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 3cgl_1_D DATA FIRST_RESID 7 DATA SEQUENCE VIKEEMLIDL HLEGTFNGHY FEIKGKGKGQ PNEGTNTVTL EVTKGGPLPF DATA SEQUENCE GWHILCPQFX XXNKAFVHHP DNIHDYLKLS FPEGYTWERS MHFEDGGLCC DATA SEQUENCE ITNDISLTGN CFYYDIKFTG LNFPPNGPVV QKKTTGWEPS TERLYPRDGV DATA SEQUENCE LIGDIHHALT VEGGGHYACD IKTVYRAKKA ALKMPGYHYV DTKLVIWNND DATA SEQUENCE KEFMKVEEHE IAVARHHPFY EP 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.056 176.094 -0.064 0.000 1.182 7 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 7 V CB 0.000 31.834 31.823 0.018 0.000 1.184 8 I N 2.898 123.442 120.570 -0.042 0.000 2.337 8 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 8 I C 0.252 176.345 176.117 -0.039 0.000 1.046 8 I CA 0.316 61.577 61.300 -0.064 0.000 1.324 8 I CB 0.638 38.619 38.000 -0.032 0.000 1.409 8 I HN 0.255 nan 8.210 nan 0.000 0.494 9 K N 3.921 124.293 120.400 -0.047 0.000 2.185 9 K HA 0.503 4.823 4.320 -0.000 0.000 0.240 9 K C 1.208 177.828 176.600 0.033 0.000 0.983 9 K CA -0.148 56.133 56.287 -0.011 0.000 0.873 9 K CB 0.868 33.352 32.500 -0.027 0.000 1.118 9 K HN 0.554 nan 8.250 nan 0.000 0.441 10 E N 0.915 121.143 120.200 0.046 0.000 2.265 10 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 10 E C -0.044 176.620 176.600 0.107 0.000 0.996 10 E CA 1.553 57.999 56.400 0.076 0.000 0.832 10 E CB -0.241 29.497 29.700 0.063 0.000 0.756 10 E HN 0.550 nan 8.360 nan 0.000 0.491 11 E N -1.326 118.931 120.200 0.094 0.000 2.290 11 E HA 0.594 4.944 4.350 -0.000 0.000 0.274 11 E C -1.133 175.533 176.600 0.109 0.000 0.889 11 E CA -0.470 56.003 56.400 0.122 0.000 0.760 11 E CB 1.385 31.137 29.700 0.087 0.000 1.206 11 E HN 0.292 nan 8.360 nan 0.000 0.419 12 M N 3.529 123.243 119.600 0.191 0.000 2.572 12 M HA 0.454 4.934 4.480 -0.000 0.000 0.299 12 M C -1.000 175.421 176.300 0.201 0.000 1.205 12 M CA -0.926 54.462 55.300 0.147 0.000 0.876 12 M CB 1.868 34.538 32.600 0.118 0.000 1.728 12 M HN 0.356 nan 8.290 nan 0.000 0.458 13 L N 1.972 123.250 121.223 0.092 0.000 2.360 13 L HA 0.639 4.978 4.340 -0.000 0.000 0.271 13 L C -0.849 176.124 176.870 0.173 0.000 1.057 13 L CA -0.717 54.181 54.840 0.097 0.000 0.803 13 L CB 1.292 43.370 42.059 0.030 0.000 1.207 13 L HN 0.571 nan 8.230 nan 0.000 0.445 14 I N 1.205 121.839 120.570 0.106 0.000 2.436 14 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 14 I C -1.057 175.027 176.117 -0.054 0.000 1.010 14 I CA -0.301 61.013 61.300 0.023 0.000 1.098 14 I CB 2.005 39.974 38.000 -0.052 0.000 1.266 14 I HN 0.483 nan 8.210 nan 0.000 0.434 15 D N 7.234 127.594 120.400 -0.067 0.000 2.502 15 D HA 0.681 5.321 4.640 -0.000 0.000 0.249 15 D C -1.403 174.893 176.300 -0.008 0.000 1.092 15 D CA -0.359 53.659 54.000 0.030 0.000 0.839 15 D CB 1.653 42.544 40.800 0.151 0.000 1.264 15 D HN 0.353 nan 8.370 nan 0.000 0.511 16 L N 1.418 122.663 121.223 0.036 0.000 2.434 16 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 16 L C -1.486 175.512 176.870 0.213 0.000 0.983 16 L CA -0.638 54.240 54.840 0.063 0.000 0.820 16 L CB 2.319 44.411 42.059 0.056 0.000 1.361 16 L HN 0.469 nan 8.230 nan 0.000 0.410 17 H N 2.813 121.941 119.070 0.096 0.000 2.689 17 H HA 0.586 5.141 4.556 -0.000 0.000 0.346 17 H C -1.993 173.399 175.328 0.106 0.000 1.037 17 H CA -0.641 55.485 56.048 0.129 0.000 1.234 17 H CB 2.488 32.358 29.762 0.180 0.000 1.572 17 H HN 0.925 nan 8.280 nan 0.000 0.524 18 L N 4.827 125.863 121.223 -0.311 0.000 2.333 18 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 18 L C -0.834 175.781 176.870 -0.425 0.000 1.004 18 L CA -0.481 54.243 54.840 -0.194 0.000 0.820 18 L CB 1.414 43.506 42.059 0.055 0.000 1.247 18 L HN 0.650 nan 8.230 nan 0.000 0.416 19 E N 3.758 123.809 120.200 -0.247 0.000 2.176 19 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 19 E C -0.629 175.778 176.600 -0.322 0.000 0.893 19 E CA -0.655 55.604 56.400 -0.235 0.000 0.761 19 E CB 2.098 31.862 29.700 0.108 0.000 1.133 19 E HN 0.801 nan 8.360 nan 0.000 0.409 20 G N 1.053 109.383 108.800 -0.785 0.000 2.695 20 G HA2 0.539 4.499 3.960 -0.000 0.000 0.290 20 G HA3 0.539 4.499 3.960 -0.000 0.000 0.290 20 G C -1.113 173.425 174.900 -0.604 0.000 1.410 20 G CA -0.332 44.337 45.100 -0.718 0.000 0.844 20 G HN 0.296 nan 8.290 nan 0.000 0.478 21 T N 0.235 114.832 114.554 0.071 0.000 2.921 21 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 21 T C -1.925 173.114 174.700 0.566 0.000 1.013 21 T CA -0.264 62.035 62.100 0.331 0.000 0.990 21 T CB 1.017 70.021 68.868 0.226 0.000 1.023 21 T HN 0.483 nan 8.240 nan 0.000 0.447 22 F N 4.695 124.912 119.950 0.446 0.000 2.499 22 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 22 F C 0.381 176.256 175.800 0.125 0.000 1.138 22 F CA -0.663 57.430 58.000 0.155 0.000 0.945 22 F CB 0.831 39.574 39.000 -0.429 0.000 1.181 22 F HN 0.588 nan 8.300 nan 0.000 0.435 23 N N 4.352 122.807 118.700 -0.409 0.000 2.716 23 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 23 N C 0.937 176.487 175.510 0.067 0.000 1.033 23 N CA 1.602 54.535 53.050 -0.195 0.000 0.727 23 N CB -1.126 37.221 38.487 -0.233 0.000 0.950 23 N HN 1.331 nan 8.380 nan 0.000 0.541 24 G N -1.576 107.292 108.800 0.112 0.000 2.205 24 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 24 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 24 G C -0.116 174.942 174.900 0.263 0.000 0.980 24 G CA 0.688 45.884 45.100 0.160 0.000 0.632 24 G HN 0.905 nan 8.290 nan 0.000 0.533 25 H N -0.367 118.871 119.070 0.281 0.000 2.604 25 H HA 0.586 5.142 4.556 -0.000 0.000 0.306 25 H C -0.211 175.404 175.328 0.479 0.000 1.075 25 H CA -0.887 55.373 56.048 0.355 0.000 1.357 25 H CB 0.293 30.277 29.762 0.370 0.000 1.426 25 H HN 0.247 nan 8.280 nan 0.000 0.470 26 Y N 7.168 127.371 120.300 -0.162 0.000 2.304 26 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 26 Y C -1.325 174.590 175.900 0.025 0.000 1.123 26 Y CA -0.736 57.341 58.100 -0.039 0.000 1.218 26 Y CB 0.178 38.599 38.460 -0.065 0.000 1.207 26 Y HN 0.611 nan 8.280 nan 0.000 