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 3gj8_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGES EKKYVATLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKFGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAMPALAPP EVVMDPALAA QYEHDLEVAQ DATA SEQUENCE TTAL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.589 176.600 -0.019 0.000 1.382 6 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 6 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 7 P HA 0.073 nan 4.420 nan 0.000 0.276 7 P C -0.869 176.399 177.300 -0.054 0.000 1.243 7 P CA -0.418 62.659 63.100 -0.039 0.000 0.768 7 P CB 0.427 32.102 31.700 -0.040 0.000 0.856 8 Q N 1.019 120.782 119.800 -0.063 0.000 2.332 8 Q HA 0.275 4.615 4.340 -0.001 0.000 0.263 8 Q C -0.750 175.167 176.000 -0.138 0.000 0.979 8 Q CA -0.774 54.980 55.803 -0.081 0.000 0.885 8 Q CB 0.564 29.259 28.738 -0.072 0.000 1.218 8 Q HN 0.172 nan 8.270 nan 0.000 0.405 9 V N 4.487 124.303 119.914 -0.163 0.000 2.427 9 V HA 0.098 4.218 4.120 -0.001 0.000 0.268 9 V C 0.097 175.934 176.094 -0.429 0.000 1.046 9 V CA 0.031 62.155 62.300 -0.293 0.000 0.970 9 V CB -0.017 31.682 31.823 -0.206 0.000 1.001 9 V HN 0.909 nan 8.190 nan 0.000 0.476 10 Q N 4.359 123.790 119.800 -0.615 0.000 2.416 10 Q HA 0.759 5.098 4.340 -0.001 0.000 0.281 10 Q C -1.978 173.559 176.000 -0.772 0.000 1.067 10 Q CA -0.845 54.633 55.803 -0.542 0.000 0.809 10 Q CB 2.599 31.200 28.738 -0.228 0.000 1.418 10 Q HN 0.403 nan 8.270 nan 0.000 0.411 11 F N 0.377 120.279 119.950 -0.079 0.000 2.569 11 F HA 0.416 4.943 4.527 -0.001 0.000 0.312 11 F C -0.269 175.606 175.800 0.125 0.000 1.109 11 F CA -0.870 57.134 58.000 0.007 0.000 0.919 11 F CB 2.389 41.383 39.000 -0.009 0.000 1.211 11 F HN 0.542 nan 8.300 nan 0.000 0.446 12 K N 4.068 124.631 120.400 0.272 0.000 2.349 12 K HA 0.512 4.832 4.320 -0.001 0.000 0.288 12 K C -1.391 175.318 176.600 0.183 0.000 1.058 12 K CA -0.262 56.135 56.287 0.185 0.000 0.953 12 K CB 0.589 33.065 32.500 -0.041 0.000 0.997 12 K HN 0.814 nan 8.250 nan 0.000 0.477 13 L N 6.363 127.739 121.223 0.254 0.000 2.325 13 L HA 0.380 4.720 4.340 -0.001 0.000 0.281 13 L C -0.840 176.110 176.870 0.133 0.000 1.004 13 L CA -0.986 53.989 54.840 0.225 0.000 0.823 13 L CB 1.578 43.849 42.059 0.354 0.000 1.236 13 L HN 0.533 nan 8.230 nan 0.000 0.415 14 V N 3.092 123.028 119.914 0.036 0.000 2.481 14 V HA 0.526 4.645 4.120 -0.001 0.000 0.286 14 V C -0.578 175.617 176.094 0.168 0.000 1.042 14 V CA -0.719 61.609 62.300 0.046 0.000 0.928 14 V CB 1.532 33.320 31.823 -0.058 0.000 0.986 14 V HN 0.676 nan 8.190 nan 0.000 0.462 15 L N 7.206 128.576 121.223 0.245 0.000 2.294 15 L HA 0.812 5.152 4.340 -0.001 0.000 0.283 15 L C -0.183 176.724 176.870 0.061 0.000 1.015 15 L CA -0.111 54.810 54.840 0.135 0.000 0.831 15 L CB 1.183 43.340 42.059 0.163 0.000 1.217 15 L HN 0.909 nan 8.230 nan 0.000 0.420 16 V N 1.978 121.836 119.914 -0.093 0.000 3.155 16 V HA 1.143 5.262 4.120 -0.001 0.000 0.313 16 V C -0.019 175.659 176.094 -0.692 0.000 1.162 16 V CA -0.125 61.928 62.300 -0.412 0.000 1.048 16 V CB 1.299 32.948 31.823 -0.289 0.000 1.092 16 V HN 1.249 nan 8.190 nan 0.000 0.447 17 G N 0.189 108.106 108.800 -1.473 0.000 2.326 17 G HA2 0.270 4.229 3.960 -0.001 0.000 0.413 17 G HA3 0.270 4.229 3.960 -0.001 0.000 0.413 17 G C -1.569 172.885 174.900 -0.743 0.000 1.444 17 G CA -0.583 43.815 45.100 -1.171 0.000 1.002 17 G HN 0.984 nan 8.290 nan 0.000 0.649 18 D N -0.046 120.300 120.400 -0.090 0.000 2.443 18 D HA 0.429 5.069 4.640 -0.001 0.000 0.234 18 D C 1.402 177.712 176.300 0.016 0.000 1.172 18 D CA 1.359 55.465 54.000 0.177 0.000 0.878 18 D CB 0.587 41.512 40.800 0.209 0.000 1.204 18 D HN 0.843 nan 8.370 nan 0.000 0.453 19 G N -0.303 108.514 108.800 0.029 0.000 2.414 19 G HA2 0.366 4.326 3.960 -0.001 0.000 0.236 19 G HA3 0.366 4.326 3.960 -0.001 0.000 0.236 19 G C 1.077 175.972 174.900 -0.009 0.000 1.293 19 G CA 0.027 45.112 45.100 -0.025 0.000 0.869 19 G HN 0.811 nan 8.290 nan 0.000 0.556 20 G N 0.914 109.707 108.800 -0.011 0.000 2.176 20 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 20 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 20 G C 1.284 176.188 174.900 0.008 0.000 0.979 20 G CA 1.219 46.321 45.100 0.004 0.000 0.641 20 G HN 1.736 nan 8.290 nan 0.000 0.530 21 T N -2.102 112.448 114.554 -0.006 0.000 3.067 21 T HA 0.419 4.769 4.350 -0.001 0.000 0.261 21 T C 2.198 176.880 174.700 -0.030 0.000 1.110 21 T CA 1.622 63.713 62.100 -0.015 0.000 1.113 21 T CB 0.309 69.159 68.868 -0.030 0.000 0.917 21 T HN 2.205 nan 8.240 nan 0.000 0.499 22 G N 1.360 110.155 108.800 -0.008 0.000 2.141 22 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.164 22 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.164 22 G C 0.665 175.602 174.900 0.061 0.000 1.009 22 G CA 0.147 45.264 45.100 0.029 0.000 0.677 22 G HN 0.492 nan 8.290 nan 0.000 0.508 23 K N -0.282 120.133 120.400 0.025 0.000 2.032 23 K HA -0.081 4.239 4.320 -0.001 0.000 0.209 23 K C 2.539 179.218 176.600 0.132 0.000 1.048 23 K CA 1.916 58.239 56.287 0.061 0.000 0.927 23 K CB -0.327 32.169 32.500 -0.006 0.000 0.712 23 K HN 0.313 nan 8.250 nan 0.000 0.441 24 T N 0.874 115.480 114.554 0.086 0.000 2.746 24 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 24 T C 1.977 176.728 174.700 0.086 0.000 1.039 24 T CA 1.798 63.944 62.100 0.075 0.000 1.142 24 T CB -0.386 68.524 68.868 0.071 0.000 0.866 24 T HN 0.286 nan 8.240 nan 0.000 0.444 25 T N 1.809 116.428 114.554 0.107 0.000 2.720 25 T HA -0.075 4.274 4.350 -0.001 0.000 0.268 25 T C 1.533 176.335 174.700 0.169 0.000 1.037 25 T CA 1.093 63.261 62.100 0.114 0.000 1.144 25 T CB -0.503 68.431 68.868 0.110 0.000 0.864 25 T HN 0.347 nan 8.240 nan 0.000 0.444 26 F N 1.422 121.421 119.950 0.082 0.000 2.075 26 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 26 F C 2.436 178.385 175.800 0.249 0.000 1.113 26 F CA 0.832 58.934 58.000 0.171 0.000 1.218 26 F CB -0.838 38.228 39.000 0.110 0.000 0.984 26 F HN -0.067 nan 8.300 nan 0.000 0.472 27 V N 0.802 120.791 119.914 0.126 0.000 2.490 27 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 27 V C 2.154 178.178 176.094 -0.118 0.000 1.061 27 V CA 2.086 64.353 62.300 -0.056 0.000 1.064 27 V CB -0.511 31.193 31.823 -0.198 0.000 0.670 27 V HN 0.363 nan 8.190 nan 0.000 0.461 28 K N -0.755 119.601 120.400 -0.073 0.000 2.504 28 K HA -0.019 4.301 4.320 -0.001 0.000 0.195 28 K C 2.044 178.617 176.600 -0.044 0.000 1.036 28 K CA 0.150 56.428 56.287 -0.014 0.000 0.984 28 K CB -0.034 32.486 32.500 0.033 0.000 0.788 28 K HN 0.313 nan 8.250 nan 0.000 0.488 29 R N 0.392 120.821 120.500 -0.118 0.000 2.120 29 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 29 R C 0.915 177.003 176.300 -0.354 0.000 1.123 29 R CA 0.967 56.891 56.100 -0.293 0.000 0.975 29 R CB -0.812 29.150 30.300 -0.565 0.000 0.866 29 R HN 0.281 nan 8.270 nan 0.000 0.446 30 H N 1.598 120.456 119.070 -0.353 0.000 2.934 30 H HA 0.081 4.637 4.556 -0.001 0.000 0.273 30 H C 1.246 176.469 175.328 -0.176 0.000 1.121 30 H CA 0.006 55.867 56.048 -0.313 0.000 1.451 30 H CB 0.493 30.132 29.762 -0.205 0.000 1.469 30 H HN 0.009 nan 8.280 nan 0.000 0.476 31 L N 3.158 