55.102 55.300 0.143 0.000 0.697 235 M CB 1.641 34.298 32.600 0.095 0.000 1.616 235 M HN 0.294 nan 8.290 nan 0.000 0.354 236 R N 1.078 121.516 120.500 -0.105 0.000 2.096 236 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 236 R C 0.307 176.500 176.300 -0.178 0.000 1.127 236 R CA 1.509 57.356 56.100 -0.423 0.000 0.968 236 R CB 0.405 30.198 30.300 -0.845 0.000 0.861 236 R HN 0.387 nan 8.270 nan 0.000 0.440 237 E N 0.040 120.181 120.200 -0.098 0.000 2.134 237 E HA 0.359 4.709 4.350 -0.000 0.000 0.278 237 E C -1.472 175.138 176.600 0.017 0.000 0.959 237 E CA -0.366 56.007 56.400 -0.045 0.000 0.783 237 E CB 1.601 31.274 29.700 -0.046 0.000 1.095 237 E HN 0.349 nan 8.360 nan 0.000 0.399 238 A N 4.456 127.306 122.820 0.050 0.000 2.401 238 A HA 0.259 4.579 4.320 -0.000 0.000 0.259 238 A C 0.009 177.715 177.584 0.203 0.000 1.103 238 A CA -0.306 51.800 52.037 0.116 0.000 0.789 238 A CB 0.254 19.341 19.000 0.146 0.000 1.035 238 A HN 0.741 nan 8.150 nan 0.000 0.491 239 E N 2.020 122.293 120.200 0.121 0.000 2.349 239 E HA 0.291 4.641 4.350 -0.000 0.000 0.262 239 E C -2.332 174.219 176.600 -0.081 0.000 1.088 239 E CA -1.624 54.819 56.400 0.071 0.000 0.899 239 E CB 0.172 29.860 29.700 -0.020 0.000 1.044 239 E HN 0.441 nan 8.360 nan 0.000 0.420 240 P HA -0.027 nan 4.420 nan 0.000 0.268 240 P C 0.084 177.098 177.300 -0.476 0.000 1.205 240 P CA 0.045 62.648 63.100 -0.829 0.000 0.771 240 P CB 0.652 31.871 31.700 -0.802 0.000 0.858 241 R N 3.023 123.270 120.500 -0.423 0.000 2.081 241 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 241 R C -0.139 175.689 176.300 -0.787 0.000 1.131 241 R CA 1.660 57.465 56.100 -0.492 0.000 0.960 241 R CB -0.441 29.682 30.300 -0.295 0.000 0.856 241 R HN 0.444 nan 8.270 nan 0.000 0.436 242 F N -0.968 118.819 119.950 -0.273 0.000 2.547 242 F HA 0.659 5.186 4.527 -0.000 0.000 0.316 242 F C -0.708 174.902 175.800 -0.316 0.000 1.121 242 F CA -0.882 56.961 58.000 -0.261 0.000 0.911 242 F CB 2.439 41.402 39.000 -0.062 0.000 1.179 242 F HN 0.013 nan 8.300 nan 0.000 0.443 243 A N 4.137 126.875 122.820 -0.136 0.000 2.357 243 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 243 A C -1.847 175.590 177.584 -0.244 0.000 1.121 243 A CA -0.459 51.442 52.037 -0.226 0.000 0.742 243 A CB 0.813 19.678 19.000 -0.225 0.000 1.181 243 A HN 0.601 nan 8.150 nan 0.000 0.454 244 L N 3.672 124.739 121.223 -0.260 0.000 2.362 244 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 244 L C -0.526 176.130 176.870 -0.357 0.000 0.998 244 L CA -0.109 54.636 54.840 -0.159 0.000 0.820 244 L CB 1.762 43.861 42.059 0.067 0.000 1.270 244 L HN 0.694 nan 8.230 nan 0.000 0.415 245 H N 1.635 120.741 119.070 0.060 0.000 2.538 245 H HA 0.824 5.380 4.556 -0.000 0.000 0.353 245 H C -0.184 175.156 175.328 0.021 0.000 1.109 245 H CA -0.642 55.422 56.048 0.027 0.000 1.192 245 H CB 2.227 31.992 29.762 0.005 0.000 1.555 245 H HN 0.730 nan 8.280 nan 0.000 0.518 246 G N -0.218 108.658 108.800 0.128 0.000 2.949 246 G HA2 0.250 4.210 3.960 -0.000 0.000 0.285 246 G HA3 0.250 4.210 3.960 -0.000 0.000 0.285 246 G C 0.858 175.783 174.900 0.042 0.000 1.395 246 G CA -0.160 44.979 45.100 0.066 0.000 0.901 246 G HN 0.501 nan 8.290 nan 0.000 0.519 247 T N -1.559 113.007 114.554 0.019 0.000 2.881 247 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 247 T C 1.847 176.546 174.700 -0.002 0.000 1.068 247 T CA 1.264 63.367 62.100 0.005 0.000 1.131 247 T CB -0.055 68.814 68.868 0.001 0.000 0.871 247 T HN 0.107 nan 8.240 nan 0.000 0.479 248 L N 0.225 121.448 121.223 0.001 0.000 2.575 248 L HA 0.610 4.950 4.340 -0.000 0.000 0.228 248 L C 1.292 