0.495 27 F N 1.678 121.187 119.950 -0.736 0.000 2.662 27 F HA 0.750 5.277 4.527 -0.000 0.000 0.312 27 F C -1.680 173.751 175.800 -0.615 0.000 1.113 27 F CA -1.330 56.391 58.000 -0.465 0.000 0.951 27 F CB 1.506 40.489 39.000 -0.028 0.000 1.344 27 F HN 0.402 nan 8.300 nan 0.000 0.462 28 E N 1.773 121.853 120.200 -0.201 0.000 2.340 28 E HA 0.724 5.074 4.350 -0.000 0.000 0.273 28 E C -1.480 175.130 176.600 0.017 0.000 0.891 28 E CA -0.856 55.419 56.400 -0.210 0.000 0.757 28 E CB 3.302 32.956 29.700 -0.077 0.000 1.231 28 E HN 0.633 nan 8.360 nan 0.000 0.439 29 I N 2.260 122.800 120.570 -0.049 0.000 2.647 29 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 29 I C -0.643 175.468 176.117 -0.010 0.000 1.078 29 I CA -0.895 60.449 61.300 0.072 0.000 1.048 29 I CB 2.073 40.217 38.000 0.239 0.000 1.239 29 I HN 0.417 nan 8.210 nan 0.000 0.421 30 K N 3.484 123.918 120.400 0.057 0.000 2.295 30 K HA 0.957 5.277 4.320 -0.000 0.000 0.239 30 K C -0.697 175.916 176.600 0.022 0.000 0.991 30 K CA -0.756 55.586 56.287 0.091 0.000 0.845 30 K CB 2.684 35.282 32.500 0.163 0.000 1.197 30 K HN 0.726 nan 8.250 nan 0.000 0.441 31 G N 0.961 109.777 108.800 0.027 0.000 2.698 31 G HA2 0.508 4.468 3.960 -0.000 0.000 0.293 31 G HA3 0.508 4.468 3.960 -0.000 0.000 0.293 31 G C -1.824 173.069 174.900 -0.012 0.000 1.437 31 G CA -0.878 44.202 45.100 -0.034 0.000 0.852 31 G HN 0.487 nan 8.290 nan 0.000 0.499 32 K N -0.818 119.566 120.400 -0.028 0.000 2.482 32 K HA 0.867 5.187 4.320 -0.000 0.000 0.257 32 K C -0.042 176.539 176.600 -0.032 0.000 0.969 32 K CA -0.270 56.004 56.287 -0.021 0.000 0.842 32 K CB 2.823 35.322 32.500 -0.001 0.000 1.359 32 K HN 1.177 nan 8.250 nan 0.000 0.441 33 G N 0.477 109.261 108.800 -0.027 0.000 2.335 33 G HA2 0.360 4.320 3.960 -0.000 0.000 0.291 33 G HA3 0.360 4.320 3.960 -0.000 0.000 0.291 33 G C -1.985 172.905 174.900 -0.017 0.000 1.261 33 G CA -0.857 44.227 45.100 -0.027 0.000 0.871 33 G HN 0.545 nan 8.290 nan 0.000 0.491 34 K N -1.296 119.078 120.400 -0.042 0.000 2.536 34 K HA 0.829 5.149 4.320 -0.000 0.000 0.269 34 K C -0.369 176.148 176.600 -0.138 0.000 0.965 34 K CA -0.666 55.607 56.287 -0.023 0.000 0.860 34 K CB 2.279 34.794 32.500 0.025 0.000 1.423 34 K HN 1.444 nan 8.250 nan 0.000 0.438 35 G N 0.489 109.226 108.800 -0.105 0.000 2.725 35 G HA2 0.481 4.440 3.960 -0.000 0.000 0.288 35 G HA3 0.481 4.440 3.960 -0.000 0.000 0.288 35 G C -1.766 173.240 174.900 0.178 0.000 1.399 35 G CA -0.715 44.222 45.100 -0.272 0.000 0.859 35 G HN 0.376 nan 8.290 nan 0.000 0.479 36 Q N 0.554 120.491 119.800 0.228 0.000 2.674 36 Q HA 0.338 4.678 4.340 -0.000 0.000 0.249 36 Q C -2.046 174.180 176.000 0.376 0.000 1.011 36 Q CA -1.702 54.264 55.803 0.272 0.000 0.734 36 Q CB 2.693 31.532 28.738 0.168 0.000 1.201 36 Q HN 0.237 nan 8.270 nan 0.000 0.498 37 P HA -0.175 nan 4.420 nan 0.000 0.216 37 P C 0.367 177.800 177.300 0.222 0.000 1.150 37 P CA 1.290 64.584 63.100 0.323 0.000 0.837 37 P CB 0.430 32.170 31.700 0.068 0.000 0.786 38 N N -0.734 118.082 118.700 0.193 0.000 2.416 38 N HA -0.053 4.686 4.740 -0.000 0.000 0.177 38 N C 1.465 177.158 175.510 0.305 0.000 1.036 38 N CA 0.733 53.907 53.050 0.206 0.000 0.901 38 N CB -0.235 38.342 38.487 0.150 0.000 0.976 38 N HN 0.344 nan 8.380 nan 0.000 0.444 39 E N 0.062 120.393 120.200 0.219 0.000 2.371 39 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 39 E C 0.575 177.258 176.600 0.138 0.000 1.012 39 E CA 0.256 56.741 56.400 0.141 0.000 0.860 39 E CB 0.111 29.876 29.700 0.108 0.000 0.811 39 E HN 0.345 nan 8.360 nan 0.000 0.502 40 G N 2.160 111.084 108.800 0.206 0.000 2.182 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 40 G C 0.202 175.160 174.900 0.098 0.000 1.042 40 G CA 0.551 45.760 45.100 0.182 0.000 0.775 40 G HN 0.311 nan 8.290 nan 0.000 0.501 41 T N -2.187 112.417 114.554 0.084 0.000 2.876 41 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 41 T C -0.603 173.975 174.700 -0.202 0.000 1.014 41 T CA -0.178 61.881 62.100 -0.068 0.000 0.986 41 T CB 2.370 71.282 68.868 0.074 0.000 1.021 41 T HN 1.413 nan 8.240 nan 0.000 0.458 42 N N -0.467 117.979 118.700 -0.423 0.000 2.484 42 N HA 0.590 5.330 4.740 -0.000 0.000 0.269 42 N C -1.678 173.589 175.510 -0.404 0.000 1.237 42 N CA -0.894 51.859 53.050 -0.495 0.000 0.838 42 N CB 2.084 40.020 38.487 -0.918 0.000 1.593 42 N HN 0.581 nan 8.380 nan 0.000 0.485 43 T N 0.530 114.935 114.554 -0.249 0.000 2.841 43 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 43 T C -0.554 174.062 174.700 -0.140 0.000 0.991 43 T CA -0.668 61.306 62.100 -0.210 0.000 0.966 43 T CB 1.077 69.852 68.868 -0.154 0.000 0.962 43 T HN 0.710 nan 8.240 nan 0.000 0.438 44 V N 0.176 120.022 119.914 -0.112 0.000 2.864 44 V HA 0.966 5.086 4.120 -0.000 0.000 0.314 44 V C -0.212 175.846 176.094 -0.060 0.000 1.073 44 V CA -0.810 61.452 62.300 -0.064 0.000 0.956 44 V CB 1.921 33.728 31.823 -0.026 0.000 1.023 44 V HN 0.882 nan 8.190 nan 0.000 0.435 45 T N 4.663 119.181 114.554 -0.061 0.000 2.812 45 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 45 T C -1.024 173.614 174.700 -0.104 0.000 0.990 45 T CA -0.555 61.502 62.100 -0.071 0.000 0.960 45 T CB 0.902 69.745 68.868 -0.042 0.000 0.948 45 T HN 0.668 nan 8.240 nan 0.000 0.438 46 L N 3.838 124.975 121.223 -0.142 0.000 2.334 46 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 46 L C 0.236 177.059 176.870 -0.077 0.000 1.013 46 L CA -0.678 54.070 54.840 -0.153 0.000 0.816 46 L CB 1.505 43.407 42.059 -0.261 0.000 1.278 46 L HN 0.815 nan 8.230 nan 0.000 0.431 47 E N 0.846 121.037 120.200 -0.016 0.000 2.256 47 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 47 E C -1.127 175.523 176.600 0.084 0.000 0.877 47 E CA -0.721 55.687 56.400 0.013 0.000 0.757 47 E CB 2.884 32.588 29.700 0.005 0.000 1.183 47 E HN 0.218 nan 8.360 nan 0.000 0.418 48 V N 2.969 122.951 119.914 0.112 0.000 2.470 48 V HA 0.014 4.134 4.120 -0.000 0.000 0.276 48 V C 1.233 177.389 176.094 0.102 0.000 1.040 48 V CA 0.596 62.983 62.300 0.146 