124.255 121.223 -0.209 0.000 2.046 31 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 31 L C 2.244 179.114 176.870 0.001 0.000 1.077 31 L CA 1.448 56.230 54.840 -0.097 0.000 0.747 31 L CB -0.380 41.588 42.059 -0.151 0.000 0.896 31 L HN 0.516 nan 8.230 nan 0.000 0.432 32 T N -0.476 114.092 114.554 0.024 0.000 2.857 32 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 32 T C 1.870 176.645 174.700 0.124 0.000 1.048 32 T CA 1.109 63.252 62.100 0.071 0.000 1.139 32 T CB -0.459 68.444 68.868 0.059 0.000 0.874 32 T HN 0.541 nan 8.240 nan 0.000 0.455 33 G N 1.324 110.287 108.800 0.271 0.000 2.450 33 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 33 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 33 G C 1.481 176.474 174.900 0.155 0.000 1.130 33 G CA 1.292 46.456 45.100 0.107 0.000 0.760 33 G HN 0.531 nan 8.290 nan 0.000 0.557 34 E N 1.335 121.643 120.200 0.180 0.000 2.112 34 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 34 E C 2.649 179.253 176.600 0.006 0.000 0.979 34 E CA 1.504 57.986 56.400 0.137 0.000 0.814 34 E CB -0.343 29.437 29.700 0.133 0.000 0.762 34 E HN 0.413 nan 8.360 nan 0.000 0.460 35 S N -0.311 115.393 115.700 0.006 0.000 2.453 35 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 35 S C 1.317 175.894 174.600 -0.038 0.000 1.005 35 S CA 0.791 58.979 58.200 -0.020 0.000 0.949 35 S CB -0.175 63.015 63.200 -0.017 0.000 0.774 35 S HN 0.330 nan 8.310 nan 0.000 0.510 36 E N 1.402 121.577 120.200 -0.043 0.000 2.501 36 E HA 0.119 4.469 4.350 -0.001 0.000 0.200 36 E C -0.056 176.485 176.600 -0.098 0.000 1.016 36 E CA -0.341 56.026 56.400 -0.055 0.000 0.921 36 E CB 0.324 30.003 29.700 -0.035 0.000 1.034 36 E HN 0.708 nan 8.360 nan 0.000 0.468 37 K N 1.655 121.955 120.400 -0.167 0.000 2.414 37 K HA 0.117 4.437 4.320 -0.001 0.000 0.272 37 K C -0.289 176.198 176.600 -0.188 0.000 0.993 37 K CA 0.168 56.276 56.287 -0.297 0.000 0.964 37 K CB 0.741 32.859 32.500 -0.636 0.000 0.925 37 K HN -0.237 nan 8.250 nan 0.000 0.487 38 K N 2.520 122.809 120.400 -0.184 0.000 2.323 38 K HA 0.138 4.457 4.320 -0.001 0.000 0.259 38 K C -1.375 175.170 176.600 -0.093 0.000 0.947 38 K CA -0.929 55.287 56.287 -0.118 0.000 0.819 38 K CB 1.142 33.563 32.500 -0.130 0.000 1.109 38 K HN 0.474 nan 8.250 nan 0.000 0.429 39 Y N 2.315 122.525 120.300 -0.150 0.000 2.316 39 Y HA 0.185 4.734 4.550 -0.001 0.000 0.331 39 Y C -0.503 175.321 175.900 -0.127 0.000 1.083 39 Y CA -0.529 57.493 58.100 -0.129 0.000 1.206 39 Y CB 0.928 39.338 38.460 -0.083 0.000 1.195 39 Y HN 0.227 nan 8.280 nan 0.000 0.497 40 V N 8.292 127.711 119.914 -0.824 0.000 2.257 40 V HA 0.312 4.432 4.120 -0.001 0.000 0.269 40 V C 0.883 176.442 176.094 -0.891 0.000 1.040 40 V CA 0.117 62.020 62.300 -0.663 0.000 0.813 40 V CB 0.033 31.555 31.823 -0.502 0.000 1.065 40 V HN 1.066 nan 8.190 nan 0.000 0.457 41 A N 3.935 126.312 122.820 -0.737 0.000 1.908 41 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 41 A C 2.346 179.818 177.584 -0.187 0.000 1.181 41 A CA 2.476 54.247 52.037 -0.443 0.000 0.627 41 A CB -0.533 18.440 19.000 -0.044 0.000 0.818 41 A HN 0.831 nan 8.150 nan 0.000 0.445 42 T N -1.735 112.738 114.554 -0.135 0.000 2.833 42 T HA -0.035 4.315 4.350 -0.001 0.000 0.269 42 T C 1.544 176.236 174.700 -0.013 0.000 1.054 42 T CA 1.557 63.632 62.100 -0.041 0.000 1.135 42 T CB -0.342 68.517 68.868 -0.015 0.000 0.869 42 T HN 0.316 nan 8.240 nan 0.000 0.466 43 L N 0.247 121.445 121.223 -0.041 0.000 2.616 43 L HA 0.410 4.750 4.340 -0.001 0.000 0.229 43 L C 1.589 178.484 176.870 0.042 0.000 1.110 43 L CA 0.134 55.002 54.840 0.046 0.000 0.884 43 L CB -0.302 41.839 42.059 0.137 0.000 1.115 43 L HN 0.542 nan 8.230 nan 0.000 0.481 44 G N 1.707 110.473 108.800 -0.056 0.000 2.351 44 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.297 44 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.297 44 G C -0.432 174.528 174.900 0.100 0.000 1.054 44 G CA 0.129 45.265 45.100 0.060 0.000 1.123 44 G HN 0.107 nan 8.290 nan 0.000 0.512 45 V N -0.014 119.857 119.914 -0.071 0.000 2.925 45 V HA 0.573 4.693 4.120 -0.001 0.000 0.311 45 V C -0.007 176.056 176.094 -0.052 0.000 1.104 45 V CA -0.978 61.327 62.300 0.009 0.000 0.954 45 V CB 2.238 34.038 31.823 -0.039 0.000 1.022 45 V HN 0.465 nan 8.190 nan 0.000 0.427 46 E N 2.092 122.336 120.200 0.073 0.000 2.151 46 E HA 0.544 4.894 4.350 -0.001 0.000 0.275 46 E C -1.349 175.214 176.600 -0.062 0.000 0.936 46 E CA -0.552 55.866 56.400 0.030 0.000 0.777 46 E CB 2.387 32.170 29.700 0.139 0.000 1.108 46 E HN 0.410 nan 8.360 nan 0.000 0.401 47 V N 3.976 123.734 119.914 -0.260 0.000 2.350 47 V HA 0.162 4.281 4.120 -0.001 0.000 0.276 47 V C -0.731 175.299 176.094 -0.107 0.000 1.028 47 V CA -0.678 61.463 62.300 -0.265 0.000 0.860 47 V CB 0.513 32.024 31.823 -0.520 0.000 0.990 47 V HN 0.637 nan 8.190 nan 0.000 0.453 48 H N 6.202 125.264 119.070 -0.014 0.000 2.556 48 H HA 0.406 4.961 4.556 -0.001 0.000 0.310 48 H C -2.496 172.832 175.328 0.001 0.000 1.057 48 H CA -2.177 53.872 56.048 0.002 0.000 1.264 48 H CB 1.323 31.103 29.762 0.031 0.000 1.404 48 H HN 0.414 nan 8.280 nan 0.000 0.462 49 P HA 0.089 nan 4.420 nan 0.000 0.284 49 P C -0.811 176.419 177.300 -0.117 0.000 1.343 49 P CA -0.549 62.555 63.100 0.007 0.000 0.826 49 P CB 0.517 32.206 31.700 -0.018 0.000 0.956 50 L N 5.133 126.263 121.223 -0.155 0.000 2.264 50 L HA 0.253 4.593 4.340 -0.001 0.000 0.287 50 L C 0.188 176.872 176.870 -0.309 0.000 1.039 50 L CA -0.335 54.149 54.840 -0.593 0.000 0.829 50 L CB 1.310 43.058 42.059 -0.519 0.000 1.211 50 L HN 0.117 nan 8.230 nan 0.000 0.427 51 V N 4.354 124.059 119.914 -0.347 0.000 2.546 51 V HA 0.394 4.513 4.120 -0.001 0.000 0.284 51 V C -0.234 175.591 176.094 -0.448 0.000 1.050 51 V CA -0.293 61.864 62.300 -0.238 0.000 0.981 51 V CB 1.064 32.743 31.823 -0.238 0.000 0.990 51 V HN 0.352 nan 8.190 nan 0.000 0.474 52 F N 2.794 122.567 119.950 -0.294 0.000 2.520 52 F HA 0.499 5.026 4.527 -0.001 0.000 0.322 52 F C 0.367 175.922 175.800 -0.408 0.000 1.103 52 F CA -0.695 57.037 58.000 -0.446 0.000 0.926 52 F CB 1.427 39.965 39.000 -0.770 0.000 1.154 52 F HN 0.436 nan 8.300 nan 0.000 0.453 53 H N 1.642 120.716 119.070 0.007 0.000 2.640 53 H HA 0.298 4.853 4.556 -0.000 0.000 0.297 53 H C 0.231 175.679 175.328 0.201 0.000 1.073 53 H CA -0.141 55.957 56.048 0.083 0.000 1.305 53 H CB 1.306 31.092 29.762 0.040 0.000 1.404 53 H HN 0.684 nan 8.280 nan 0.000 0.459 54 T N -0.334 114.419 114.554 0.332 0.000 2.948 54 T HA 0.041 4.391 4.350 -0.001 0.000 0.285 54 T C 1.471 176.313 174.700 0.236 0.000 1.019 54 T CA -0.995 61.325 62.100 0.367 0.000 1.013 54 T CB 1.143 70.223 68.868 0.353 0.000 1.117 54 T HN 0.597 nan 8.240 nan 0.000 0.533 55 N N 0.611 119.425 118.700 0.189 0.000 2.520 55 N HA -0.118 4.621 4.740 -0.001 0.000 0.185 55 N C 1.006 176.578 175.510 0.103 0.000 1.068 55 N CA 0.576 53.702 53.050 0.126 0.000 0.911 55 N CB -0.242 38.302 38.487 0.095 0.000 0.961 55 N HN 0.644 nan 8.380 nan 0.000 0.446 56 R N 0.062 120.630 120.500 0.114 0.000 2.633 56 R HA 0.327 4.666 4.340 -0.001 0.000 0.348 56 R C 0.232 176.590 176.300 0.096 0.000 1.100 56 R CA 0.249 56.402 56.100 0.090 0.000 1.068 56 R CB 0.599 