178.155 176.870 -0.013 0.000 1.075 248 L CA 0.702 55.538 54.840 -0.005 0.000 0.867 248 L CB 0.275 42.334 42.059 -0.001 0.000 1.097 248 L HN 0.670 nan 8.230 nan 0.000 0.485 249 G N -2.402 106.398 108.800 -0.001 0.000 2.341 249 G HA2 0.488 4.448 3.960 -0.000 0.000 0.299 249 G HA3 0.488 4.448 3.960 -0.000 0.000 0.299 249 G C -1.541 173.387 174.900 0.048 0.000 1.274 249 G CA -0.279 44.818 45.100 -0.004 0.000 0.853 249 G HN -0.179 nan 8.290 nan 0.000 0.493 250 S N -1.338 114.399 115.700 0.062 0.000 2.569 250 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 250 S C -1.942 172.713 174.600 0.092 0.000 1.111 250 S CA -0.455 57.786 58.200 0.068 0.000 0.887 250 S CB 1.998 65.281 63.200 0.138 0.000 1.095 250 S HN 0.878 nan 8.310 nan 0.000 0.476 251 Y N 1.567 121.796 120.300 -0.119 0.000 2.361 251 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 251 Y C -1.491 174.351 175.900 -0.096 0.000 0.965 251 Y CA -0.653 57.388 58.100 -0.099 0.000 1.091 251 Y CB 1.008 39.378 38.460 -0.150 0.000 1.182 251 Y HN 0.432 nan 8.280 nan 0.000 0.450 252 V N 7.002 126.546 119.914 -0.618 0.000 2.531 252 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 252 V C -0.851 174.866 176.094 -0.627 0.000 1.034 252 V CA -1.060 60.938 62.300 -0.504 0.000 0.865 252 V CB 1.710 33.403 31.823 -0.217 0.000 0.995 252 V HN 0.669 nan 8.190 nan 0.000 0.424 253 K N 3.808 123.913 120.400 -0.491 0.000 2.443 253 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 253 K C -2.071 174.398 176.600 -0.217 0.000 0.933 253 K CA -0.561 55.594 56.287 -0.219 0.000 0.792 253 K CB 2.078 34.585 32.500 0.012 0.000 1.185 253 K HN 0.599 nan 8.250 nan 0.000 0.425 254 Y N 0.418 120.722 120.300 0.008 0.000 2.387 254 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 254 Y C 0.697 176.628 175.900 0.052 0.000 1.067 254 Y CA 0.362 58.468 58.100 0.011 0.000 1.114 254 Y CB 2.277 40.741 38.460 0.006 0.000 1.208 254 Y HN 0.872 nan 8.280 nan 0.000 0.458 255 G N 0.567 109.477 108.800 0.183 0.000 2.784 255 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 255 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 255 G C -1.632 173.355 174.900 0.146 0.000 1.156 255 G CA -1.198 43.999 45.100 0.162 0.000 0.757 255 G HN 0.571 nan 8.290 nan 0.000 0.642 256 V N 2.717 122.724 119.914 0.155 0.000 2.637 256 V HA 0.235 4.355 4.120 -0.000 0.000 0.296 256 V C 1.095 177.298 176.094 0.182 0.000 1.046 256 V CA -0.214 62.201 62.300 0.191 0.000 1.066 256 V CB 1.615 33.536 31.823 0.163 0.000 0.968 256 V HN 0.808 nan 8.190 nan 0.000 0.483 257 D N 3.714 124.242 120.400 0.213 0.000 2.434 257 D HA 0.025 4.665 4.640 -0.000 0.000 0.252 257 D C 0.938 177.349 176.300 0.185 0.000 1.185 257 D CA 0.088 54.218 54.000 0.218 0.000 0.886 257 D CB 0.828 41.782 40.800 0.257 0.000 1.148 257 D HN 0.515 nan 8.370 nan 0.000 0.483 258 K N 2.223 122.728 120.400 0.175 0.000 2.365 258 K HA -0.075 4.245 4.320 -0.000 0.000 0.199 258 K C 0.342 177.036 176.600 0.156 0.000 1.045 258 K CA 0.240 56.613 56.287 0.143 0.000 0.962 258 K CB 0.113 32.689 32.500 0.126 0.000 0.759 258 K HN 0.546 nan 8.250 nan 0.000 0.469 259 Q N -0.238 119.695 119.800 0.222 0.000 2.478 259 Q HA -0.235 4.105 4.340 -0.000 0.000 0.286 259 Q C -0.037 176.076 176.000 0.188 0.000 1.299 259 Q CA 0.484 56.453 55.803 0.276 0.000 0.826 259 Q CB -1.672 27.218 28.738 0.253 0.000 1.199 259 Q HN 0.447 nan 8.270 nan 0.000 0.451 260 E N 0.053 120.367 120.200 0.190 0.000 2.274 260 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 260 E C 1.997 178.686 176.600 0.148 0.000 0.996 260 E CA 0.849 57.330 56.400 0.137 0.000 0.840 260 E CB 0.054 29.833 29.700 0.131 