0.000 1.008 48 V CB 0.684 32.599 31.823 0.153 0.000 0.990 48 V HN 0.954 nan 8.190 nan 0.000 0.477 49 T N 0.969 115.589 114.554 0.110 0.000 2.990 49 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 49 T C 0.516 175.282 174.700 0.110 0.000 1.041 49 T CA -0.016 62.145 62.100 0.102 0.000 1.010 49 T CB 0.484 69.422 68.868 0.117 0.000 1.003 49 T HN 0.401 nan 8.240 nan 0.000 0.499 50 K N 0.258 120.730 120.400 0.121 0.000 2.525 50 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 50 K C 0.276 176.967 176.600 0.152 0.000 0.934 50 K CA 0.081 56.445 56.287 0.128 0.000 0.802 50 K CB 1.800 34.380 32.500 0.133 0.000 1.295 50 K HN 0.292 nan 8.250 nan 0.000 0.433 51 G N 1.632 110.534 108.800 0.171 0.000 2.143 51 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 51 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 51 G C 0.318 175.418 174.900 0.332 0.000 0.991 51 G CA 0.299 45.555 45.100 0.261 0.000 0.689 51 G HN 0.809 nan 8.290 nan 0.000 0.522 52 G N -0.146 108.757 108.800 0.172 0.000 2.462 52 G HA2 0.759 4.719 3.960 -0.000 0.000 0.319 52 G HA3 0.759 4.719 3.960 -0.000 0.000 0.319 52 G C -1.388 173.542 174.900 0.049 0.000 1.171 52 G CA -0.614 44.532 45.100 0.076 0.000 0.920 52 G HN 0.302 nan 8.290 nan 0.000 0.499 53 P HA 0.197 nan 4.420 nan 0.000 0.271 53 P C -0.035 177.160 177.300 -0.175 0.000 1.216 53 P CA -0.324 62.733 63.100 -0.071 0.000 0.776 53 P CB 0.996 32.656 31.700 -0.067 0.000 0.881 54 L N 4.582 125.612 121.223 -0.321 0.000 2.499 54 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 54 L C -1.152 175.342 176.870 -0.627 0.000 1.195 54 L CA -1.241 53.203 54.840 -0.660 0.000 0.882 54 L CB -0.183 41.110 42.059 -1.277 0.000 1.133 54 L HN 0.312 nan 8.230 nan 0.000 0.483 55 P HA 0.074 nan 4.420 nan 0.000 0.243 55 P C -0.898 176.290 177.300 -0.187 0.000 1.668 55 P CA 0.228 63.154 63.100 -0.290 0.000 0.898 55 P CB -0.514 31.043 31.700 -0.237 0.000 1.637 56 F N -4.024 115.603 119.950 -0.538 0.000 2.741 56 F HA 0.677 5.203 4.527 -0.000 0.000 0.311 56 F C -0.114 175.334 175.800 -0.587 0.000 1.149 56 F CA -1.681 55.908 58.000 -0.686 0.000 0.930 56 F CB 0.289 38.443 39.000 -1.411 0.000 1.312 56 F HN -0.145 nan 8.300 nan 0.000 0.450 57 G N 1.574 110.157 108.800 -0.362 0.000 2.441 57 G HA2 0.047 4.007 3.960 -0.000 0.000 0.243 57 G HA3 0.047 4.007 3.960 -0.000 0.000 0.243 57 G C 0.223 174.885 174.900 -0.396 0.000 1.281 57 G CA -0.291 44.580 45.100 -0.382 0.000 0.854 57 G HN 1.010 nan 8.290 nan 0.000 0.560 58 W N 2.303 123.128 121.300 -0.791 0.000 2.363 58 W HA -0.164 4.496 4.660 -0.000 0.000 0.296 58 W C 1.795 178.113 176.519 -0.334 0.000 1.212 58 W CA 1.522 58.470 57.345 -0.661 0.000 1.260 58 W CB -0.100 28.862 29.460 -0.831 0.000 1.131 58 W HN 0.898 nan 8.180 nan 0.000 0.530 59 H N 0.682 119.753 119.070 0.001 0.000 2.456 59 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 59 H C 2.149 177.591 175.328 0.189 0.000 1.079 59 H CA 2.407 58.523 56.048 0.112 0.000 1.322 59 H CB -0.742 28.965 29.762 -0.091 0.000 1.388 59 H HN 0.336 nan 8.280 nan 0.000 0.538 60 I N -1.350 119.301 120.570 0.135 0.000 2.567 60 I HA -0.167 4.002 4.170 -0.000 0.000 0.257 60 I C 1.471 177.704 176.117 0.193 0.000 1.184 60 I CA 1.395 62.892 61.300 0.328 0.000 1.451 60 I CB -0.328 37.786 38.000 0.190 0.000 1.089 60 I HN 0.145 nan 8.210 nan 0.000 0.441 61 L N 0.111 121.204 121.223 -0.216 0.000 2.240 61 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 61 L C 2.739 179.292 176.870 -0.528 0.000 1.106 61 L CA 0.440 54.929 54.840 -0.585 0.000 0.793 61 L CB -0.622 40.835 42.059 -1.003 0.000 0.927 61 L HN 0.434 nan 8.230 nan 0.000 0.446 62 C N 0.910 120.191 119.300 -0.031 0.000 2.376 62 C HA -0.152 4.308 4.460 -0.000 0.000 0.275 62 C C 0.306 175.332 174.990 0.060 0.000 1.200 62 C CA 1.077 60.248 59.018 0.256 0.000 1.756 62 C CB -1.798 26.252 27.740 0.516 0.000 2.050 62 C HN 0.372 nan 8.230 nan 0.000 0.460 63 P HA -0.098 nan 4.420 nan 0.000 0.222 63 P C 1.424 178.664 177.300 -0.099 0.000 1.147 63 P CA 1.302 64.291 63.100 -0.186 0.000 0.790 63 P CB -0.256 31.231 31.700 -0.355 0.000 0.780 64 Q N -1.080 118.648 119.800 -0.120 0.000 2.123 64 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 64 Q C 0.996 177.064 176.000 0.114 0.000 0.966 64 Q CA 0.956 56.781 55.803 0.035 0.000 0.845 64 Q CB -1.032 27.643 28.738 -0.105 0.000 0.907 64 Q HN 0.288 nan 8.270 nan 0.000 0.439 70 K N 1.778 122.265 120.400 0.146 0.000 2.591 70 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 70 K C 1.252 177.817 176.600 -0.058 0.000 1.026 70 K CA 0.472 56.756 56.287 -0.005 0.000 1.127 70 K CB -0.325 32.064 32.500 -0.185 0.000 0.871 70 K HN 0.581 nan 8.250 nan 0.000 0.507 71 A N -0.041 122.722 122.820 -0.096 0.000 2.066 71 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 71 A C 0.665 178.076 177.584 -0.287 0.000 1.157 71 A CA 0.489 52.382 52.037 -0.240 0.000 0.670 71 A CB -0.311 18.441 19.000 -0.413 0.000 0.804 71 A HN 0.177 nan 8.150 nan 0.000 0.453 72 F N 0.528 120.480 119.950 0.003 0.000 2.752 72 F HA 0.372 4.899 4.527 -0.000 0.000 0.332 72 F C -0.197 175.623 175.800 0.034 0.000 1.188 72 F CA -0.253 57.770 58.000 0.038 0.000 1.296 72 F CB 0.207 39.227 39.000 0.035 0.000 1.526 72 F HN -0.163 nan 8.300 nan 0.000 0.576 73 V N -0.165 119.852 119.914 0.171 0.000 2.487 73 V HA 0.170 4.290 4.120 -0.000 0.000 0.298 73 V C -0.304 175.888 176.094 0.163 0.000 1.028 73 V CA -1.187 61.184 62.300 0.120 0.000 0.860 73 V CB 1.476 33.316 31.823 0.030 0.000 0.991 73 V HN 0.274 nan 8.190 nan 0.000 0.427 74 H N 3.951 123.037 119.070 0.027 0.000 3.091 74 H HA 0.248 4.803 4.556 -0.000 0.000 0.289 74 H C -0.447 174.832 175.328 -0.082 0.000 0.995 74 H CA 0.600 56.660 56.048 0.019 0.000 1.461 74 H CB 0.022 29.787 29.762 0.006 0.000 1.510 74 H HN 0.703 nan 8.280 nan 0.000 0.546 75 H N 6.308 125.108 119.070 -0.451 0.000 2.459 75 H HA 0.274 4.830 4.556 -0.000 0.000 0.332 75 H C -1.874 173.154 175.328 -0.500 0.000 1.094 75 H CA -1.810 54.005 56.048 -0.387 0.000 1.224 75 H CB 1.048 