30.945 30.300 0.075 0.000 1.351 56 R HN 0.333 nan 8.270 nan 0.000 0.575 57 G N 1.475 110.349 108.800 0.122 0.000 2.592 57 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.684 57 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.684 57 G C -2.988 171.993 174.900 0.135 0.000 1.291 57 G CA -1.349 43.825 45.100 0.123 0.000 0.891 57 G HN -0.086 nan 8.290 nan 0.000 0.544 58 P HA 0.554 nan 4.420 nan 0.000 0.271 58 P C -0.108 177.188 177.300 -0.007 0.000 1.216 58 P CA -0.023 63.073 63.100 -0.006 0.000 0.776 58 P CB 0.588 32.261 31.700 -0.044 0.000 0.881 59 I N 2.077 122.641 120.570 -0.009 0.000 2.533 59 I HA 0.382 4.552 4.170 -0.001 0.000 0.290 59 I C 0.163 176.242 176.117 -0.063 0.000 1.056 59 I CA -0.901 60.384 61.300 -0.025 0.000 1.057 59 I CB 2.364 40.402 38.000 0.062 0.000 1.240 59 I HN 0.153 nan 8.210 nan 0.000 0.423 60 K N 5.689 126.000 120.400 -0.148 0.000 2.307 60 K HA 0.529 4.849 4.320 -0.001 0.000 0.263 60 K C -1.583 174.964 176.600 -0.088 0.000 0.973 60 K CA -0.395 55.843 56.287 -0.081 0.000 0.846 60 K CB 0.963 33.414 32.500 -0.081 0.000 1.100 60 K HN 0.301 nan 8.250 nan 0.000 0.438 61 F N 3.393 123.479 119.950 0.226 0.000 2.361 61 F HA 0.289 4.816 4.527 -0.001 0.000 0.364 61 F C 0.239 176.171 175.800 0.219 0.000 1.120 61 F CA -0.873 57.303 58.000 0.294 0.000 1.102 61 F CB 0.953 40.184 39.000 0.385 0.000 1.183 61 F HN 0.403 nan 8.300 nan 0.000 0.476 62 N N 3.679 122.608 118.700 0.382 0.000 2.448 62 N HA 0.142 4.882 4.740 -0.001 0.000 0.250 62 N C -0.645 175.151 175.510 0.476 0.000 1.136 62 N CA -0.031 53.222 53.050 0.338 0.000 0.953 62 N CB 1.198 39.863 38.487 0.298 0.000 1.251 62 N HN 0.192 nan 8.380 nan 0.000 0.502 63 V N 2.738 122.904 119.914 0.419 0.000 2.406 63 V HA 0.177 4.297 4.120 -0.001 0.000 0.272 63 V C -0.163 176.203 176.094 0.454 0.000 1.043 63 V CA -0.732 61.832 62.300 0.440 0.000 0.915 63 V CB 0.312 32.348 31.823 0.355 0.000 0.988 63 V HN 0.485 nan 8.190 nan 0.000 0.466 64 W N 3.388 124.763 121.300 0.126 0.000 2.342 64 W HA 0.468 5.127 4.660 -0.001 0.000 0.310 64 W C 0.088 176.747 176.519 0.233 0.000 1.128 64 W CA -0.691 56.716 57.345 0.103 0.000 1.322 64 W CB 0.687 30.032 29.460 -0.192 0.000 1.251 64 W HN 0.532 nan 8.180 nan 0.000 0.439 65 D N 2.024 122.652 120.400 0.380 0.000 2.278 65 D HA 0.300 4.940 4.640 -0.001 0.000 0.245 65 D C 0.376 176.851 176.300 0.292 0.000 1.052 65 D CA -0.273 53.910 54.000 0.305 0.000 0.834 65 D CB 1.310 42.234 40.800 0.208 0.000 1.194 65 D HN 0.239 nan 8.370 nan 0.000 0.481 66 T N 0.298 114.975 114.554 0.204 0.000 2.766 66 T HA 0.429 4.779 4.350 -0.001 0.000 0.295 66 T C 0.801 175.582 174.700 0.134 0.000 1.024 66 T CA -0.338 61.836 62.100 0.124 0.000 1.018 66 T CB 1.246 70.099 68.868 -0.024 0.000 1.002 66 T HN 0.332 nan 8.240 nan 0.000 0.532 67 A N -0.358 122.544 122.820 0.136 0.000 2.684 67 A HA 0.646 4.966 4.320 -0.001 0.000 0.288 67 A C 1.628 179.287 177.584 0.125 0.000 1.337 67 A CA 0.086 52.207 52.037 0.141 0.000 0.946 67 A CB -1.253 17.854 19.000 0.178 0.000 1.093 67 A HN 2.117 nan 8.150 nan 0.000 0.543 68 G N -0.875 107.979 108.800 0.090 0.000 2.175 68 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.244 68 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.244 68 G C 0.768 175.724 174.900 0.092 0.000 0.982 68 G CA 0.536 45.678 45.100 0.070 0.000 0.641 68 G HN 0.509 nan 8.290 nan 0.000 0.527 69 Q N 0.804 120.698 119.800 0.155 0.000 2.291 69 Q HA 0.023 4.362 4.340 -0.001 0.000 0.206 69 Q C 2.342 178.441 176.000 0.164 0.000 0.976 69 Q CA 1.574 57.536 55.803 0.265 0.000 0.875 69 Q CB -0.175 28.683 28.738 0.199 0.000 0.927 69 Q HN 0.812 nan 8.270 nan 0.000 0.450 70 E N 1.504 121.745 120.200 0.068 0.000 2.333 70 E HA -0.232 4.118 4.350 -0.001 0.000 0.198 70 E C 0.935 177.548 176.600 0.021 0.000 1.007 70 E CA 1.045 57.530 56.400 0.143 0.000 0.845 70 E CB -0.129 29.677 29.700 0.176 0.000 0.766 70 E HN 0.357 nan 8.360 nan 0.000 0.507 71 K N -0.367 119.876 120.400 -0.262 0.000 2.362 71 K HA -0.031 4.289 4.320 -0.001 0.000 0.200 71 K C 0.798 176.995 176.600 -0.672 0.000 1.046 71 K CA 1.094 57.029 56.287 -0.586 0.000 0.952 71 K CB -0.080 31.833 32.500 -0.978 0.000 0.753 71 K HN 0.159 nan 8.250 nan 0.000 0.466 72 F N -0.947 119.042 119.950 0.065 0.000 2.706 72 F HA 0.330 4.856 4.527 -0.001 0.000 0.313 72 F C 0.876 176.694 175.800 0.029 0.000 1.096 72 F CA -0.310 57.715 58.000 0.042 0.000 1.219 72 F CB 1.365 40.388 39.000 0.038 0.000 1.051 72 F HN -0.036 nan 8.300 nan 0.000 0.568 73 G N -0.571 108.311 108.800 0.137 0.000 2.343 73 G HA2 0.367 4.327 3.960 -0.001 0.000 0.289 73 G HA3 0.367 4.327 3.960 -0.001 0.000 0.289 73 G C -0.398 174.531 174.900 0.048 0.000 1.295 73 G CA -0.480 44.660 45.100 0.067 0.000 0.869 73 G HN 0.272 nan 8.290 nan 0.000 0.522 74 G N -1.167 107.631 108.800 -0.004 0.000 2.664 74 G HA2 0.509 4.468 3.960 -0.001 0.000 0.242 74 G HA3 0.509 4.468 3.960 -0.001 0.000 0.242 74 G C 0.302 175.282 174.900 0.134 0.000 1.225 74 G CA -0.296 44.815 45.100 0.019 0.000 0.849 74 G HN 0.731 nan 8.290 nan 0.000 0.581 75 L N 0.064 121.419 121.223 0.220 0.000 2.379 75 L HA 0.422 4.761 4.340 -0.001 0.000 0.269 75 L C 1.054 178.043 176.870 0.198 0.000 1.084 75 L CA -0.787 54.120 54.840 0.112 0.000 0.802 75 L CB 1.072 43.010 42.059 -0.202 0.000 1.175 75 L HN 0.499 nan 8.230 nan 0.000 0.448 76 R N 0.449 121.041 120.500 0.153 0.000 2.679 76 R HA 0.017 4.357 4.340 -0.001 0.000 0.269 76 R C 0.363 176.819 176.300 0.260 0.000 1.076 76 R CA -0.698 55.514 56.100 0.186 0.000 1.160 76 R CB 0.450 30.839 30.300 0.148 0.000 1.054 76 R HN 0.533 nan 8.270 nan 0.000 0.507 77 D N 1.369 121.908 120.400 0.231 0.000 2.133 77 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 77 D C 1.910 178.334 176.300 0.208 0.000 0.997 77 D CA 1.817 55.964 54.000 0.243 0.000 0.840 77 D CB -0.455 40.433 40.800 0.147 0.000 0.947 77 D HN 0.834 nan 8.370 nan 0.000 0.452 78 G N -0.530 108.369 108.800 0.166 0.000 2.462 78 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.220 78 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.220 78 G C 1.564 176.536 174.900 0.120 0.000 1.121 78 G CA 0.724 45.906 45.100 0.137 0.000 0.758 78 G HN 0.342 nan 8.290 nan 0.000 0.559 79 Y N 0.253 120.574 120.300 0.036 0.000 2.181 79 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 79 Y C 2.374 178.081 175.900 -0.322 0.000 1.146 79 Y CA 1.584 59.648 58.100 -0.059 0.000 1.164 79 Y CB -0.087 38.273 38.460 -0.168 0.000 0.982 79 Y HN 0.243 nan 8.280 nan 0.000 0.515 80 Y N -0.424 119.873 120.300 -0.006 0.000 2.420 80 Y HA 0.047 4.597 4.550 -0.001 0.000 0.292 80 Y C 0.903 176.665 175.900 -0.230 0.000 1.119 80 Y CA -0.105 57.930 58.100 -0.108 0.000 1.229 80 Y CB -0.401 38.100 38.460 0.069 0.000 1.026 80 Y HN 0.006 nan 8.280 nan 0.000 0.554 81 I N 1.849 122.389 120.570 -0.050 0.000 2.752 81 I HA -0.159 4.011 4.170 -0.001 0.000 0.289 81 I C 0.507 176.524 176.117 -0.166 0.000 1.197 81 I CA 0.239 61.500 61.300 -0.064 0.000 1.432 81 I CB 0.274 38.262 38.000 -0.020 0.000 1.359 81 I HN 0.375 nan 8.210 nan 0.000 0.571 82 Q N 3.012 122.757 119.800 -0.093 0.000 2.460 82 Q HA -0.218 4.121 4.340 -0.001 0.000 0.248 82 Q C 0.129 176.057 176.000 -0.121 0.000 