0.000 0.772 260 E HN 0.572 nan 8.360 nan 0.000 0.491 261 A N 1.389 124.353 122.820 0.239 0.000 1.930 261 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 261 A C 2.351 180.097 177.584 0.271 0.000 1.175 261 A CA 1.438 53.641 52.037 0.276 0.000 0.627 261 A CB -0.377 18.843 19.000 0.366 0.000 0.815 261 A HN 0.279 nan 8.150 nan 0.000 0.443 262 A N -0.805 122.137 122.820 0.203 0.000 1.929 262 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 262 A C 1.880 179.378 177.584 -0.143 0.000 1.176 262 A CA 1.343 53.363 52.037 -0.029 0.000 0.628 262 A CB -0.435 18.213 19.000 -0.588 0.000 0.816 262 A HN 0.379 nan 8.150 nan 0.000 0.444 263 L N -0.166 120.991 121.223 -0.111 0.000 2.465 263 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 263 L C 1.108 177.940 176.870 -0.064 0.000 1.145 263 L CA 0.654 55.427 54.840 -0.113 0.000 0.834 263 L CB -0.650 41.370 42.059 -0.067 0.000 0.944 263 L HN 0.323 nan 8.230 nan 0.000 0.451 281 E N 0.171 120.404 120.200 0.054 0.000 2.815 281 E HA 0.251 4.601 4.350 -0.000 0.000 0.211 281 E C -1.049 175.765 176.600 0.356 0.000 1.004 281 E CA -0.586 55.924 56.400 0.184 0.000 1.173 281 E CB 0.016 29.822 29.700 0.176 0.000 1.163 281 E HN 0.177 nan 8.360 nan 0.000 0.449 282 W N 1.624 122.992 121.300 0.114 0.000 2.190 282 W HA 0.517 5.177 4.660 -0.000 0.000 0.330 282 W C 1.226 177.839 176.519 0.158 0.000 1.299 282 W CA -0.587 56.844 57.345 0.143 0.000 1.215 282 W CB 0.533 30.063 29.460 0.117 0.000 1.147 282 W HN 0.264 nan 8.180 nan 0.000 0.563 283 G N 1.974 111.020 108.800 0.410 0.000 2.651 283 G HA2 0.377 4.337 3.960 -0.000 0.000 0.260 283 G HA3 0.377 4.337 3.960 -0.000 0.000 0.260 283 G C -1.498 173.522 174.900 0.200 0.000 1.216 283 G CA -0.755 44.450 45.100 0.176 0.000 0.913 283 G HN 0.446 nan 8.290 nan 0.000 0.535 284 L N 0.021 121.218 121.223 -0.042 0.000 2.313 284 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 284 L C -0.631 176.311 176.870 0.120 0.000 1.013 284 L CA -0.682 54.212 54.840 0.089 0.000 0.816 284 L CB 1.599 43.697 42.059 0.066 0.000 1.236 284 L HN 0.384 nan 8.230 nan 0.000 0.419 285 L N 5.729 127.090 121.223 0.230 0.000 2.280 285 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 285 L C -1.172 175.820 176.870 0.205 0.000 1.023 285 L CA -0.445 54.522 54.840 0.212 0.000 0.819 285 L CB 0.822 42.961 42.059 0.133 0.000 1.212 285 L HN 0.796 nan 8.230 nan 0.000 0.420 286 H N 3.739 122.855 119.070 0.076 0.000 2.887 286 H HA 0.400 4.956 4.556 -0.000 0.000 0.300 286 H C -1.116 174.245 175.328 0.054 0.000 1.038 286 H CA -0.157 55.931 56.048 0.066 0.000 1.352 286 H CB 1.340 31.141 29.762 0.066 0.000 1.473 286 H HN 0.613 nan 8.280 nan 0.000 0.503 287 T N 2.548 117.239 114.554 0.228 0.000 2.711 287 T HA 0.114 4.464 4.350 -0.000 0.000 0.302 287 T C -1.548 173.208 174.700 0.093 0.000 1.373 287 T CA -0.782 61.373 62.100 0.090 0.000 1.000 287 T CB 1.971 70.867 68.868 0.047 0.000 1.483 287 T HN 0.662 nan 8.240 nan 0.000 0.499 288 E N 1.623 121.852 120.200 0.048 0.000 2.134 288 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 288 E C -1.060 175.561 176.600 0.035 0.000 0.959 288 E CA -0.442 55.984 56.400 0.044 0.000 0.783 288 E CB 0.601 30.317 29.700 0.026 0.000 1.095 288 E HN 0.439 nan 8.360 nan 0.000 0.399 289 I N 4.554 125.148 120.570 0.041 0.000 2.418 289 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 289 I C -0.169 175.965 176.117 0.029 0.000 1.008 289 I CA -0.767 60.553 61.300 0.033 0.000 1.104 289 I CB 1.480 39.504 38.000 0.041 0.000 1.264 289 I HN 0.610 nan 8.210 nan 0.000 0.438 290 N N 4.929 123.642 118.700 0.021 0.000 2.725 290 