30.648 29.762 -0.270 0.000 1.449 75 H HN 0.673 nan 8.280 nan 0.000 0.484 76 P HA 0.009 nan 4.420 nan 0.000 0.274 76 P C 0.163 177.417 177.300 -0.078 0.000 1.256 76 P CA -0.363 62.645 63.100 -0.153 0.000 0.795 76 P CB 1.297 32.955 31.700 -0.070 0.000 1.038 77 D N -0.289 120.093 120.400 -0.031 0.000 2.218 77 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 77 D C 1.431 177.739 176.300 0.013 0.000 0.976 77 D CA 1.377 55.372 54.000 -0.008 0.000 0.853 77 D CB -0.509 40.300 40.800 0.015 0.000 0.939 77 D HN 0.635 nan 8.370 nan 0.000 0.481 78 N N -0.446 118.273 118.700 0.032 0.000 2.336 78 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 78 N C 0.068 175.619 175.510 0.069 0.000 1.113 78 N CA -0.023 53.075 53.050 0.080 0.000 0.858 78 N CB 0.359 38.931 38.487 0.142 0.000 0.970 78 N HN 0.031 nan 8.380 nan 0.000 0.471 79 I N 1.561 122.111 120.570 -0.033 0.000 2.354 79 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 79 I C -0.020 176.059 176.117 -0.063 0.000 1.007 79 I CA -0.966 60.262 61.300 -0.121 0.000 1.167 79 I CB 0.946 38.745 38.000 -0.334 0.000 1.320 79 I HN 0.265 nan 8.210 nan 0.000 0.458 80 H N 6.480 125.469 119.070 -0.135 0.000 2.964 80 H HA -0.023 4.533 4.556 -0.000 0.000 0.328 80 H C -0.682 174.506 175.328 -0.233 0.000 1.030 80 H CA 0.576 56.545 56.048 -0.132 0.000 1.445 80 H CB 0.990 30.708 29.762 -0.073 0.000 1.449 80 H HN 0.525 nan 8.280 nan 0.000 0.581 81 D N 5.498 125.409 120.400 -0.815 0.000 2.639 81 D HA -0.056 4.583 4.640 -0.000 0.000 0.233 81 D C 1.031 176.980 176.300 -0.584 0.000 1.161 81 D CA -0.290 53.222 54.000 -0.813 0.000 1.003 81 D CB -0.603 39.739 40.800 -0.765 0.000 1.034 81 D HN 0.641 nan 8.370 nan 0.000 0.514 82 Y N 2.002 122.028 120.300 -0.457 0.000 2.102 82 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 82 Y C 1.567 177.301 175.900 -0.277 0.000 1.178 82 Y CA 1.798 59.769 58.100 -0.216 0.000 1.146 82 Y CB 0.164 38.570 38.460 -0.091 0.000 0.968 82 Y HN 0.304 nan 8.280 nan 0.000 0.504 83 L N -0.182 120.799 121.223 -0.404 0.000 2.068 83 L HA -0.174 4.166 4.340 -0.000 0.000 0.204 83 L C 2.503 179.234 176.870 -0.232 0.000 1.076 83 L CA 1.363 55.863 54.840 -0.567 0.000 0.753 83 L CB -0.586 41.087 42.059 -0.645 0.000 0.910 83 L HN 0.096 nan 8.230 nan 0.000 0.439 84 K N -0.030 120.279 120.400 -0.153 0.000 2.103 84 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 84 K C 1.835 178.476 176.600 0.068 0.000 1.048 84 K CA 1.135 57.437 56.287 0.025 0.000 0.930 84 K CB -0.119 32.312 32.500 -0.115 0.000 0.716 84 K HN 0.105 nan 8.250 nan 0.000 0.444 85 L N 0.914 122.058 121.223 -0.131 0.000 2.478 85 L HA -0.048 4.292 4.340 -0.000 0.000 0.223 85 L C 2.221 179.006 176.870 -0.141 0.000 1.140 85 L CA 1.290 56.058 54.840 -0.120 0.000 0.842 85 L CB -0.673 41.278 42.059 -0.181 0.000 0.953 85 L HN 0.142 nan 8.230 nan 0.000 0.452 86 S N -1.551 113.982 115.700 -0.279 0.000 2.423 86 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 86 S C 0.847 175.252 174.600 -0.324 0.000 1.014 86 S CA 0.029 57.990 58.200 -0.398 0.000 0.965 86 S CB -0.585 62.247 63.200 -0.615 0.000 0.785 86 S HN 0.136 nan 8.310 nan 0.000 0.495 87 F N 2.964 122.913 119.950 -0.002 0.000 2.410 87 F HA 0.374 4.901 4.527 -0.000 0.000 0.334 87 F C -0.742 175.067 175.800 0.015 0.000 1.134 87 F CA -2.156 55.876 58.000 0.052 0.000 1.227 87 F CB 0.184 39.253 39.000 0.115 0.000 1.194 87 F HN -0.058 nan 8.300 nan 0.000 0.571 88 P HA -0.102 nan 4.420 nan 0.000 0.221 88 P C 1.130 178.550 177.300 0.199 0.000 1.150 88 P CA 1.738 64.982 63.100 0.239 0.000 0.800 88 P CB -0.213 31.561 31.700 0.123 0.000 0.787 89 E N 0.765 120.995 120.200 0.050 0.000 2.153 89 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 89 E C 1.279 177.833 176.600 -0.077 0.000 0.988 89 E CA 1.329 57.724 56.400 -0.008 0.000 0.811 89 E CB -1.324 28.351 29.700 -0.041 0.000 0.746 89 E HN 0.522 nan 8.360 nan 0.000 0.466 90 G N -1.431 107.161 108.800 -0.347 0.000 2.660 90 G HA2 0.181 4.141 3.960 -0.000 0.000 0.247 90 G HA3 0.181 4.141 3.960 -0.000 0.000 0.247 90 G C -0.086 174.584 174.900 -0.383 0.000 1.328 90 G CA 0.195 44.900 45.100 -0.658 0.000 0.884 90 G HN 1.717 nan 8.290 nan 0.000 0.531 91 Y N -2.352 117.694 120.300 -0.424 0.000 2.655 91 Y HA 0.854 5.404 4.550 0.000 0.000 0.336 91 Y C 0.175 176.014 175.900 -0.101 0.000 1.154 91 Y CA -0.431 57.532 58.100 -0.228 0.000 1.055 91 Y CB 1.324 39.648 38.460 -0.226 0.000 1.295 91 Y HN 1.403 nan 8.280 nan 0.000 0.465 92 T N -0.221 114.295 114.554 -0.063 0.000 2.885 92 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 92 T C -1.014 173.728 174.700 0.069 0.000 1.019 92 T CA -0.615 61.374 62.100 -0.185 0.000 1.010 92 T CB 1.530 70.325 68.868 -0.122 0.000 1.022 92 T HN 1.084 nan 8.240 nan 0.000 0.466 93 W N 1.823 123.064 121.300 -0.098 0.000 2.882 93 W HA 0.751 5.411 4.660 0.000 0.000 0.345 93 W C -1.147 175.281 176.519 -0.151 0.000 1.125 93 W CA -1.094 56.188 57.345 -0.105 0.000 1.167 93 W CB 1.347 30.729 29.460 -0.130 0.000 1.431 93 W HN 0.959 nan 8.180 nan 0.000 0.543 94 E N 2.252 122.637 120.200 0.309 0.000 2.278 94 E HA 0.558 4.907 4.350 -0.000 0.000 0.272 94 E C -1.733 174.959 176.600 0.154 0.000 0.890 94 E CA -0.968 55.546 56.400 0.190 0.000 0.770 94 E CB 3.033 32.756 29.700 0.038 0.000 1.212 94 E HN 0.612 nan 8.360 nan 0.000 0.415 95 R N 1.896 122.512 120.500 0.194 0.000 2.628 95 R HA 0.441 4.781 4.340 -0.000 0.000 0.288 95 R C -1.359 174.956 176.300 0.026 0.000 0.980 95 R CA -0.415 55.708 56.100 0.039 0.000 0.891 95 R CB 2.067 32.348 30.300 -0.032 0.000 1.188 95 R HN 0.751 nan 8.270 nan 0.000 0.450 96 S N 4.292 119.986 115.700 -0.009 0.000 2.532 96 S HA 0.604 5.073 4.470 -0.000 0.000 0.301 96 S C -0.244 174.352 174.600 -0.007 0.000 1.083 96 S CA -0.979 57.217 58.200 -0.007 0.000 1.025 96 S CB 1.663 64.895 63.200 0.054 0.000 1.056 96 S HN 0.575 nan 8.310 nan 0.000 0.494 97 M N 3.060 122.632 119.600 -0.046 0.000 2.093 97 M HA 0.318 4.798 4.480 -0.000 0.000 0.297 97 M C -1.635 174.545 176.300 -0.199 0.000 0.938 97 