0.847 82 Q CA 1.104 56.855 55.803 -0.086 0.000 1.214 82 Q CB -2.414 26.281 28.738 -0.072 0.000 1.523 82 Q HN 0.876 nan 8.270 nan 0.000 0.602 83 A N 0.555 123.279 122.820 -0.159 0.000 2.498 83 A HA 0.212 4.532 4.320 -0.001 0.000 0.239 83 A C 1.121 178.698 177.584 -0.012 0.000 1.068 83 A CA 0.612 52.567 52.037 -0.136 0.000 0.766 83 A CB 0.271 19.199 19.000 -0.120 0.000 1.003 83 A HN 0.342 nan 8.150 nan 0.000 0.497 84 Q N -0.261 119.571 119.800 0.054 0.000 2.280 84 Q HA 0.237 4.577 4.340 -0.001 0.000 0.228 84 Q C -0.026 176.022 176.000 0.080 0.000 0.857 84 Q CA 0.606 56.472 55.803 0.104 0.000 0.939 84 Q CB 0.584 29.465 28.738 0.238 0.000 1.114 84 Q HN 0.995 nan 8.270 nan 0.000 0.514 85 C N -3.187 116.168 119.300 0.092 0.000 3.259 85 C HA 0.952 5.412 4.460 -0.001 0.000 0.344 85 C C -1.383 173.660 174.990 0.088 0.000 1.401 85 C CA -1.017 58.054 59.018 0.089 0.000 1.219 85 C CB 1.067 28.866 27.740 0.099 0.000 1.521 85 C HN 0.157 nan 8.230 nan 0.000 0.455 86 A N 0.363 123.229 122.820 0.076 0.000 2.606 86 A HA 0.891 5.211 4.320 -0.001 0.000 0.293 86 A C -1.631 175.960 177.584 0.012 0.000 1.082 86 A CA -0.531 51.547 52.037 0.067 0.000 0.685 86 A CB 1.043 20.107 19.000 0.108 0.000 1.284 86 A HN 1.122 nan 8.150 nan 0.000 0.408 87 I N 1.482 122.039 120.570 -0.022 0.000 2.436 87 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 87 I C -0.863 175.216 176.117 -0.064 0.000 1.010 87 I CA -0.361 60.878 61.300 -0.101 0.000 1.098 87 I CB 1.772 39.638 38.000 -0.224 0.000 1.266 87 I HN 0.485 nan 8.210 nan 0.000 0.434 88 I N 6.527 127.075 120.570 -0.037 0.000 2.321 88 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 88 I C -0.241 175.846 176.117 -0.050 0.000 0.998 88 I CA -0.344 60.940 61.300 -0.026 0.000 1.227 88 I CB 1.607 39.663 38.000 0.094 0.000 1.368 88 I HN 0.525 nan 8.210 nan 0.000 0.466 89 M N 7.730 127.254 119.600 -0.127 0.000 2.404 89 M HA 0.584 5.063 4.480 -0.001 0.000 0.338 89 M C -1.253 175.059 176.300 0.020 0.000 1.150 89 M CA -0.481 54.730 55.300 -0.148 0.000 1.016 89 M CB 1.653 34.101 32.600 -0.252 0.000 1.672 89 M HN 0.531 nan 8.290 nan 0.000 0.448 90 F N 0.432 120.354 119.950 -0.046 0.000 2.706 90 F HA 0.736 5.263 4.527 -0.001 0.000 0.328 90 F C -1.420 174.386 175.800 0.010 0.000 1.123 90 F CA -1.222 56.783 58.000 0.008 0.000 0.978 90 F CB 0.826 39.886 39.000 0.100 0.000 1.404 90 F HN 0.416 nan 8.300 nan 0.000 0.497 91 D N 0.963 121.468 120.400 0.174 0.000 2.381 91 D HA 0.273 4.912 4.640 -0.001 0.000 0.235 91 D C 0.765 177.158 176.300 0.156 0.000 1.068 91 D CA -0.565 53.462 54.000 0.045 0.000 0.832 91 D CB 1.995 42.837 40.800 0.070 0.000 1.101 91 D HN 0.682 nan 8.370 nan 0.000 0.515 92 V N 2.147 122.074 119.914 0.021 0.000 3.241 92 V HA -0.049 4.070 4.120 -0.001 0.000 0.269 92 V C 1.415 177.551 176.094 0.070 0.000 1.151 92 V CA 1.895 64.251 62.300 0.092 0.000 1.158 92 V CB -1.296 30.511 31.823 -0.025 0.000 0.764 92 V HN 0.678 nan 8.190 nan 0.000 0.508 93 T N -3.433 111.159 114.554 0.062 0.000 3.086 93 T HA 0.241 4.590 4.350 -0.001 0.000 0.250 93 T C 0.801 175.539 174.700 0.063 0.000 1.074 93 T CA 0.610 62.741 62.100 0.052 0.000 0.988 93 T CB 0.039 68.931 68.868 0.040 0.000 0.988 93 T HN 0.526 nan 8.240 nan 0.000 0.530 94 S N 0.348 116.105 115.700 0.096 0.000 2.745 94 S HA 0.418 4.887 4.470 -0.001 0.000 0.283 94 S C 0.951 175.622 174.600 0.119 0.000 1.170 94 S CA -0.911 57.345 58.200 0.093 0.000 1.119 94 S CB 0.732 63.985 63.200 0.088 0.000 1.035 94 S HN 0.366 nan 8.310 nan 0.000 0.483 95 R N 2.389 122.939 120.500 0.083 0.000 2.096 95 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 95 R C 2.035 178.387 176.300 0.087 0.000 1.127 95 R CA 1.393 57.541 56.100 0.080 0.000 0.968 95 R CB -0.507 29.819 30.300 0.044 0.000 0.861 95 R HN 0.549 nan 8.270 nan 0.000 0.440 96 V N 1.715 121.667 119.914 0.064 0.000 2.490 96 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 96 V C 2.418 178.545 176.094 0.054 0.000 1.061 96 V CA 2.518 64.843 62.300 0.042 0.000 1.064 96 V CB -0.450 31.391 31.823 0.031 0.000 0.670 96 V HN 0.600 nan 8.190 nan 0.000 0.461 97 T N -2.525 112.094 114.554 0.108 0.000 2.867 97 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 97 T C 1.859 176.631 174.700 0.119 0.000 1.057 97 T CA 1.949 64.142 62.100 0.156 0.000 1.136 97 T CB -0.687 68.310 68.868 0.214 0.000 0.874 97 T HN 0.618 nan 8.240 nan 0.000 0.466 98 Y N 2.123 122.357 120.300 -0.110 0.000 2.263 98 Y HA 0.175 4.724 4.550 -0.001 0.000 0.292 98 Y C 2.330 178.046 175.900 -0.308 0.000 1.130 98 Y CA 1.021 58.841 58.100 -0.467 0.000 1.179 98 Y CB -0.194 37.868 38.460 -0.664 0.000 0.998 98 Y HN 0.111 nan 8.280 nan 0.000 0.532 99 K N 0.069 120.347 120.400 -0.204 0.000 2.209 99 K HA -0.170 4.150 4.320 -0.001 0.000 0.204 99 K C 1.381 177.819 176.600 -0.270 0.000 1.048 99 K CA 1.692 57.835 56.287 -0.240 0.000 0.940 99 K CB -0.292 32.155 32.500 -0.090 0.000 0.729 99 K HN 0.506 nan 8.250 nan 0.000 0.451 100 N N 0.058 118.649 118.700 -0.182 0.000 2.412 100 N HA -0.038 4.701 4.740 -0.001 0.000 0.184 100 N C 1.340 176.776 175.510 -0.123 0.000 1.101 100 N CA -0.196 52.773 53.050 -0.135 0.000 0.881 100 N CB 0.378 38.867 38.487 0.003 0.000 0.969 100 N HN -0.108 nan 8.380 nan 0.000 0.459 101 V N 2.028 121.772 119.914 -0.284 0.000 2.282 101 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 101 V C -0.757 175.011 176.094 -0.544 0.000 1.057 101 V CA 1.938 64.022 62.300 -0.360 0.000 1.032 101 V CB -1.102 30.309 31.823 -0.687 0.000 0.645 101 V HN 0.240 nan 8.190 nan 0.000 0.447 102 P HA -0.133 nan 4.420 nan 0.000 0.218 102 P C 1.185 178.380 177.300 -0.175 0.000 1.148 102 P CA 1.621 64.393 63.100 -0.546 0.000 0.822 102 P CB -0.226 31.288 31.700 -0.311 0.000 0.784 103 N N -1.784 116.781 118.700 -0.225 0.000 2.142 103 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 103 N C 1.641 177.010 175.510 -0.236 0.000 1.023 103 N CA 0.909 53.804 53.050 -0.258 0.000 0.852 103 N CB -0.495 37.750 38.487 -0.404 0.000 0.998 103 N HN 0.202 nan 8.380 nan 0.000 0.424 104 W N 0.910 122.169 121.300 -0.068 0.000 2.355 104 W HA -0.145 4.515 4.660 -0.000 0.000 0.309 104 W C 2.588 179.114 176.519 0.012 0.000 1.206 104 W CA 0.847 58.188 57.345 -0.007 0.000 1.284 104 W CB -0.516 28.945 29.460 0.002 0.000 1.145 104 W HN 0.275 nan 8.180 nan 0.000 0.502 105 H N 0.901 120.060 119.070 0.148 0.000 2.352 105 H HA -0.170 4.385 4.556 -0.001 0.000 0.299 105 H C 2.351 177.729 175.328 0.083 0.000 1.097 105 H CA 2.140 58.279 56.048 0.151 0.000 1.311 105 H CB -0.158 29.765 29.762 0.267 0.000 1.377 105 H HN 0.125 nan 8.280 nan 0.000 0.504 106 R N 0.293 120.855 120.500 0.103 0.000 2.080 106 R HA -0.133 4.207 4.340 -0.001 0.000 0.236 106 R C 1.831 178.062 176.300 -0.114 0.000 1.137 106 R CA 2.055 58.155 56.100 -0.000 0.000 0.943 106 R CB -0.094 30.206 30.300 -0.001 0.000 0.846 106 R HN 0.303 nan 8.270 nan 0.000 0.431 107 D N 0.639 120.961 120.400 -0.129 0.000 2.149 107 D HA -0.178 4.462 4.640 -0.001 0.000 0.198 107 D C 1.809 177.826 176.300 -0.472 0.000 0.990 107 D CA 0.876 54.744 54.000 -0.220 0.000 0.839 107 D CB -0.224 40.503 40.800 -0.122 0.000 0.948 107 D HN 0.187 nan 8.370 nan 0.000 0.460 108 L N 0.451 121.446 121.223 -0.379 