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 290 N C 0.891 176.413 175.510 0.019 0.000 1.103 290 N CA 1.350 54.411 53.050 0.018 0.000 0.707 290 N CB -0.950 37.548 38.487 0.019 0.000 1.043 290 N HN 1.183 nan 8.380 nan 0.000 0.553 291 G N -1.372 107.440 108.800 0.020 0.000 2.179 291 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 291 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 291 G C -0.071 174.844 174.900 0.026 0.000 0.977 291 G CA 0.828 45.939 45.100 0.020 0.000 0.641 291 G HN 0.512 nan 8.290 nan 0.000 0.533 292 K N 0.700 121.119 120.400 0.032 0.000 2.244 292 K HA 0.449 4.769 4.320 -0.000 0.000 0.260 292 K C -0.100 176.532 176.600 0.053 0.000 0.951 292 K CA -0.687 55.623 56.287 0.039 0.000 0.826 292 K CB 2.082 34.603 32.500 0.036 0.000 1.108 292 K HN 0.312 nan 8.250 nan 0.000 0.433 293 E N 4.043 124.281 120.200 0.063 0.000 2.299 293 E HA 0.102 4.452 4.350 -0.000 0.000 0.272 293 E C -0.773 175.888 176.600 0.101 0.000 1.043 293 E CA -0.450 56.008 56.400 0.097 0.000 0.895 293 E CB 0.305 30.072 29.700 0.112 0.000 1.011 293 E HN 0.447 nan 8.360 nan 0.000 0.432 294 I N 2.100 122.747 120.570 0.128 0.000 2.569 294 I HA 0.455 4.625 4.170 -0.000 0.000 0.296 294 I C -1.202 174.978 176.117 0.105 0.000 1.028 294 I CA -0.882 60.478 61.300 0.100 0.000 1.082 294 I CB 1.924 39.978 38.000 0.091 0.000 1.264 294 I HN 0.454 nan 8.210 nan 0.000 0.429 295 C N 5.427 124.728 119.300 0.002 0.000 2.801 295 C HA 0.768 5.228 4.460 -0.000 0.000 0.296 295 C C -0.343 174.644 174.990 -0.006 0.000 1.054 295 C CA -0.123 58.831 59.018 -0.107 0.000 1.442 295 C CB -0.412 27.081 27.740 -0.410 0.000 1.860 295 C HN 0.928 nan 8.230 nan 0.000 0.459 296 R N 2.576 123.124 120.500 0.080 0.000 2.795 296 R HA 0.568 4.908 4.340 -0.000 0.000 0.275 296 R C -1.015 175.405 176.300 0.200 0.000 0.981 296 R CA -0.633 55.547 56.100 0.133 0.000 0.917 296 R CB 1.103 31.497 30.300 0.156 0.000 1.202 296 R HN 0.481 nan 8.270 nan 0.000 0.469 297 K N 1.220 121.761 120.400 0.235 0.000 2.368 297 K HA 0.116 4.436 4.320 -0.000 0.000 0.282 297 K C -1.222 175.608 176.600 0.383 0.000 1.035 297 K CA 0.226 56.721 56.287 0.345 0.000 0.973 297 K CB 0.294 33.038 32.500 0.407 0.000 0.957 297 K HN 0.437 nan 8.250 nan 0.000 0.474 298 Y N 6.410 126.843 120.300 0.221 0.000 2.342 298 Y HA 0.291 4.841 4.550 -0.000 0.000 0.338 298 Y C -1.983 173.806 175.900 -0.185 0.000 0.965 298 Y CA -2.506 55.628 58.100 0.056 0.000 1.159 298 Y CB 1.523 40.081 38.460 0.163 0.000 1.157 298 Y HN 0.631 nan 8.280 nan 0.000 0.486 299 P HA 0.113 nan 4.420 nan 0.000 0.217 299 P C 0.437 177.252 177.300 -0.808 0.000 1.154 299 P CA 1.741 63.927 63.100 -1.524 0.000 0.841 299 P CB 0.239 30.945 31.700 -1.656 0.000 0.788 300 G N 0.435 108.756 108.800 -0.798 0.000 2.642 300 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.231 300 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.231 300 G C -0.337 174.387 174.900 -0.294 0.000 1.338 300 G CA -0.121 44.725 45.100 -0.423 0.000 0.883 300 G HN 0.491 nan 8.290 nan 0.000 0.570 301 I N -1.794 118.688 120.570 -0.148 0.000 2.863 301 I HA 0.864 5.034 4.170 -0.000 0.000 0.311 301 I C 0.683 176.774 176.117 -0.045 0.000 1.026 301 I CA -0.753 60.486 61.300 -0.102 0.000 1.077 301 I CB 1.755 39.706 38.000 -0.082 0.000 1.262 301 I HN 1.494 nan 8.210 nan 0.000 0.461 302 A N 2.451 125.261 122.820 -0.016 0.000 2.313 302 A HA 0.623 4.943 4.320 -0.000 0.000 0.261 302 A C 0.611 178.213 177.584 0.030 0.000 1.090 302 A CA 0.070 52.127 52.037 0.034 0.000 0.807 302 A CB -0.076 18.957 19.000 0.055 0.000 1.055 302 A HN 1.080 nan 8.150 nan 0.000 0.492 303 G N -0.348 108.488 108.800 0.060 