M CA -0.360 54.876 55.300 -0.107 0.000 0.920 97 M CB 1.373 33.952 32.600 -0.036 0.000 1.517 97 M HN 0.756 nan 8.290 nan 0.000 0.427 98 H N 2.453 121.383 119.070 -0.234 0.000 2.556 98 H HA 0.504 5.060 4.556 -0.000 0.000 0.310 98 H C -1.064 174.097 175.328 -0.279 0.000 1.057 98 H CA 0.115 56.069 56.048 -0.156 0.000 1.264 98 H CB 0.704 30.409 29.762 -0.095 0.000 1.404 98 H HN 0.419 nan 8.280 nan 0.000 0.462 99 F N 0.814 120.748 119.950 -0.026 0.000 2.378 99 F HA 0.133 4.660 4.527 -0.000 0.000 0.325 99 F C 1.864 177.615 175.800 -0.081 0.000 1.097 99 F CA -0.580 57.344 58.000 -0.127 0.000 1.079 99 F CB 1.086 39.993 39.000 -0.154 0.000 1.240 99 F HN 0.646 nan 8.300 nan 0.000 0.519 100 E N -0.433 119.805 120.200 0.064 0.000 2.268 100 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 100 E C 0.449 177.142 176.600 0.156 0.000 0.995 100 E CA 1.398 57.857 56.400 0.097 0.000 0.836 100 E CB -0.398 29.355 29.700 0.089 0.000 0.763 100 E HN 0.648 nan 8.360 nan 0.000 0.491 101 D N -0.464 120.085 120.400 0.247 0.000 2.388 101 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 101 D C 1.265 177.614 176.300 0.081 0.000 1.133 101 D CA 0.294 54.413 54.000 0.197 0.000 0.831 101 D CB 0.536 41.504 40.800 0.279 0.000 0.962 101 D HN 0.312 nan 8.370 nan 0.000 0.502 102 G N -0.569 108.256 108.800 0.040 0.000 2.234 102 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.235 102 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.235 102 G C 0.761 175.533 174.900 -0.213 0.000 0.997 102 G CA -0.092 44.979 45.100 -0.047 0.000 0.623 102 G HN 0.785 nan 8.290 nan 0.000 0.514 103 G N 0.019 108.578 108.800 -0.402 0.000 2.414 103 G HA2 0.534 4.494 3.960 -0.000 0.000 0.236 103 G HA3 0.534 4.494 3.960 -0.000 0.000 0.236 103 G C -0.367 174.148 174.900 -0.641 0.000 1.293 103 G CA 0.841 45.195 45.100 -1.242 0.000 0.869 103 G HN 1.372 nan 8.290 nan 0.000 0.556 104 L N 2.389 123.247 121.223 -0.607 0.000 2.436 104 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 104 L C -0.685 176.176 176.870 -0.015 0.000 0.974 104 L CA -0.767 53.927 54.840 -0.243 0.000 0.826 104 L CB 1.811 43.653 42.059 -0.363 0.000 1.291 104 L HN 0.527 nan 8.230 nan 0.000 0.406 105 C N 2.967 122.319 119.300 0.086 0.000 2.417 105 C HA 0.745 5.205 4.460 -0.000 0.000 0.324 105 C C -0.398 174.515 174.990 -0.129 0.000 1.240 105 C CA -0.747 58.261 59.018 -0.017 0.000 1.632 105 C CB 0.767 28.632 27.740 0.209 0.000 2.241 105 C HN 0.892 nan 8.230 nan 0.000 0.499 106 C N 3.627 122.787 119.300 -0.234 0.000 2.346 106 C HA 0.761 5.221 4.460 -0.000 0.000 0.326 106 C C -0.509 174.398 174.990 -0.137 0.000 1.224 106 C CA -0.318 58.615 59.018 -0.142 0.000 1.408 106 C CB -0.708 26.954 27.740 -0.130 0.000 2.089 106 C HN 0.746 nan 8.230 nan 0.000 0.456 107 I N 3.261 123.845 120.570 0.023 0.000 2.647 107 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 107 I C 0.310 176.498 176.117 0.119 0.000 1.078 107 I CA -0.108 61.270 61.300 0.129 0.000 1.048 107 I CB 2.289 40.514 38.000 0.375 0.000 1.239 107 I HN 0.656 nan 8.210 nan 0.000 0.421 108 T N 0.659 115.140 114.554 -0.122 0.000 2.907 108 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 108 T C -0.899 173.308 174.700 -0.822 0.000 1.043 108 T CA -0.781 61.085 62.100 -0.389 0.000 1.003 108 T CB 2.028 70.758 68.868 -0.230 0.000 1.084 108 T HN 0.512 nan 8.240 nan 0.000 0.483 109 N N 0.902 118.862 118.700 -1.234 0.000 2.336 109 N HA 0.340 5.080 4.740 -0.000 0.000 0.290 109 N C -2.342 172.665 175.510 -0.838 0.000 1.058 109 N CA -0.451 51.888 53.050 -1.185 0.000 0.865 109 N CB 2.475 39.820 38.487 -1.904 0.000 1.581 109 N HN 0.838 nan 8.380 nan 0.000 0.480 110 D N 3.510 123.600 120.400 -0.516 0.000 2.414 110 D HA 0.378 5.018 4.640 -0.000 0.000 0.232 110 D C -0.750 175.372 176.300 -0.296 0.000 1.070 110 D CA -0.290 53.496 54.000 -0.357 0.000 0.839 110 D CB 0.607 41.290 40.800 -0.194 0.000 1.079 110 D HN 0.469 nan 8.370 nan 0.000 0.521 111 I N 2.894 123.259 120.570 -0.341 0.000 2.336 111 I HA 0.255 4.424 4.170 -0.000 0.000 0.292 111 I C 0.567 176.772 176.117 0.148 0.000 0.991 111 I CA -0.194 61.039 61.300 -0.111 0.000 1.227 111 I CB 1.629 39.450 38.000 -0.299 0.000 1.366 111 I HN 0.306 nan 8.210 nan 0.000 0.466 112 S N 6.253 122.168 115.700 0.357 0.000 2.677 112 S HA 0.882 5.352 4.470 -0.000 0.000 0.304 112 S C -0.995 173.925 174.600 0.533 0.000 1.108 112 S CA -0.872 57.576 58.200 0.413 0.000 0.944 112 S CB 2.126 65.511 63.200 0.308 0.000 1.127 112 S HN 0.449 nan 8.310 nan 0.000 0.511 113 L N 1.071 122.538 121.223 0.406 0.000 2.439 113 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 113 L C -0.765 176.164 176.870 0.098 0.000 0.972 113 L CA 0.132 55.097 54.840 0.207 0.000 0.836 113 L CB 1.884 44.016 42.059 0.122 0.000 1.255 113 L HN 1.010 nan 8.230 nan 0.000 0.404 114 T N 3.909 118.483 114.554 0.033 0.000 2.881 114 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 114 T C 0.520 175.196 174.700 -0.040 0.000 0.990 114 T CA 0.543 62.645 62.100 0.004 0.000 0.976 114 T CB 0.686 69.558 68.868 0.008 0.000 0.970 114 T HN 1.578 nan 8.240 nan 0.000 0.438 115 G N 5.321 114.094 108.800 -0.045 0.000 2.591 115 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.298 115 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.298 115 G C 0.503 175.334 174.900 -0.116 0.000 1.195 115 G CA 0.589 45.652 45.100 -0.063 0.000 0.989 115 G HN 0.938 nan 8.290 nan 0.000 0.551 116 N N -0.120 118.503 118.700 -0.127 0.000 2.273 116 N HA 0.338 5.078 4.740 -0.000 0.000 0.231 116 N C -0.441 174.921 175.510 -0.247 0.000 1.134 116 N CA 0.620 53.554 53.050 -0.195 0.000 0.856 116 N CB -0.051 38.366 38.487 -0.118 0.000 1.068 116 N HN 0.827 nan 8.380 nan 0.000 0.510 117 C N 0.766 119.939 119.300 -0.212 0.000 2.340 117 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 117 C C -0.360 174.567 174.990 -0.104 0.000 1.260 117 C CA -1.017 57.923 59.018 -0.129 0.000 1.464 117 C CB -1.274 26.452 27.740 -0.024 0.000 2.156 117 C HN 0.264 nan 8.230 nan 0.000 0.476 118 F N 4.814 