0.000 2.005 108 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 108 L C 2.167 178.833 176.870 -0.341 0.000 1.072 108 L CA 1.395 55.965 54.840 -0.449 0.000 0.744 108 L CB -0.584 41.411 42.059 -0.108 0.000 0.895 108 L HN -0.121 nan 8.230 nan 0.000 0.433 109 V N 0.391 120.125 119.914 -0.300 0.000 2.626 109 V HA -0.207 3.912 4.120 -0.001 0.000 0.252 109 V C 2.763 178.762 176.094 -0.159 0.000 1.067 109 V CA 1.659 63.822 62.300 -0.228 0.000 1.081 109 V CB -0.884 30.775 31.823 -0.274 0.000 0.686 109 V HN 0.541 nan 8.190 nan 0.000 0.468 110 R N 0.003 120.399 120.500 -0.173 0.000 2.105 110 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 110 R C 1.938 178.171 176.300 -0.110 0.000 1.135 110 R CA 1.885 57.910 56.100 -0.124 0.000 0.967 110 R CB -0.082 30.144 30.300 -0.123 0.000 0.861 110 R HN 0.437 nan 8.270 nan 0.000 0.442 111 V N -1.072 118.747 119.914 -0.159 0.000 2.949 111 V HA -0.080 4.039 4.120 -0.001 0.000 0.245 111 V C 1.701 177.759 176.094 -0.059 0.000 1.086 111 V CA 0.926 63.171 62.300 -0.091 0.000 1.097 111 V CB 0.661 32.439 31.823 -0.075 0.000 0.762 111 V HN 0.468 nan 8.190 nan 0.000 0.470 112 C N -1.318 117.933 119.300 -0.083 0.000 3.230 112 C HA 0.346 4.805 4.460 -0.001 0.000 0.300 112 C C 1.127 176.094 174.990 -0.039 0.000 1.292 112 C CA -0.603 58.389 59.018 -0.044 0.000 1.707 112 C CB -0.409 27.315 27.740 -0.027 0.000 2.181 112 C HN 0.708 nan 8.230 nan 0.000 0.655 113 E N 0.493 120.658 120.200 -0.059 0.000 3.148 113 E HA -0.337 4.012 4.350 -0.001 0.000 0.288 113 E C -0.147 176.434 176.600 -0.031 0.000 1.422 113 E CA 1.037 57.412 56.400 -0.041 0.000 1.799 113 E CB -1.070 28.618 29.700 -0.019 0.000 1.952 113 E HN 0.421 nan 8.360 nan 0.000 0.525 114 N N 1.537 120.236 118.700 -0.002 0.000 3.250 114 N HA 0.198 4.938 4.740 -0.001 0.000 0.307 114 N C -0.376 175.154 175.510 0.033 0.000 1.355 114 N CA -0.001 53.063 53.050 0.024 0.000 1.192 114 N CB -0.608 37.898 38.487 0.031 0.000 1.478 114 N HN 0.373 nan 8.380 nan 0.000 0.543 115 I N -2.171 118.418 120.570 0.030 0.000 2.823 115 I HA 0.540 4.710 4.170 -0.001 0.000 0.290 115 I C -2.039 174.128 176.117 0.083 0.000 1.091 115 I CA -2.271 59.056 61.300 0.044 0.000 1.365 115 I CB 0.237 38.261 38.000 0.039 0.000 1.427 115 I HN 0.054 nan 8.210 nan 0.000 0.583 116 P HA 0.353 nan 4.420 nan 0.000 0.271 116 P C -0.879 176.558 177.300 0.228 0.000 1.220 116 P CA 0.347 63.557 63.100 0.183 0.000 0.768 116 P CB 0.478 32.230 31.700 0.086 0.000 0.848 117 I N 2.534 123.275 120.570 0.285 0.000 2.582 117 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 117 I C -0.571 175.577 176.117 0.052 0.000 1.066 117 I CA -1.133 60.272 61.300 0.174 0.000 1.053 117 I CB 2.448 40.563 38.000 0.191 0.000 1.241 117 I HN -0.047 nan 8.210 nan 0.000 0.421 118 V N 5.956 125.848 119.914 -0.036 0.000 2.483 118 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 118 V C -0.405 175.616 176.094 -0.122 0.000 1.035 118 V CA -0.716 61.462 62.300 -0.204 0.000 0.896 118 V CB 2.006 33.697 31.823 -0.219 0.000 0.986 118 V HN 0.417 nan 8.190 nan 0.000 0.447 119 L N 5.421 126.582 121.223 -0.103 0.000 2.275 119 L HA 0.624 4.964 4.340 -0.001 0.000 0.288 119 L C -0.524 176.297 176.870 -0.082 0.000 1.046 119 L CA 0.336 55.218 54.840 0.070 0.000 0.805 119 L CB 0.906 43.153 42.059 0.314 0.000 1.193 119 L HN 0.779 nan 8.230 nan 0.000 0.426 120 C N 3.905 123.120 119.300 -0.140 0.000 2.369 120 C HA 0.737 5.197 4.460 -0.001 0.000 0.322 120 C C 0.643 175.314 174.990 -0.531 0.000 1.258 120 C CA -0.889 57.879 59.018 -0.418 0.000 1.487 120 C CB 0.802 28.229 27.740 -0.523 0.000 2.165 120 C HN 0.994 nan 8.230 nan 0.000 0.483 121 G N 3.028 111.467 108.800 -0.602 0.000 2.404 121 G HA2 0.393 4.353 3.960 -0.001 0.000 0.316 121 G HA3 0.393 4.353 3.960 -0.001 0.000 0.316 121 G C -0.448 174.131 174.900 -0.536 0.000 1.074 121 G CA 0.024 44.516 45.100 -1.013 0.000 0.989 121 G HN 0.725 nan 8.290 nan 0.000 0.430 122 N N 1.251 119.653 118.700 -0.496 0.000 2.476 122 N HA 0.313 5.053 4.740 -0.001 0.000 0.275 122 N C 0.568 176.000 175.510 -0.128 0.000 1.190 122 N CA -0.495 52.408 53.050 -0.245 0.000 0.977 122 N CB 0.560 38.919 38.487 -0.214 0.000 1.200 122 N HN 0.528 nan 8.380 nan 0.000 0.515 123 K N -0.612 119.769 120.400 -0.031 0.000 3.299 123 K HA -0.113 4.207 4.320 -0.001 0.000 0.284 123 K C 0.574 177.188 176.600 0.023 0.000 1.235 123 K CA 0.714 57.008 56.287 0.011 0.000 0.833 123 K CB -2.388 30.115 32.500 0.004 0.000 1.330 123 K HN 0.416 nan 8.250 nan 0.000 0.510 124 V N -1.650 118.289 119.914 0.041 0.000 3.510 124 V HA -0.130 3.990 4.120 -0.001 0.000 0.270 124 V C 1.938 178.115 176.094 0.138 0.000 1.201 124 V CA 1.595 63.934 62.300 0.065 0.000 1.166 124 V CB -0.286 31.573 31.823 0.060 0.000 0.825 124 V HN 0.386 nan 8.190 nan 0.000 0.484 125 D N 1.137 121.587 120.400 0.084 0.000 2.269 125 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 125 D C 0.917 177.253 176.300 0.060 0.000 0.963 125 D CA 0.344 54.377 54.000 0.055 0.000 0.864 125 D CB -0.115 40.712 40.800 0.045 0.000 0.936 125 D HN 0.543 nan 8.370 nan 0.000 0.505 126 I N 1.851 122.462 120.570 0.067 0.000 2.505 126 I HA -0.029 4.140 4.170 -0.001 0.000 0.287 126 I C 1.902 178.066 176.117 0.078 0.000 1.104 126 I CA -0.291 61.044 61.300 0.058 0.000 1.387 126 I CB 1.171 39.199 38.000 0.047 0.000 1.404 126 I HN -0.131 nan 8.210 nan 0.000 0.528 127 K N 4.355 124.791 120.400 0.059 0.000 2.044 127 K HA -0.235 4.085 4.320 -0.001 0.000 0.210 127 K C 0.846 177.492 176.600 0.076 0.000 1.049 127 K CA 1.645 57.969 56.287 0.060 0.000 0.927 127 K CB 0.051 32.568 32.500 0.029 0.000 0.713 127 K HN 0.579 nan 8.250 nan 0.000 0.443 128 D N 1.186 121.620 120.400 0.056 0.000 2.600 128 D HA -0.011 4.629 4.640 -0.001 0.000 0.226 128 D C -0.732 175.600 176.300 0.054 0.000 1.119 128 D CA 0.025 54.055 54.000 0.051 0.000 1.051 128 D CB -0.223 40.598 40.800 0.036 0.000 1.106 128 D HN 0.146 nan 8.370 nan 0.000 0.491 129 R N 1.982 122.525 120.500 0.072 0.000 2.390 129 R HA 0.143 4.482 4.340 -0.001 0.000 0.291 129 R C 0.827 177.142 176.300 0.025 0.000 1.070 129 R CA -0.382 55.745 56.100 0.046 0.000 1.014 129 R CB 0.752 31.079 30.300 0.045 0.000 1.007 129 R HN 0.016 nan 8.270 nan 0.000 0.466 130 K N 2.603 123.011 120.400 0.013 0.000 2.262 130 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 130 K C 0.069 176.657 176.600 -0.020 0.000 1.058 130 K CA 0.584 56.876 56.287 0.007 0.000 0.974 130 K CB 0.504 33.017 32.500 0.021 0.000 0.910 130 K HN 0.371 nan 8.250 nan 0.000 0.484 131 V N 4.147 124.047 119.914 -0.023 0.000 2.320 131 V HA 0.181 4.301 4.120 -0.001 0.000 0.265 131 V C 0.128 176.154 176.094 -0.114 0.000 1.048 131 V CA -0.446 61.802 62.300 -0.088 0.000 0.865 131 V CB 0.568 32.358 31.823 -0.054 0.000 1.043 131 V HN 0.097 nan 8.190 nan 0.000 0.474 132 K N 2.703 123.024 120.400 -0.131 0.000 2.132 132 K HA 0.666 4.985 4.320 -0.001 0.000 0.241 132 K C 1.490 177.997 176.600 -0.154 0.000 1.000 132 K CA -0.118 56.094 56.287 -0.124 0.000 0.911 132 K CB 1.148 33.613 32.500 -0.059 0.000 1.093 132 K HN 0.504 nan 8.250 nan 0.000 0.460 133 A N 1.685 124.436 122.820 -0.116 0.000 1.917 133 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 133 A C 