0.000 2.544 303 G HA2 0.364 4.324 3.960 -0.000 0.000 0.242 303 G HA3 0.364 4.324 3.960 -0.000 0.000 0.242 303 G C -0.051 174.784 174.900 -0.107 0.000 1.247 303 G CA -0.097 44.966 45.100 -0.061 0.000 0.840 303 G HN 0.736 nan 8.290 nan 0.000 0.578 304 N N 0.261 118.801 118.700 -0.267 0.000 2.733 304 N HA 0.193 4.933 4.740 -0.000 0.000 0.271 304 N C 0.129 175.419 175.510 -0.366 0.000 1.720 304 N CA -0.667 52.282 53.050 -0.169 0.000 0.803 304 N CB 0.287 38.764 38.487 -0.017 0.000 1.208 304 N HN 0.450 nan 8.380 nan 0.000 0.498 305 Y N -0.437 119.683 120.300 -0.301 0.000 2.352 305 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 305 Y C 2.291 177.544 175.900 -1.078 0.000 1.136 305 Y CA 1.241 58.966 58.100 -0.624 0.000 1.227 305 Y CB -0.065 38.133 38.460 -0.437 0.000 0.991 305 Y HN 0.455 nan 8.280 nan 0.000 0.545 306 G N -0.306 107.886 108.800 -1.013 0.000 2.509 306 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 306 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 306 G C 1.979 176.694 174.900 -0.307 0.000 1.124 306 G CA 0.736 45.590 45.100 -0.409 0.000 0.776 306 G HN 0.511 nan 8.290 nan 0.000 0.547 307 G N 0.556 109.026 108.800 -0.550 0.000 2.462 307 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 307 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 307 G C 1.488 175.845 174.900 -0.905 0.000 1.121 307 G CA 0.805 45.535 45.100 -0.617 0.000 0.758 307 G HN 0.377 nan 8.290 nan 0.000 0.559 308 F N 0.553 119.606 119.950 -1.495 0.000 2.134 308 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 308 F C 2.330 177.825 175.800 -0.509 0.000 1.097 308 F CA 1.037 58.480 58.000 -0.928 0.000 1.264 308 F CB -0.167 38.395 39.000 -0.731 0.000 1.001 308 F HN 0.186 nan 8.300 nan 0.000 0.479 309 Y N -0.098 120.009 120.300 -0.322 0.000 2.286 309 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 309 Y C 2.608 178.518 175.900 0.018 0.000 1.124 309 Y CA 1.432 59.329 58.100 -0.338 0.000 1.178 309 Y CB -1.038 37.110 38.460 -0.520 0.000 1.010 309 Y HN 0.137 nan 8.280 nan 0.000 0.536 310 Q N 0.978 120.870 119.800 0.153 0.000 2.096 310 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 310 Q C 2.039 178.171 176.000 0.220 0.000 0.982 310 Q CA 2.004 57.965 55.803 0.262 0.000 0.850 310 Q CB -0.576 28.260 28.738 0.164 0.000 0.901 310 Q HN 0.492 nan 8.270 nan 0.000 0.422 311 N N -0.475 118.254 118.700 0.048 0.000 2.166 311 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 311 N C 1.813 177.329 175.510 0.011 0.000 1.019 311 N CA 1.413 54.480 53.050 0.029 0.000 0.856 311 N CB -0.107 38.395 38.487 0.024 0.000 0.993 311 N HN 0.375 nan 8.380 nan 0.000 0.426 312 I N 0.445 120.983 120.570 -0.053 0.000 2.163 312 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 312 I C 2.402 178.649 176.117 0.218 0.000 1.085 312 I CA 1.269 62.595 61.300 0.043 0.000 1.347 312 I CB -0.541 37.461 38.000 0.003 0.000 1.044 312 I HN 0.232 nan 8.210 nan 0.000 0.408 313 Y N 1.999 122.430 120.300 0.218 0.000 2.097 313 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 313 Y C 2.392 178.254 175.900 -0.063 0.000 1.152 313 Y CA 1.843 59.939 58.100 -0.006 0.000 1.136 313 Y CB -0.491 37.953 38.460 -0.027 0.000 0.975 313 Y HN 0.176 nan 8.280 nan 0.000 0.498 314 E N -1.297 118.737 120.200 -0.276 0.000 2.153 314 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 314 E C 1.934 178.395 176.600 -0.233 0.000 0.988 314 E CA 1.281 57.457 56.400 -0.374 0.000 0.811 314 E CB -0.320 29.322 29.700 -0.097 0.000 0.746 314 E HN 0.674 nan 8.360 nan 0.000 0.466 315 H N 0.688 119.646 119.070 -0.187 0.000 2.284 315 H HA -0.001 4.555 4.556 -0.000 0.000 0.304 