124.811 119.950 0.079 0.000 2.443 118 F HA 0.317 4.844 4.527 -0.000 0.000 0.353 118 F C 0.065 175.949 175.800 0.139 0.000 1.101 118 F CA -0.093 57.995 58.000 0.146 0.000 1.226 118 F CB 0.559 39.715 39.000 0.259 0.000 1.140 118 F HN 0.652 nan 8.300 nan 0.000 0.557 119 Y N 4.786 125.277 120.300 0.318 0.000 2.341 119 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 119 Y C -1.529 174.597 175.900 0.376 0.000 0.965 119 Y CA -1.698 56.519 58.100 0.193 0.000 1.108 119 Y CB 0.569 39.111 38.460 0.136 0.000 1.180 119 Y HN 0.459 nan 8.280 nan 0.000 0.458 120 Y N 5.070 125.136 120.300 -0.390 0.000 2.331 120 Y HA 0.235 4.785 4.550 -0.000 0.000 0.338 120 Y C -0.240 175.216 175.900 -0.740 0.000 0.976 120 Y CA -1.303 56.540 58.100 -0.428 0.000 1.137 120 Y CB 1.292 39.680 38.460 -0.121 0.000 1.172 120 Y HN 0.546 nan 8.280 nan 0.000 0.478 121 D N 5.263 125.348 120.400 -0.525 0.000 2.485 121 D HA 0.328 4.968 4.640 -0.000 0.000 0.221 121 D C -0.718 175.461 176.300 -0.202 0.000 1.112 121 D CA -0.109 53.692 54.000 -0.332 0.000 0.911 121 D CB 0.119 40.800 40.800 -0.197 0.000 1.019 121 D HN 0.411 nan 8.370 nan 0.000 0.516 122 I N 2.480 122.983 120.570 -0.111 0.000 2.392 122 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 122 I C 0.372 176.451 176.117 -0.064 0.000 0.985 122 I CA -0.706 60.512 61.300 -0.136 0.000 1.221 122 I CB 1.396 39.369 38.000 -0.045 0.000 1.366 122 I HN -0.053 nan 8.210 nan 0.000 0.467 123 K N 5.695 126.049 120.400 -0.076 0.000 2.471 123 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 123 K C -1.462 175.167 176.600 0.048 0.000 0.938 123 K CA -0.456 55.823 56.287 -0.014 0.000 0.796 123 K CB 2.229 34.710 32.500 -0.032 0.000 1.161 123 K HN 0.403 nan 8.250 nan 0.000 0.425 124 F N 1.651 121.544 119.950 -0.095 0.000 2.507 124 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 124 F C -0.953 174.838 175.800 -0.015 0.000 1.116 124 F CA -0.249 57.727 58.000 -0.039 0.000 0.930 124 F CB 1.850 40.830 39.000 -0.034 0.000 1.146 124 F HN 0.316 nan 8.300 nan 0.000 0.447 125 T N 4.596 118.773 114.554 -0.630 0.000 2.840 125 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 125 T C -0.284 173.984 174.700 -0.719 0.000 0.991 125 T CA -0.727 61.102 62.100 -0.453 0.000 0.964 125 T CB 1.326 70.063 68.868 -0.217 0.000 0.954 125 T HN 0.885 nan 8.240 nan 0.000 0.438 126 G N 2.778 111.328 108.800 -0.417 0.000 2.470 126 G HA2 0.724 4.684 3.960 -0.000 0.000 0.320 126 G HA3 0.724 4.684 3.960 -0.000 0.000 0.320 126 G C -1.098 173.717 174.900 -0.141 0.000 1.245 126 G CA -0.788 44.230 45.100 -0.137 0.000 0.935 126 G HN 0.752 nan 8.290 nan 0.000 0.476 127 L N -0.080 121.123 121.223 -0.034 0.000 2.465 127 L HA 0.799 5.139 4.340 -0.000 0.000 0.257 127 L C 0.119 176.874 176.870 -0.193 0.000 0.988 127 L CA -1.146 53.614 54.840 -0.132 0.000 0.827 127 L CB 1.965 43.947 42.059 -0.128 0.000 1.397 127 L HN 0.496 nan 8.230 nan 0.000 0.410 128 N N -0.347 118.253 118.700 -0.167 0.000 2.741 128 N HA -0.237 4.502 4.740 -0.000 0.000 0.251 128 N C -1.020 174.349 175.510 -0.235 0.000 1.112 128 N CA 0.920 53.863 53.050 -0.178 0.000 0.750 128 N CB -1.338 37.039 38.487 -0.183 0.000 1.119 128 N HN 0.643 nan 8.380 nan 0.000 0.561 129 F N 1.418 121.250 119.950 -0.197 0.000 2.472 129 F HA 0.305 4.832 4.527 -0.000 0.000 0.364 129 F C -1.215 174.555 175.800 -0.050 0.000 1.090 129 F CA -1.356 56.578 58.000 -0.109 0.000 1.188 129 F CB 0.498 39.424 39.000 -0.124 0.000 1.105 129 F HN -0.002 nan 8.300 nan 0.000 0.536 130 P HA 0.051 nan 4.420 nan 0.000 0.271 130 P C -2.155 175.203 177.300 0.096 0.000 1.218 130 P CA -1.356 61.791 63.100 0.079 0.000 0.780 130 P CB 0.576 32.309 31.700 0.055 0.000 0.901 131 P HA -0.093 nan 4.420 nan 0.000 0.220 131 P C 0.548 177.870 177.300 0.037 0.000 1.148 131 P CA 1.427 64.564 63.100 0.062 0.000 0.803 131 P CB -0.008 31.719 31.700 0.045 0.000 0.782 132 N N -0.736 117.977 118.700 0.023 0.000 2.230 132 N HA 0.148 4.888 4.740 -0.000 0.000 0.202 132 N C 1.037 176.533 175.510 -0.023 0.000 1.119 132 N CA -0.339 52.711 53.050 -0.000 0.000 0.851 132 N CB 0.286 38.774 38.487 0.002 0.000 0.990 132 N HN 0.089 nan 8.380 nan 0.000 0.497 133 G N 1.436 110.223 108.800 -0.020 0.000 2.599 133 G HA2 0.109 4.069 3.960 -0.000 0.000 0.264 133 G HA3 0.109 4.069 3.960 -0.000 0.000 0.264 133 G C -1.355 173.437 174.900 -0.181 0.000 1.200 133 G CA -0.920 44.122 45.100 -0.096 0.000 0.896 133 G HN -0.073 nan 8.290 nan 0.000 0.536 134 P HA -0.093 nan 4.420 nan 0.000 0.220 134 P C 1.858 178.976 177.300 -0.304 0.000 1.148 134 P CA 0.519 63.405 63.100 -0.356 0.000 0.803 134 P CB 0.152 31.539 31.700 -0.522 0.000 0.782 135 V N 0.171 119.895 119.914 -0.316 0.000 2.239 135 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 135 V C 2.776 178.764 176.094 -0.176 0.000 1.038 135 V CA 1.595 63.746 62.300 -0.249 0.000 1.002 135 V CB -1.239 30.401 31.823 -0.306 0.000 0.641 135 V HN -0.083 nan 8.190 nan 0.000 0.449 136 V N -0.178 119.708 119.914 -0.047 0.000 2.332 136 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 136 V C 2.387 178.450 176.094 -0.052 0.000 1.055 136 V CA 1.677 63.987 62.300 0.016 0.000 1.038 136 V CB -0.665 31.237 31.823 0.132 0.000 0.651 136 V HN 0.556 nan 8.190 nan 0.000 0.450 137 Q N -0.256 119.500 119.800 -0.073 0.000 2.482 137 Q HA 0.012 4.352 4.340 -0.000 0.000 0.209 137 Q C 0.558 176.494 176.000 -0.108 0.000 0.961 137 Q CA 0.099 55.854 55.803 -0.080 0.000 0.945 137 Q CB -0.210 28.483 28.738 -0.074 0.000 1.012 137 Q HN 0.670 nan 8.270 nan 0.000 0.515 138 K N 0.313 120.626 120.400 -0.145 0.000 3.257 138 K HA -0.208 4.112 4.320 -0.000 0.000 0.270 138 K C 0.345 176.868 176.600 -0.129 0.000 0.984 138 K CA 0.432 56.617 56.287 -0.169 0.000 0.739 138 K CB -0.829 31.560 32.500 -0.186 0.000 1.351 138 K HN -0.029 nan 8.250 nan 0.000 0.463 139 K N 0.173 120.493 120.400 -0.133 0.000 2.374 139 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 139 K C 0.189 176.716 176.600 -0.123 0.000 1.040 139 K CA 0.483 56.702 56.287 -0.114 0.000 1.085 139 