1.877 179.391 177.584 -0.116 0.000 1.182 133 A CA 2.110 54.080 52.037 -0.111 0.000 0.633 133 A CB -0.731 18.250 19.000 -0.032 0.000 0.819 133 A HN 0.848 nan 8.150 nan 0.000 0.448 134 K N -0.801 119.547 120.400 -0.087 0.000 2.209 134 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 134 K C 1.553 178.088 176.600 -0.109 0.000 1.048 134 K CA 1.794 58.034 56.287 -0.079 0.000 0.940 134 K CB -0.326 32.142 32.500 -0.052 0.000 0.729 134 K HN 0.304 nan 8.250 nan 0.000 0.451 135 S N 0.784 116.387 115.700 -0.162 0.000 2.524 135 S HA 0.214 4.684 4.470 -0.001 0.000 0.216 135 S C 0.715 175.120 174.600 -0.326 0.000 0.987 135 S CA -0.188 57.885 58.200 -0.211 0.000 0.909 135 S CB 0.021 63.073 63.200 -0.246 0.000 0.781 135 S HN 0.192 nan 8.310 nan 0.000 0.521 136 I N 2.004 122.366 120.570 -0.347 0.000 2.294 136 I HA 0.161 4.330 4.170 -0.001 0.000 0.295 136 I C 0.436 176.520 176.117 -0.054 0.000 1.098 136 I CA 0.002 61.072 61.300 -0.383 0.000 1.277 136 I CB 0.945 38.609 38.000 -0.560 0.000 1.434 136 I HN -0.016 nan 8.210 nan 0.000 0.498 137 V N 5.913 125.891 119.914 0.106 0.000 3.408 137 V HA -0.066 4.054 4.120 -0.001 0.000 0.263 137 V C 1.355 177.430 176.094 -0.032 0.000 1.503 137 V CA 0.085 62.375 62.300 -0.016 0.000 1.046 137 V CB 0.197 32.008 31.823 -0.020 0.000 0.851 137 V HN 0.687 nan 8.190 nan 0.000 0.435 138 F N 2.537 122.515 119.950 0.047 0.000 2.120 138 F HA -0.309 4.218 4.527 -0.001 0.000 0.300 138 F C 2.422 178.165 175.800 -0.096 0.000 1.095 138 F CA 2.853 60.812 58.000 -0.069 0.000 1.249 138 F CB -0.309 38.609 39.000 -0.137 0.000 0.995 138 F HN 0.644 nan 8.300 nan 0.000 0.480 139 H N -1.538 117.498 119.070 -0.057 0.000 2.389 139 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 139 H C 2.256 177.455 175.328 -0.215 0.000 1.081 139 H CA 1.394 57.355 56.048 -0.145 0.000 1.345 139 H CB -0.736 29.010 29.762 -0.026 0.000 1.393 139 H HN 0.193 nan 8.280 nan 0.000 0.520 140 R N 0.956 120.930 120.500 -0.877 0.000 2.120 140 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 140 R C 1.740 177.824 176.300 -0.360 0.000 1.123 140 R CA 1.762 57.507 56.100 -0.593 0.000 0.975 140 R CB -0.073 29.884 30.300 -0.571 0.000 0.866 140 R HN 0.640 nan 8.270 nan 0.000 0.446 141 K N -0.452 119.711 120.400 -0.395 0.000 2.367 141 K HA 0.122 4.441 4.320 -0.001 0.000 0.194 141 K C 1.017 177.392 176.600 -0.376 0.000 1.027 141 K CA 0.291 56.374 56.287 -0.339 0.000 1.075 141 K CB 0.558 32.864 32.500 -0.323 0.000 0.845 141 K HN -0.134 nan 8.250 nan 0.000 0.529 142 K N 1.019 121.148 120.400 -0.451 0.000 2.447 142 K HA 0.075 4.394 4.320 -0.001 0.000 0.205 142 K C -0.218 176.268 176.600 -0.191 0.000 1.059 142 K CA 0.047 56.080 56.287 -0.424 0.000 1.065 142 K CB 0.594 32.592 32.500 -0.838 0.000 0.885 142 K HN 0.215 nan 8.250 nan 0.000 0.545 143 N N 0.119 118.738 118.700 -0.134 0.000 2.984 143 N HA -0.164 4.575 4.740 -0.001 0.000 0.227 143 N C -0.992 174.532 175.510 0.024 0.000 0.903 143 N CA 0.464 53.500 53.050 -0.023 0.000 0.995 143 N CB -1.178 37.324 38.487 0.025 0.000 1.065 143 N HN -0.005 nan 8.380 nan 0.000 0.585 144 L N 1.050 122.253 121.223 -0.033 0.000 2.399 144 L HA 0.521 4.861 4.340 -0.001 0.000 0.266 144 L C 0.943 177.705 176.870 -0.181 0.000 1.114 144 L CA -0.035 54.770 54.840 -0.058 0.000 0.804 144 L CB 0.975 43.047 42.059 0.021 0.000 1.146 144 L HN 0.315 nan 8.230 nan 0.000 0.451 145 Q N 1.287 120.718 119.800 -0.616 0.000 2.235 145 Q HA 0.337 4.677 4.340 -0.001 0.000 0.250 145 Q C -1.649 173.940 176.000 -0.685 0.000 0.909 145 Q CA -0.105 55.185 55.803 -0.856 0.000 0.910 145 Q CB 1.065 28.652 28.738 -1.918 0.000 1.223 145 Q HN 0.433 nan 8.270 nan 0.000 0.432 146 Y N 3.453 123.221 120.300 -0.887 0.000 2.429 146 Y HA 0.583 5.132 4.550 -0.001 0.000 0.342 146 Y C -1.871 173.457 175.900 -0.954 0.000 1.004 146 Y CA -0.837 56.753 58.100 -0.849 0.000 1.075 146 Y CB 1.156 38.916 38.460 -1.166 0.000 1.214 146 Y HN 0.698 nan 8.280 nan 0.000 0.455 147 Y N 2.931 122.345 120.300 -1.476 0.000 2.457 147 Y HA 0.287 4.837 4.550 -0.001 0.000 0.343 147 Y C -0.575 174.542 175.900 -1.306 0.000 0.994 147 Y CA -1.427 56.005 58.100 -1.112 0.000 1.031 147 Y CB 1.370 39.452 38.460 -0.630 0.000 1.246 147 Y HN 0.565 nan 8.280 nan 0.000 0.449 148 D N 3.819 123.940 120.400 -0.466 0.000 2.389 148 D HA 0.390 5.030 4.640 -0.001 0.000 0.247 148 D C -0.131 176.107 176.300 -0.103 0.000 1.128 148 D CA 0.468 54.387 54.000 -0.135 0.000 0.884 148 D CB 0.700 41.603 40.800 0.173 0.000 1.194 148 D HN 0.577 nan 8.370 nan 0.000 0.441 149 I N -2.233 118.291 120.570 -0.077 0.000 3.074 149 I HA 0.591 4.761 4.170 -0.001 0.000 0.310 149 I C -0.838 175.379 176.117 0.168 0.000 1.153 149 I CA -0.909 60.403 61.300 0.020 0.000 0.993 149 I CB 2.458 40.381 38.000 -0.128 0.000 1.237 149 I HN 0.161 nan 8.210 nan 0.000 0.443 150 S N 2.324 118.198 115.700 0.291 0.000 2.746 150 S HA 0.658 5.128 4.470 -0.001 0.000 0.273 150 S C 0.571 175.334 174.600 0.271 0.000 1.172 150 S CA 0.067 58.409 58.200 0.236 0.000 1.116 150 S CB 1.363 64.703 63.200 0.233 0.000 1.057 150 S HN 1.000 nan 8.310 nan 0.000 0.483 151 A N 5.418 128.400 122.820 0.271 0.000 1.908 151 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 151 A C 2.147 179.855 177.584 0.207 0.000 1.181 151 A CA 1.241 53.488 52.037 0.351 0.000 0.627 151 A CB -0.383 18.832 19.000 0.358 0.000 0.818 151 A HN 0.715 nan 8.150 nan 0.000 0.445 152 K N 0.290 120.778 120.400 0.147 0.000 2.211 152 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 152 K C 1.894 178.544 176.600 0.084 0.000 1.050 152 K CA 1.495 57.838 56.287 0.094 0.000 0.945 152 K CB -0.249 32.295 32.500 0.074 0.000 0.732 152 K HN 0.683 nan 8.250 nan 0.000 0.451 153 S N -0.237 115.535 115.700 0.119 0.000 2.539 153 S HA 0.086 4.555 4.470 -0.001 0.000 0.221 153 S C 0.336 175.021 174.600 0.143 0.000 0.987 153 S CA -0.292 57.976 58.200 0.114 0.000 0.929 153 S CB 0.105 63.375 63.200 0.117 0.000 0.832 153 S HN 0.151 nan 8.310 nan 0.000 0.492 154 N N -0.074 118.726 118.700 0.166 0.000 2.863 154 N HA -0.211 4.529 4.740 -0.001 0.000 0.245 154 N C -0.406 175.271 175.510 0.277 0.000 1.001 154 N CA 1.093 54.251 53.050 0.181 0.000 0.901 154 N CB -2.094 36.421 38.487 0.046 0.000 1.124 154 N HN 0.724 nan 8.380 nan 0.000 0.582 155 Y N 2.558 122.955 120.300 0.161 0.000 2.650 155 Y HA 0.095 4.644 4.550 -0.001 0.000 0.331 155 Y C 0.982 176.980 175.900 0.163 0.000 1.165 155 Y CA 0.266 58.451 58.100 0.142 0.000 1.473 155 Y CB -0.058 38.470 38.460 0.113 0.000 1.224 155 Y HN 0.158 nan 8.280 nan 0.000 0.533 156 N N 3.951 122.413 118.700 -0.396 0.000 2.741 156 N HA -0.329 4.410 4.740 -0.001 0.000 0.251 156 N C 0.653 176.122 175.510 -0.067 0.000 1.112 156 N CA 1.274 54.077 53.050 -0.411 0.000 0.750 156 N CB -1.959 36.090 38.487 -0.731 0.000 1.119 156 N HN 0.802 nan 8.380 nan 0.000 0.561 157 F N 1.995 121.974 119.950 0.049 0.000 2.091 157 F HA -0.250 4.277 4.527 -0.001 0.000 0.299 157 F C 2.363 178.365 175.800 0.336 0.000 1.103 157 F CA 2.350 60.491 58.000 0.235 0.000 1.228 157 F CB 0.126 39.215 39.000 0.149 0.000 0.984 157 F HN 0.262 nan 8.300 nan 0.000 0.477 158 E N 0.387 120.778 120.200 0.319 0.000 2.358 158 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 