315 H C 1.974 177.212 175.328 -0.150 0.000 1.069 315 H CA 1.407 57.371 56.048 -0.141 0.000 1.327 315 H CB -0.111 29.582 29.762 -0.116 0.000 1.387 315 H HN 0.015 nan 8.280 nan 0.000 0.498 316 L N -1.011 120.098 121.223 -0.189 0.000 2.109 316 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 316 L C 2.219 178.934 176.870 -0.259 0.000 1.086 316 L CA 1.075 55.788 54.840 -0.212 0.000 0.760 316 L CB -0.112 41.917 42.059 -0.050 0.000 0.910 316 L HN 0.468 nan 8.230 nan 0.000 0.437 317 C N -1.163 117.927 119.300 -0.350 0.000 2.611 317 C HA 0.160 4.620 4.460 -0.000 0.000 0.282 317 C C 2.111 176.887 174.990 -0.357 0.000 1.321 317 C CA -0.166 58.640 59.018 -0.353 0.000 1.747 317 C CB 0.004 27.480 27.740 -0.441 0.000 2.124 317 C HN 0.398 nan 8.230 nan 0.000 0.531 318 L N 0.215 121.186 121.223 -0.420 0.000 2.858 318 L HA 0.297 4.636 4.340 -0.000 0.000 0.251 318 L C 1.697 178.435 176.870 -0.220 0.000 1.149 318 L CA 0.765 55.420 54.840 -0.308 0.000 0.955 318 L CB -0.186 41.663 42.059 -0.350 0.000 1.289 318 L HN 0.414 nan 8.230 nan 0.000 0.542 319 G N 0.331 108.981 108.800 -0.249 0.000 2.168 319 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 319 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 319 G C 0.304 175.133 174.900 -0.119 0.000 0.997 319 G CA 0.059 45.034 45.100 -0.209 0.000 0.708 319 G HN 0.309 nan 8.290 nan 0.000 0.520 320 Q N -0.061 119.684 119.800 -0.091 0.000 2.382 320 Q HA 0.385 4.725 4.340 -0.000 0.000 0.229 320 Q C -2.192 173.879 176.000 0.117 0.000 1.006 320 Q CA -1.880 53.921 55.803 -0.004 0.000 0.916 320 Q CB 0.118 28.841 28.738 -0.025 0.000 1.235 320 Q HN 0.213 nan 8.270 nan 0.000 0.512 321 P HA -0.007 nan 4.420 nan 0.000 0.264 321 P C -0.542 176.799 177.300 0.068 0.000 1.193 321 P CA -0.237 62.941 63.100 0.130 0.000 0.763 321 P CB 0.281 32.026 31.700 0.074 0.000 0.810 322 L N 3.757 124.931 121.223 -0.082 0.000 2.319 322 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 322 L C 1.032 177.764 176.870 -0.230 0.000 1.099 322 L CA 0.568 55.154 54.840 -0.423 0.000 0.828 322 L CB 0.237 41.543 42.059 -1.254 0.000 1.150 322 L HN 0.373 nan 8.230 nan 0.000 0.442 323 E N 1.336 121.470 120.200 -0.111 0.000 2.489 323 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 323 E C 0.207 176.804 176.600 -0.005 0.000 1.057 323 E CA 0.853 57.246 56.400 -0.012 0.000 0.866 323 E CB 0.194 29.935 29.700 0.068 0.000 0.916 323 E HN 0.820 nan 8.360 nan 0.000 0.500 324 T N -1.848 112.667 114.554 -0.065 0.000 3.487 324 T HA 0.134 4.484 4.350 -0.000 0.000 0.287 324 T C 0.018 174.679 174.700 -0.064 0.000 1.004 324 T CA -0.665 61.450 62.100 0.026 0.000 0.977 324 T CB -0.098 68.945 68.868 0.292 0.000 1.180 324 T HN -0.032 nan 8.240 nan 0.000 0.490 325 H N 1.133 120.158 119.070 -0.074 0.000 2.948 325 H HA 0.298 4.854 4.556 -0.000 0.000 0.351 325 H C 1.771 177.009 175.328 -0.150 0.000 1.079 325 H CA 0.701 56.683 56.048 -0.110 0.000 1.407 325 H CB 1.196 30.901 29.762 -0.094 0.000 1.373 325 H HN 0.477 nan 8.280 nan 0.000 0.605 326 A N 3.170 125.938 122.820 -0.085 0.000 1.978 326 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 326 A C 2.293 179.759 177.584 -0.196 0.000 1.170 326 A CA 1.740 53.546 52.037 -0.384 0.000 0.636 326 A CB -0.296 18.282 19.000 -0.703 0.000 0.810 326 A HN 0.678 nan 8.150 nan 0.000 0.448 327 Q N 0.498 120.265 119.800 -0.055 0.000 2.135 327 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 327 Q C 1.126 177.125 176.000 -0.002 0.000 0.981 327 Q CA 2.268 58.063 55.803 -0.013 0.000 0.856 327 Q CB -0.524 28.194 28.738 -0.033 0.000 0.902 327 Q HN 0.644 nan 8.270 nan 0.000 0.425 328 D N -0.710 