K CB 0.859 33.287 32.500 -0.121 0.000 0.873 139 K HN 0.489 nan 8.250 nan 0.000 0.539 140 T N -1.441 113.038 114.554 -0.125 0.000 2.907 140 T HA 0.135 4.485 4.350 -0.000 0.000 0.298 140 T C 0.978 175.537 174.700 -0.236 0.000 1.017 140 T CA -0.164 61.838 62.100 -0.164 0.000 1.118 140 T CB 1.447 70.244 68.868 -0.119 0.000 0.948 140 T HN 0.186 nan 8.240 nan 0.000 0.531 141 T N -1.311 112.982 114.554 -0.434 0.000 3.043 141 T HA 0.612 4.962 4.350 -0.000 0.000 0.272 141 T C 0.863 175.188 174.700 -0.625 0.000 0.990 141 T CA 0.031 61.888 62.100 -0.406 0.000 0.897 141 T CB -0.002 68.779 68.868 -0.144 0.000 1.111 141 T HN 1.509 nan 8.240 nan 0.000 0.529 142 G N 0.003 108.263 108.800 -0.899 0.000 2.369 142 G HA2 0.338 4.298 3.960 -0.000 0.000 0.293 142 G HA3 0.338 4.298 3.960 -0.000 0.000 0.293 142 G C -2.194 172.543 174.900 -0.273 0.000 1.301 142 G CA -1.230 43.605 45.100 -0.442 0.000 0.913 142 G HN 0.238 nan 8.290 nan 0.000 0.540 143 W N 0.746 122.075 121.300 0.050 0.000 2.570 143 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 143 W C 0.536 177.147 176.519 0.154 0.000 1.067 143 W CA -0.603 56.787 57.345 0.075 0.000 1.229 143 W CB 1.352 30.837 29.460 0.042 0.000 1.355 143 W HN 0.421 nan 8.180 nan 0.000 0.555 144 E N 2.288 122.772 120.200 0.473 0.000 2.409 144 E HA 0.100 4.450 4.350 -0.000 0.000 0.257 144 E C -1.982 174.867 176.600 0.415 0.000 1.150 144 E CA -1.287 55.344 56.400 0.385 0.000 0.942 144 E CB -0.220 29.677 29.700 0.328 0.000 0.979 144 E HN -0.014 nan 8.360 nan 0.000 0.447 145 P HA 0.031 nan 4.420 nan 0.000 0.272 145 P C -0.609 176.724 177.300 0.054 0.000 1.240 145 P CA -0.079 63.116 63.100 0.158 0.000 0.791 145 P CB 0.652 32.406 31.700 0.090 0.000 0.978 146 S N -0.929 114.710 115.700 -0.102 0.000 2.667 146 S HA 0.778 5.248 4.470 -0.000 0.000 0.292 146 S C -0.977 173.500 174.600 -0.206 0.000 1.126 146 S CA -0.583 57.418 58.200 -0.332 0.000 0.881 146 S CB 1.192 63.858 63.200 -0.890 0.000 1.132 146 S HN 0.281 nan 8.310 nan 0.000 0.492 147 T N 1.270 115.705 114.554 -0.198 0.000 2.949 147 T HA 0.443 4.792 4.350 -0.000 0.000 0.300 147 T C -1.192 173.464 174.700 -0.073 0.000 0.988 147 T CA -0.486 61.551 62.100 -0.105 0.000 0.993 147 T CB 1.286 70.099 68.868 -0.092 0.000 0.984 147 T HN 0.746 nan 8.240 nan 0.000 0.442 148 E N 2.791 122.952 120.200 -0.066 0.000 2.216 148 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 148 E C -0.289 176.263 176.600 -0.079 0.000 0.997 148 E CA -0.934 55.408 56.400 -0.097 0.000 0.817 148 E CB 0.879 30.487 29.700 -0.153 0.000 1.096 148 E HN 0.294 nan 8.360 nan 0.000 0.393 149 R N 5.110 125.520 120.500 -0.150 0.000 2.265 149 R HA 0.347 4.687 4.340 -0.000 0.000 0.319 149 R C -1.412 174.570 176.300 -0.531 0.000 1.006 149 R CA -0.453 55.359 56.100 -0.480 0.000 0.880 149 R CB 0.212 30.326 30.300 -0.309 0.000 1.077 149 R HN 0.551 nan 8.270 nan 0.000 0.454 150 L N 5.751 126.492 121.223 -0.804 0.000 2.354 150 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 150 L C -0.939 175.620 176.870 -0.518 0.000 1.005 150 L CA -0.990 53.468 54.840 -0.637 0.000 0.819 150 L CB 1.773 43.346 42.059 -0.809 0.000 1.311 150 L HN 0.643 nan 8.230 nan 0.000 0.423 151 Y N 1.128 121.202 120.300 -0.377 0.000 2.571 151 Y HA 0.796 5.346 4.550 -0.000 0.000 0.341 151 Y C -3.077 172.758 175.900 -0.109 0.000 1.076 151 Y CA -2.653 55.333 58.100 -0.189 0.000 1.029 151 Y CB 1.329 39.750 38.460 -0.064 0.000 1.308 151 Y HN 0.274 nan 8.280 nan 0.000 0.461 152 P HA 0.472 nan 4.420 nan 0.000 0.281 152 P C -1.337 175.964 177.300 0.001 0.000 1.249 152 P CA -0.382 62.663 63.100 -0.092 0.000 0.810 152 P CB 2.128 33.797 31.700 -0.052 0.000 1.008 153 R N 1.431 121.885 120.500 -0.078 0.000 2.647 153 R HA 0.250 4.590 4.340 -0.000 0.000 0.260 153 R C -0.975 175.304 176.300 -0.035 0.000 1.154 153 R CA -0.090 56.007 56.100 -0.004 0.000 1.029 153 R CB -0.177 30.146 30.300 0.039 0.000 1.262 153 R HN 0.385 nan 8.270 nan 0.000 0.437 154 D N 3.612 124.007 120.400 -0.008 0.000 2.837 154 D HA -0.177 4.463 4.640 -0.000 0.000 0.230 154 D C 0.713 177.008 176.300 -0.008 0.000 1.152 154 D CA 2.297 56.294 54.000 -0.004 0.000 0.736 154 D CB -1.085 39.716 40.800 0.001 0.000 1.084 154 D HN 1.236 nan 8.370 nan 0.000 0.429 155 G N -1.852 106.933 108.800 -0.026 0.000 2.184 155 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 155 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 155 G C 0.483 175.365 174.900 -0.031 0.000 0.975 155 G CA 1.253 46.345 45.100 -0.013 0.000 0.642 155 G HN 1.265 nan 8.290 nan 0.000 0.536 156 V N -2.691 117.170 119.914 -0.090 0.000 3.103 156 V HA 0.930 5.050 4.120 -0.000 0.000 0.318 156 V C 0.103 176.015 176.094 -0.303 0.000 1.114 156 V CA -1.648 60.579 62.300 -0.121 0.000 1.020 156 V CB 2.096 33.926 31.823 0.012 0.000 1.085 156 V HN 0.569 nan 8.190 nan 0.000 0.446 157 L N 1.987 123.043 121.223 -0.277 0.000 2.307 157 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 157 L C -0.591 176.208 176.870 -0.118 0.000 1.023 157 L CA -0.282 54.399 54.840 -0.264 0.000 0.810 157 L CB 1.060 42.967 42.059 -0.252 0.000 1.231 157 L HN 0.691 nan 8.230 nan 0.000 0.423 158 I N 3.692 124.048 120.570 -0.356 0.000 2.465 158 I HA 0.673 4.843 4.170 -0.000 0.000 0.291 158 I C 0.260 176.165 176.117 -0.353 0.000 1.014 158 I CA -0.245 60.810 61.300 -0.410 0.000 1.093 158 I CB 1.972 39.530 38.000 -0.736 0.000 1.267 158 I HN 0.687 nan 8.210 nan 0.000 0.431 159 G N 4.136 112.846 108.800 -0.150 0.000 2.542 159 G HA2 0.638 4.598 3.960 -0.000 0.000 0.311 159 G HA3 0.638 4.598 3.960 -0.000 0.000 0.311 159 G C -1.636 173.183 174.900 -0.136 0.000 1.298 159 G CA -0.367 44.660 45.100 -0.121 0.000 0.973 159 G HN 0.467 nan 8.290 nan 0.000 0.487 160 D N 1.007 121.321 120.400 -0.143 0.000 2.787 160 D HA 0.463 5.103 4.640 -0.000 0.000 0.246 160 D C -0.540 175.649 176.300 -0.184 0.000 1.150 160 D CA -0.035 53.870 54.000 -0.158 0.000 0.864 160 D CB 2.695 43.420 40.800 -0.126 0.000 1.481 160 D HN 0.275 nan 8.370 nan 0.000 0.509 161 I N 1.335 121.772 