158 E C 1.731 178.402 176.600 0.119 0.000 1.010 158 E CA 0.579 57.218 56.400 0.399 0.000 0.856 158 E CB -0.472 29.559 29.700 0.551 0.000 0.795 158 E HN 0.359 nan 8.360 nan 0.000 0.504 159 K N 0.873 121.146 120.400 -0.212 0.000 2.009 159 K HA -0.070 4.249 4.320 -0.001 0.000 0.210 159 K C -0.393 175.863 176.600 -0.572 0.000 1.049 159 K CA 1.497 57.408 56.287 -0.627 0.000 0.929 159 K CB -1.484 30.214 32.500 -1.337 0.000 0.714 159 K HN 0.244 nan 8.250 nan 0.000 0.440 160 P HA -0.104 nan 4.420 nan 0.000 0.216 160 P C 1.367 178.421 177.300 -0.409 0.000 1.153 160 P CA 1.233 64.086 63.100 -0.411 0.000 0.848 160 P CB -0.143 31.168 31.700 -0.649 0.000 0.787 161 F N -1.292 118.457 119.950 -0.335 0.000 2.186 161 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 161 F C 2.208 177.900 175.800 -0.179 0.000 1.090 161 F CA 0.750 58.432 58.000 -0.531 0.000 1.307 161 F CB -1.425 37.019 39.000 -0.926 0.000 1.019 161 F HN -0.155 nan 8.300 nan 0.000 0.489 162 L N -0.967 120.244 121.223 -0.019 0.000 2.056 162 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 162 L C 2.117 178.919 176.870 -0.113 0.000 1.078 162 L CA 1.581 56.207 54.840 -0.357 0.000 0.749 162 L CB -0.972 40.709 42.059 -0.629 0.000 0.901 162 L HN 0.303 nan 8.230 nan 0.000 0.433 163 W N -0.099 121.108 121.300 -0.154 0.000 2.355 163 W HA -0.192 4.467 4.660 -0.001 0.000 0.309 163 W C 2.211 178.695 176.519 -0.058 0.000 1.206 163 W CA 2.021 59.330 57.345 -0.059 0.000 1.284 163 W CB -0.152 29.341 29.460 0.055 0.000 1.145 163 W HN 0.113 nan 8.180 nan 0.000 0.502 164 L N 0.332 121.646 121.223 0.153 0.000 2.046 164 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 164 L C 2.745 179.591 176.870 -0.040 0.000 1.077 164 L CA 1.400 56.252 54.840 0.019 0.000 0.747 164 L CB -1.456 40.617 42.059 0.024 0.000 0.896 164 L HN 0.085 nan 8.230 nan 0.000 0.432 165 A N 0.327 123.233 122.820 0.144 0.000 1.883 165 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 165 A C 2.379 179.917 177.584 -0.078 0.000 1.186 165 A CA 1.811 53.925 52.037 0.128 0.000 0.624 165 A CB -0.548 18.622 19.000 0.283 0.000 0.822 165 A HN 0.335 nan 8.150 nan 0.000 0.444 166 R N -0.561 119.838 120.500 -0.169 0.000 2.091 166 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 166 R C 2.140 178.262 176.300 -0.297 0.000 1.136 166 R CA 1.432 57.396 56.100 -0.226 0.000 0.959 166 R CB -0.205 29.931 30.300 -0.273 0.000 0.856 166 R HN 0.345 nan 8.270 nan 0.000 0.437 167 K N 0.723 120.848 120.400 -0.457 0.000 2.057 167 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 167 K C 2.171 178.604 176.600 -0.279 0.000 1.050 167 K CA 1.131 57.140 56.287 -0.463 0.000 0.935 167 K CB -0.247 31.824 32.500 -0.714 0.000 0.715 167 K HN 0.212 nan 8.250 nan 0.000 0.439 168 L N 0.669 121.725 121.223 -0.279 0.000 2.044 168 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 168 L C 2.235 179.039 176.870 -0.110 0.000 1.075 168 L CA 0.647 55.325 54.840 -0.271 0.000 0.747 168 L CB -0.302 41.352 42.059 -0.675 0.000 0.903 168 L HN 0.052 nan 8.230 nan 0.000 0.435 169 I N -0.085 120.440 120.570 -0.076 0.000 2.617 169 I HA -0.016 4.153 4.170 -0.001 0.000 0.256 169 I C 1.565 177.671 176.117 -0.019 0.000 1.167 169 I CA 1.148 62.456 61.300 0.013 0.000 1.469 169 I CB -1.553 36.470 38.000 0.038 0.000 1.098 169 I HN 0.451 nan 8.210 nan 0.000 0.436 170 G N 2.096 110.854 108.800 -0.069 0.000 2.212 170 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.255 170 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.255 170 G C -0.147 174.720 174.900 -0.055 0.000 1.062 170 G CA 0.369 45.428 45.100 -0.068 0.000 0.815 170 G HN 0.405 nan 8.290 nan 0.000 0.497 171 D N -0.488 119.872 120.400 -0.066 0.000 2.402 171 D HA 0.507 5.146 4.640 -0.001 0.000 0.252 171 D C -1.334 174.924 176.300 -0.069 0.000 1.294 171 D CA -2.030 51.941 54.000 -0.048 0.000 0.948 171 D CB 1.689 42.477 40.800 -0.020 0.000 1.202 171 D HN 0.034 nan 8.370 nan 0.000 0.561 172 P HA 0.063 nan 4.420 nan 0.000 0.233 172 P C 0.468 177.739 177.300 -0.050 0.000 1.167 172 P CA 0.468 63.526 63.100 -0.070 0.000 0.770 172 P CB 0.385 32.056 31.700 -0.048 0.000 0.837 173 N N -0.692 117.988 118.700 -0.034 0.000 2.230 173 N HA 0.073 4.812 4.740 -0.001 0.000 0.202 173 N C 0.482 175.980 175.510 -0.020 0.000 1.119 173 N CA -0.188 52.850 53.050 -0.020 0.000 0.851 173 N CB 0.142 38.625 38.487 -0.006 0.000 0.990 173 N HN 0.238 nan 8.380 nan 0.000 0.497 174 L N 1.571 122.773 121.223 -0.035 0.000 2.490 174 L HA 0.007 4.347 4.340 -0.001 0.000 0.274 174 L C -0.132 176.701 176.870 -0.061 0.000 1.201 174 L CA 0.587 55.412 54.840 -0.024 0.000 0.869 174 L CB 0.486 42.528 42.059 -0.028 0.000 1.123 174 L HN -0.034 nan 8.230 nan 0.000 0.484 175 E N 3.936 124.132 120.200 -0.007 0.000 2.343 175 E HA 0.351 4.701 4.350 -0.001 0.000 0.270 175 E C -1.322 175.363 176.600 0.141 0.000 0.895 175 E CA -0.633 55.756 56.400 -0.019 0.000 0.767 175 E CB 1.807 31.529 29.700 0.038 0.000 1.248 175 E HN 0.288 nan 8.360 nan 0.000 0.440 176 F N 1.132 121.153 119.950 0.119 0.000 2.438 176 F HA 0.086 4.613 4.527 -0.001 0.000 0.356 176 F C 1.695 177.580 175.800 0.142 0.000 1.099 176 F CA -0.771 57.329 58.000 0.168 0.000 1.185 176 F CB 0.539 39.671 39.000 0.220 0.000 1.115 176 F HN 0.213 nan 8.300 nan 0.000 0.526 177 V N 2.500 122.619 119.914 0.342 0.000 2.343 177 V HA -0.026 4.094 4.120 -0.001 0.000 0.247 177 V C 1.041 177.239 176.094 0.173 0.000 1.051 177 V CA 1.780 64.204 62.300 0.206 0.000 1.036 177 V CB -0.631 31.288 31.823 0.161 0.000 0.654 177 V HN 0.801 nan 8.190 nan 0.000 0.451 178 A N -1.284 121.652 122.820 0.194 0.000 2.606 178 A HA 0.723 5.043 4.320 -0.001 0.000 0.293 178 A C -0.870 176.803 177.584 0.148 0.000 1.082 178 A CA -0.686 51.434 52.037 0.138 0.000 0.685 178 A CB 1.131 20.170 19.000 0.065 0.000 1.284 178 A HN 0.104 nan 8.150 nan 0.000 0.408 179 M N 1.704 121.373 119.600 0.116 0.000 2.245 179 M HA 0.460 4.939 4.480 -0.001 0.000 0.344 179 M C -2.135 174.138 176.300 -0.045 0.000 1.170 179 M CA -1.049 54.305 55.300 0.090 0.000 1.135 179 M CB -0.110 32.540 32.600 0.083 0.000 1.574 179 M HN 0.478 nan 8.290 nan 0.000 0.452 180 P HA 0.243 nan 4.420 nan 0.000 0.272 180 P C -1.526 175.552 177.300 -0.369 0.000 1.230 180 P CA -0.394 62.481 63.100 -0.374 0.000 0.788 180 P CB 0.304 31.562 31.700 -0.736 0.000 0.949 181 A N 2.338 124.925 122.820 -0.389 0.000 2.491 181 A HA 0.320 4.639 4.320 -0.001 0.000 0.261 181 A C -0.126 177.211 177.584 -0.411 0.000 1.101 181 A CA 0.119 51.966 52.037 -0.316 0.000 0.772 181 A CB -0.957 17.896 19.000 -0.245 0.000 1.043 181 A HN 0.457 nan 8.150 nan 0.000 0.501 182 L N 2.038 123.060 121.223 -0.334 0.000 2.333 182 L HA 0.643 4.983 4.340 -0.001 0.000 0.269 182 L C 0.831 177.557 176.870 -0.240 0.000 1.010 182 L CA -0.949 53.668 54.840 -0.372 0.000 0.818 182 L CB 1.789 43.589 42.059 -0.432 0.000 1.306 182 L HN 0.771 nan 8.230 nan 0.000 0.430 183 A N 2.674 125.364 122.820 -0.217 0.000 2.540 183 A HA 0.331 4.650 4.320 -0.001 0.000 0.239 183 A C -2.280 175.236 177.584 -0.113 0.000 1.061 183 A CA -0.663 51.293 52.037 -0.136 0.000 0.758 183 A CB -0.802 18.134 19.000 -0.107 0.000 0.991 183 A HN 0.398 nan 8.150 nan 0.000 0.502 184 P