119.690 120.400 0.001 0.000 2.219 328 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 328 D C 1.421 177.710 176.300 -0.019 0.000 0.970 328 D CA 0.606 54.604 54.000 -0.004 0.000 0.851 328 D CB 0.008 40.809 40.800 0.003 0.000 0.943 328 D HN 0.274 nan 8.370 nan 0.000 0.488 329 I N 0.279 120.829 120.570 -0.033 0.000 2.406 329 I HA -0.108 4.062 4.170 -0.000 0.000 0.249 329 I C 1.972 178.118 176.117 0.048 0.000 1.122 329 I CA 0.683 61.976 61.300 -0.011 0.000 1.431 329 I CB -0.308 37.674 38.000 -0.030 0.000 1.087 329 I HN 0.097 nan 8.210 nan 0.000 0.424 330 L N 0.397 121.662 121.223 0.069 0.000 2.201 330 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 330 L C 2.024 178.927 176.870 0.056 0.000 1.105 330 L CA 0.841 55.739 54.840 0.097 0.000 0.775 330 L CB -0.624 41.503 42.059 0.115 0.000 0.913 330 L HN 0.277 nan 8.230 nan 0.000 0.440 331 N N -0.269 118.450 118.700 0.031 0.000 2.216 331 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 331 N C 1.909 177.424 175.510 0.009 0.000 1.017 331 N CA 0.985 54.046 53.050 0.019 0.000 0.861 331 N CB -0.385 38.108 38.487 0.009 0.000 0.986 331 N HN 0.068 nan 8.380 nan 0.000 0.428 332 V N 1.518 121.430 119.914 -0.004 0.000 2.343 332 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 332 V C 2.176 178.266 176.094 -0.007 0.000 1.051 332 V CA 1.182 63.466 62.300 -0.026 0.000 1.036 332 V CB -0.427 31.361 31.823 -0.058 0.000 0.654 332 V HN 0.217 nan 8.190 nan 0.000 0.451 333 I N -0.561 120.027 120.570 0.030 0.000 2.286 333 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 333 I C 2.735 178.888 176.117 0.061 0.000 1.115 333 I CA 1.458 62.799 61.300 0.069 0.000 1.392 333 I CB -0.370 37.694 38.000 0.106 0.000 1.065 333 I HN 0.177 nan 8.210 nan 0.000 0.418 334 R N 0.810 121.337 120.500 0.045 0.000 2.081 334 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 334 R C 2.272 178.591 176.300 0.032 0.000 1.131 334 R CA 1.339 57.462 56.100 0.039 0.000 0.960 334 R CB 0.034 30.354 30.300 0.033 0.000 0.856 334 R HN 0.231 nan 8.270 nan 0.000 0.436 335 I N 0.838 121.418 120.570 0.016 0.000 2.202 335 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 335 I C 2.357 178.465 176.117 -0.015 0.000 1.091 335 I CA 1.296 62.595 61.300 -0.002 0.000 1.368 335 I CB -0.962 37.026 38.000 -0.020 0.000 1.058 335 I HN 0.217 nan 8.210 nan 0.000 0.410 336 I N 0.776 121.344 120.570 -0.004 0.000 2.151 336 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 336 I C 2.543 178.752 176.117 0.153 0.000 1.080 336 I CA 1.499 62.819 61.300 0.033 0.000 1.339 336 I CB -0.297 37.766 38.000 0.104 0.000 1.039 336 I HN 0.190 nan 8.210 nan 0.000 0.409 337 E N 0.662 120.943 120.200 0.135 0.000 2.110 337 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 337 E C 2.189 178.853 176.600 0.106 0.000 0.988 337 E CA 1.427 57.907 56.400 0.134 0.000 0.804 337 E CB -0.149 29.594 29.700 0.071 0.000 0.745 337 E HN 0.483 nan 8.360 nan 0.000 0.458 338 A N 0.503 123.358 122.820 0.058 0.000 1.930 338 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 338 A C 2.339 179.928 177.584 0.008 0.000 1.175 338 A CA 1.680 53.738 52.037 0.035 0.000 0.627 338 A CB -0.762 18.252 19.000 0.024 0.000 0.815 338 A HN 0.333 nan 8.150 nan 0.000 0.443 339 A N -1.287 121.510 122.820 -0.038 0.000 1.877 339 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 339 A C 2.088 179.586 177.584 -0.142 0.000 1.186 339 A CA 1.588 53.535 52.037 -0.150 0.000 0.620 339 A CB -0.839 17.991 19.000 -0.283 0.000 0.822 339 A HN 0.552 nan 8.150 nan 0.000 0.443 340 Y N -0.259 120.017 120.300 -0.041 0.000 2.181 340 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 