HA 0.203 nan 4.420 nan 0.000 0.267 184 P C -2.432 174.846 177.300 -0.036 0.000 1.200 184 P CA -0.747 62.321 63.100 -0.054 0.000 0.772 184 P CB -0.309 31.368 31.700 -0.040 0.000 0.855 185 P HA -0.004 nan 4.420 nan 0.000 0.264 185 P C 0.496 177.799 177.300 0.005 0.000 1.183 185 P CA 0.589 63.692 63.100 0.004 0.000 0.763 185 P CB 0.389 32.101 31.700 0.020 0.000 0.807 186 E N 0.943 121.151 120.200 0.013 0.000 2.318 186 E HA 0.050 4.400 4.350 -0.001 0.000 0.193 186 E C 0.555 177.165 176.600 0.017 0.000 0.998 186 E CA 0.436 56.844 56.400 0.013 0.000 0.859 186 E CB 0.336 30.046 29.700 0.016 0.000 0.812 186 E HN 0.359 nan 8.360 nan 0.000 0.492 187 V N -2.043 117.885 119.914 0.025 0.000 2.962 187 V HA 0.465 4.585 4.120 -0.001 0.000 0.313 187 V C -0.185 175.923 176.094 0.023 0.000 1.099 187 V CA -1.170 61.143 62.300 0.023 0.000 0.971 187 V CB 1.999 33.839 31.823 0.028 0.000 1.028 187 V HN -0.262 nan 8.190 nan 0.000 0.430 188 V N 3.785 123.707 119.914 0.013 0.000 2.498 188 V HA 0.404 4.523 4.120 -0.001 0.000 0.279 188 V C 0.294 176.386 176.094 -0.003 0.000 1.048 188 V CA -0.126 62.179 62.300 0.008 0.000 0.967 188 V CB 1.232 33.054 31.823 -0.000 0.000 0.988 188 V HN 0.977 nan 8.190 nan 0.000 0.473 189 M N 4.697 124.293 119.600 -0.008 0.000 2.111 189 M HA 0.330 4.809 4.480 -0.001 0.000 0.351 189 M C -0.192 176.056 176.300 -0.087 0.000 1.214 189 M CA -0.669 54.593 55.300 -0.063 0.000 1.120 189 M CB 0.190 32.735 32.600 -0.092 0.000 1.443 189 M HN 0.718 nan 8.290 nan 0.000 0.429 190 D N 6.791 127.135 120.400 -0.093 0.000 2.502 190 D HA 0.025 4.665 4.640 -0.001 0.000 0.249 190 D C -1.777 174.454 176.300 -0.115 0.000 1.188 190 D CA -0.857 53.088 54.000 -0.090 0.000 0.890 190 D CB 1.065 41.808 40.800 -0.095 0.000 1.140 190 D HN 0.409 nan 8.370 nan 0.000 0.505 191 P HA -0.151 nan 4.420 nan 0.000 0.218 191 P C 0.866 178.127 177.300 -0.065 0.000 1.148 191 P CA 1.560 64.631 63.100 -0.048 0.000 0.822 191 P CB 0.110 31.802 31.700 -0.013 0.000 0.784 192 A N -0.494 122.278 122.820 -0.081 0.000 1.855 192 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 192 A C 2.121 179.615 177.584 -0.151 0.000 1.191 192 A CA 1.396 53.378 52.037 -0.091 0.000 0.613 192 A CB -1.646 17.305 19.000 -0.083 0.000 0.829 192 A HN 0.162 nan 8.150 nan 0.000 0.442 193 L N -0.103 120.988 121.223 -0.220 0.000 2.079 193 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 193 L C 2.634 179.227 176.870 -0.462 0.000 1.081 193 L CA 2.163 56.758 54.840 -0.409 0.000 0.752 193 L CB -0.747 41.059 42.059 -0.422 0.000 0.896 193 L HN 0.363 nan 8.230 nan 0.000 0.433 194 A N -0.552 122.099 122.820 -0.282 0.000 1.877 194 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 194 A C 2.476 180.075 177.584 0.025 0.000 1.186 194 A CA 1.851 53.783 52.037 -0.174 0.000 0.620 194 A CB -1.212 17.658 19.000 -0.215 0.000 0.822 194 A HN 0.565 nan 8.150 nan 0.000 0.443 195 A N -0.712 122.110 122.820 0.003 0.000 1.883 195 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 195 A C 2.248 179.876 177.584 0.073 0.000 1.186 195 A CA 1.972 54.041 52.037 0.053 0.000 0.624 195 A CB -0.699 18.309 19.000 0.014 0.000 0.822 195 A HN 0.681 nan 8.150 nan 0.000 0.444 196 Q N -1.795 117.997 119.800 -0.014 0.000 2.061 196 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 196 Q C 1.917 178.018 176.000 0.169 0.000 0.984 196 Q CA 1.970 57.786 55.803 0.021 0.000 0.846 196 Q CB -0.311 28.360 28.738 -0.112 0.000 0.902 196 Q HN 0.692 nan 8.270 nan 0.000 0.421 197 Y N 1.263 121.615 120.300 0.088 0.000 2.181 197 Y HA -0.176 4.373 4.550 -0.001 0.000 0.288 197 Y C 2.133 178.116 175.900 0.139 0.000 1.146 197 Y CA 1.431 59.592 58.100 0.103 0.000 1.164 197 Y CB -0.501 38.013 38.460 0.091 0.000 0.982 197 Y HN 0.290 nan 8.280 nan 0.000 0.515 198 E N -1.295 119.100 120.200 0.325 0.000 2.077 198 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 198 E C 2.229 178.954 176.600 0.208 0.000 0.989 198 E CA 1.171 57.723 56.400 0.254 0.000 0.800 198 E CB -0.341 29.501 29.700 0.236 0.000 0.746 198 E HN 0.518 nan 8.360 nan 0.000 0.452 199 H N 0.905 120.049 119.070 0.122 0.000 2.353 199 H HA -0.128 4.428 4.556 -0.001 0.000 0.300 199 H C 1.212 176.594 175.328 0.089 0.000 1.090 199 H CA 1.579 57.680 56.048 0.088 0.000 1.327 199 H CB 0.276 30.077 29.762 0.065 0.000 1.383 199 H HN 0.111 nan 8.280 nan 0.000 0.508 200 D N 0.776 121.245 120.400 0.115 0.000 2.149 200 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 200 D C 2.590 178.888 176.300 -0.004 0.000 0.990 200 D CA 0.660 54.690 54.000 0.051 0.000 0.839 200 D CB -0.303 40.593 40.800 0.160 0.000 0.948 200 D HN 0.389 nan 8.370 nan 0.000 0.460 201 L N 0.713 121.965 121.223 0.048 0.000 2.056 201 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 201 L C 2.344 179.210 176.870 -0.007 0.000 1.078 201 L CA 1.107 55.969 54.840 0.038 0.000 0.749 201 L CB -0.317 41.802 42.059 0.101 0.000 0.901 201 L HN 0.004 nan 8.230 nan 0.000 0.433 202 E N -0.370 119.807 120.200 -0.038 0.000 2.058 202 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 202 E C 2.257 178.789 176.600 -0.115 0.000 0.997 202 E CA 1.545 57.904 56.400 -0.069 0.000 0.801 202 E CB -0.198 29.455 29.700 -0.079 0.000 0.746 202 E HN 0.254 nan 8.360 nan 0.000 0.450 203 V N 1.518 121.306 119.914 -0.210 0.000 2.287 203 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 203 V C 2.375 178.417 176.094 -0.085 0.000 1.053 203 V CA 1.953 64.152 62.300 -0.168 0.000 1.027 203 V CB -0.836 30.866 31.823 -0.201 0.000 0.646 203 V HN 0.346 nan 8.190 nan 0.000 0.447 204 A N -0.917 121.863 122.820 -0.067 0.000 1.940 204 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 204 A C 2.148 179.707 177.584 -0.042 0.000 1.176 204 A CA 1.541 53.549 52.037 -0.048 0.000 0.631 204 A CB -0.460 18.515 19.000 -0.041 0.000 0.814 204 A HN 0.537 nan 8.150 nan 0.000 0.446 205 Q N -0.360 119.422 119.800 -0.031 0.000 2.291 205 Q HA -0.126 4.214 4.340 -0.001 0.000 0.206 205 Q C 2.159 178.138 176.000 -0.036 0.000 0.976 205 Q CA 1.883 57.671 55.803 -0.025 0.000 0.875 205 Q CB -0.792 27.943 28.738 -0.005 0.000 0.927 205 Q HN 0.896 nan 8.270 nan 0.000 0.450 206 T N -3.056 111.475 114.554 -0.038 0.000 3.081 206 T HA 0.042 4.392 4.350 -0.001 0.000 0.255 206 T C 0.903 175.581 174.700 -0.036 0.000 1.113 206 T CA 0.073 62.153 62.100 -0.033 0.000 1.082 206 T CB -0.067 68.783 68.868 -0.030 0.000 0.939 206 T HN -0.036 nan 8.240 nan 0.000 0.506 207 T N 1.950 116.479 114.554 -0.042 0.000 2.918 207 T HA 0.574 4.923 4.350 -0.001 0.000 0.302 207 T C 1.644 176.315 174.700 -0.048 0.000 1.045 207 T CA -0.046 62.029 62.100 -0.042 0.000 1.114 207 T CB 1.218 70.060 68.868 -0.044 0.000 0.965 207 T HN 0.330 nan 8.240 nan 0.000 0.540 208 A N 2.977 125.771 122.820 -0.043 0.000 1.855 208 A HA 0.291 4.611 4.320 -0.001 0.000 0.215 208 A C 0.679 178.229 177.584 -0.057 0.000 1.191 208 A CA 1.064 53.074 52.037 -0.045 0.000 0.613 208 A CB -0.326 18.652 19.000 -0.036 0.000 0.829 208 A HN 0.712 nan 8.150 nan 0.000 0.442 209 L N 0.000 121.189 121.223 -0.057 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 209 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 209 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502