340 Y C 2.736 178.656 175.900 0.033 0.000 1.146 340 Y CA 1.927 60.030 58.100 0.006 0.000 1.164 340 Y CB -0.353 38.106 38.460 -0.003 0.000 0.982 340 Y HN 0.488 nan 8.280 nan 0.000 0.515 341 Q N -0.766 119.126 119.800 0.155 0.000 2.079 341 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 341 Q C 2.585 178.612 176.000 0.044 0.000 0.974 341 Q CA 1.581 57.435 55.803 0.084 0.000 0.840 341 Q CB -0.243 28.530 28.738 0.059 0.000 0.898 341 Q HN 0.387 nan 8.270 nan 0.000 0.430 342 S N -0.447 115.263 115.700 0.017 0.000 2.365 342 S HA -0.280 4.190 4.470 -0.000 0.000 0.225 342 S C 1.852 176.429 174.600 -0.038 0.000 1.039 342 S CA 1.907 60.091 58.200 -0.026 0.000 1.033 342 S CB -0.478 62.663 63.200 -0.098 0.000 0.887 342 S HN 0.723 nan 8.310 nan 0.000 0.447 343 H N 1.100 120.096 119.070 -0.123 0.000 2.326 343 H HA 0.060 4.616 4.556 -0.000 0.000 0.301 343 H C 2.338 177.657 175.328 -0.015 0.000 1.081 343 H CA 2.168 58.159 56.048 -0.095 0.000 1.334 343 H CB -0.412 29.288 29.762 -0.103 0.000 1.385 343 H HN 0.413 nan 8.280 nan 0.000 0.504 344 R N 0.362 120.795 120.500 -0.112 0.000 2.115 344 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 344 R C 1.259 177.495 176.300 -0.108 0.000 1.111 344 R CA 1.902 57.922 56.100 -0.134 0.000 0.976 344 R CB 0.071 30.392 30.300 0.035 0.000 0.870 344 R HN 0.532 nan 8.270 nan 0.000 0.445 345 E N -0.217 119.949 120.200 -0.057 0.000 2.498 345 E HA 0.017 4.367 4.350 -0.000 0.000 0.203 345 E C -0.497 176.090 176.600 -0.022 0.000 1.013 345 E CA -0.154 56.228 56.400 -0.030 0.000 0.927 345 E CB 0.375 30.073 29.700 -0.002 0.000 1.012 345 E HN 0.298 nan 8.360 nan 0.000 0.482 346 N N 2.007 120.684 118.700 -0.039 0.000 2.714 346 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 346 N C -1.470 174.072 175.510 0.053 0.000 1.024 346 N CA 0.912 53.966 53.050 0.006 0.000 0.726 346 N CB -0.678 37.811 38.487 0.004 0.000 0.908 346 N HN 0.092 nan 8.380 nan 0.000 0.542 347 K N 0.151 120.587 120.400 0.060 0.000 2.508 347 K HA 0.433 4.753 4.320 -0.000 0.000 0.260 347 K C -0.365 176.305 176.600 0.117 0.000 0.949 347 K CA -0.998 55.339 56.287 0.084 0.000 0.834 347 K CB 1.164 33.696 32.500 0.053 0.000 1.365 347 K HN -0.025 nan 8.250 nan 0.000 0.437 348 I N 2.472 123.131 120.570 0.147 0.000 2.618 348 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 348 I C 0.062 176.237 176.117 0.097 0.000 1.146 348 I CA -0.121 61.273 61.300 0.155 0.000 1.425 348 I CB 0.631 38.718 38.000 0.145 0.000 1.383 348 I HN 0.246 nan 8.210 nan 0.000 0.562 349 V N 7.709 127.674 119.914 0.085 0.000 2.333 349 V HA 0.230 4.350 4.120 -0.000 0.000 0.274 349 V C 0.265 176.396 176.094 0.062 0.000 1.028 349 V CA -0.779 61.557 62.300 0.061 0.000 0.851 349 V CB 0.766 32.616 31.823 0.045 0.000 1.000 349 V HN 0.684 nan 8.190 nan 0.000 0.456 350 N N 4.126 122.859 118.700 0.056 0.000 2.514 350 N HA 0.339 5.079 4.740 -0.000 0.000 0.277 350 N C 0.320 175.856 175.510 0.044 0.000 1.126 350 N CA -0.631 52.451 53.050 0.053 0.000 0.978 350 N CB 1.361 39.876 38.487 0.047 0.000 1.106 350 N HN 0.375 nan 8.380 nan 0.000 0.461 351 L N 2.013 123.263 121.223 0.044 0.000 2.129 351 L HA 0.281 4.621 4.340 -0.000 0.000 0.200 351 L C 0.756 177.644 176.870 0.031 0.000 1.159 351 L CA 1.124 55.986 54.840 0.037 0.000 0.795 351 L CB -1.331 40.752 42.059 0.039 0.000 0.951 351 L HN 0.649 nan 8.230 nan 0.000 0.463 352 K N 0.000 120.418 120.400 0.029 0.000 2.780 352 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 352 K CA 0.000 56.301 56.287 0.023 0.000 0.838 352 K CB 0.000 32.512 32.500 0.020 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543