120.570 -0.223 0.000 2.545 161 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 161 I C -0.375 175.588 176.117 -0.257 0.000 1.040 161 I CA -0.815 60.363 61.300 -0.203 0.000 1.068 161 I CB 2.302 40.191 38.000 -0.186 0.000 1.251 161 I HN 0.178 nan 8.210 nan 0.000 0.424 162 H N 5.020 124.068 119.070 -0.036 0.000 2.724 162 H HA 0.377 4.933 4.556 -0.000 0.000 0.278 162 H C -0.685 174.662 175.328 0.032 0.000 1.159 162 H CA -0.107 55.939 56.048 -0.002 0.000 1.254 162 H CB 0.292 30.051 29.762 -0.005 0.000 1.412 162 H HN 0.448 nan 8.280 nan 0.000 0.488 163 H N 1.609 120.749 119.070 0.116 0.000 2.649 163 H HA 0.770 5.326 4.556 0.000 0.000 0.337 163 H C -0.824 174.630 175.328 0.210 0.000 1.282 163 H CA -0.827 55.318 56.048 0.161 0.000 1.333 163 H CB 1.992 31.854 29.762 0.166 0.000 1.787 163 H HN 0.673 nan 8.280 nan 0.000 0.632 164 A N 1.667 124.853 122.820 0.610 0.000 2.577 164 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 164 A C -1.612 176.127 177.584 0.258 0.000 1.060 164 A CA -0.611 51.623 52.037 0.330 0.000 0.697 164 A CB 0.779 19.907 19.000 0.214 0.000 1.281 164 A HN 0.459 nan 8.150 nan 0.000 0.402 165 L N 1.832 123.058 121.223 0.004 0.000 2.343 165 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 165 L C 1.082 177.967 176.870 0.024 0.000 1.056 165 L CA -0.460 54.232 54.840 -0.247 0.000 0.804 165 L CB 1.967 43.773 42.059 -0.421 0.000 1.203 165 L HN 0.893 nan 8.230 nan 0.000 0.440 166 T N -0.062 114.462 114.554 -0.051 0.000 2.904 166 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 166 T C -0.183 174.436 174.700 -0.135 0.000 1.018 166 T CA -0.707 61.348 62.100 -0.075 0.000 1.075 166 T CB 1.582 70.406 68.868 -0.074 0.000 0.986 166 T HN 0.229 nan 8.240 nan 0.000 0.523 167 V N 1.900 121.735 119.914 -0.132 0.000 2.914 167 V HA 0.287 4.407 4.120 -0.000 0.000 0.314 167 V C 1.386 177.418 176.094 -0.103 0.000 1.084 167 V CA -0.829 61.404 62.300 -0.113 0.000 0.963 167 V CB 1.883 33.659 31.823 -0.079 0.000 1.025 167 V HN 1.070 nan 8.190 nan 0.000 0.432 168 E N 2.864 123.012 120.200 -0.086 0.000 2.045 168 E HA -0.245 4.105 4.350 -0.000 0.000 0.212 168 E C 1.791 178.358 176.600 -0.055 0.000 1.039 168 E CA 1.814 58.177 56.400 -0.062 0.000 0.860 168 E CB -0.166 29.504 29.700 -0.050 0.000 0.776 168 E HN 0.951 nan 8.360 nan 0.000 0.467 169 G N 0.320 109.089 108.800 -0.051 0.000 3.094 169 G HA2 0.262 4.222 3.960 -0.000 0.000 0.208 169 G HA3 0.262 4.222 3.960 -0.000 0.000 0.208 169 G C 0.476 175.347 174.900 -0.048 0.000 1.189 169 G CA 0.477 45.552 45.100 -0.041 0.000 0.856 169 G HN 0.536 nan 8.290 nan 0.000 0.510 170 G N -1.917 106.840 108.800 -0.072 0.000 2.707 170 G HA2 0.497 4.457 3.960 -0.000 0.000 0.686 170 G HA3 0.497 4.457 3.960 -0.000 0.000 0.686 170 G C 0.420 175.240 174.900 -0.132 0.000 1.315 170 G CA 0.001 45.040 45.100 -0.101 0.000 0.832 170 G HN 2.256 nan 8.290 nan 0.000 0.573 171 G N -0.842 107.827 108.800 -0.219 0.000 2.756 171 G HA2 0.402 4.362 3.960 -0.000 0.000 0.678 171 G HA3 0.402 4.362 3.960 -0.000 0.000 0.678 171 G C -0.565 174.119 174.900 -0.359 0.000 1.349 171 G CA 0.638 45.612 45.100 -0.209 0.000 0.847 171 G HN 2.067 nan 8.290 nan 0.000 0.548 172 H N -1.753 117.364 119.070 0.080 0.000 2.865 172 H HA 0.646 5.202 4.556 -0.000 0.000 0.372 172 H C -0.979 174.463 175.328 0.190 0.000 1.173 172 H CA -0.482 55.632 56.048 0.110 0.000 1.147 172 H CB 2.090 31.913 29.762 0.103 0.000 1.805 172 H HN 0.725 nan 8.280 nan 0.000 0.553 173 Y N 1.445 121.853 120.300 0.180 0.000 2.447 173 Y HA 0.616 5.166 4.550 -0.000 0.000 0.325 173 Y C -0.807 175.229 175.900 0.227 0.000 0.976 173 Y CA -0.986 57.212 58.100 0.164 0.000 1.280 173 Y CB 0.404 38.924 38.460 0.100 0.000 1.104 173 Y HN 0.846 nan 8.280 nan 0.000 0.486 174 A N 4.304 127.134 122.820 0.016 0.000 2.351 174 A HA 0.639 4.959 4.320 -0.000 0.000 0.257 174 A C -0.473 177.021 177.584 -0.151 0.000 1.087 174 A CA 0.131 52.163 52.037 -0.008 0.000 0.798 174 A CB -0.127 18.897 19.000 0.040 0.000 1.033 174 A HN 1.054 nan 8.150 nan 0.000 0.488 175 C N 0.343 119.589 119.300 -0.091 0.000 3.082 175 C HA 0.772 5.232 4.460 -0.000 0.000 0.324 175 C C -1.164 173.775 174.990 -0.085 0.000 1.210 175 C CA -0.910 57.927 59.018 -0.302 0.000 1.366 175 C CB 1.218 28.422 27.740 -0.892 0.000 1.756 175 C HN 0.861 nan 8.230 nan 0.000 0.485 176 D N 1.467 121.795 120.400 -0.121 0.000 2.344 176 D HA 0.660 5.300 4.640 -0.000 0.000 0.239 176 D C -0.718 175.507 176.300 -0.126 0.000 1.064 176 D CA -0.292 53.652 54.000 -0.094 0.000 0.829 176 D CB 0.966 41.739 40.800 -0.046 0.000 1.129 176 D HN 0.657 nan 8.370 nan 0.000 0.506 177 I N 3.245 123.723 120.570 -0.152 0.000 2.378 177 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 177 I C 0.191 176.220 176.117 -0.147 0.000 0.992 177 I CA -0.901 60.322 61.300 -0.130 0.000 1.154 177 I CB 1.740 39.663 38.000 -0.128 0.000 1.315 177 I HN 0.153 nan 8.210 nan 0.000 0.448 178 K N 5.156 125.489 120.400 -0.113 0.000 2.274 178 K HA 0.607 4.927 4.320 -0.000 0.000 0.262 178 K C -1.166 175.332 176.600 -0.171 0.000 0.961 178 K CA -0.287 55.923 56.287 -0.129 0.000 0.833 178 K CB 1.566 34.014 32.500 -0.086 0.000 1.102 178 K HN 0.600 nan 8.250 nan 0.000 0.436 179 T N 2.540 116.945 114.554 -0.248 0.000 2.841 179 T HA 0.354 4.703 4.350 -0.000 0.000 0.283 179 T C -0.969 173.457 174.700 -0.457 0.000 1.000 179 T CA -0.675 61.171 62.100 -0.423 0.000 0.977 179 T CB 1.625 70.067 68.868 -0.710 0.000 0.979 179 T HN 0.286 nan 8.240 nan 0.000 0.446 180 V N 3.680 123.361 119.914 -0.388 0.000 2.384 180 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 180 V C -1.245 174.711 176.094 -0.229 0.000 1.020 180 V CA -0.945 61.205 62.300 -0.250 0.000 0.850 180 V CB 0.655 32.413 31.823 -0.107 0.000 0.987 180 V HN 0.829 nan 8.190 nan 0.000 0.436 181 Y N 4.140 124.500 120.300 0.100 0.000 2.335 181 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 181 Y C 0.663 176.737 175.900 0.290 0.000 0.987 181 Y CA -0.679 57.573 58.100 0.254 0.000 1.140 181 Y CB 1.176 39.744 38.460 0.181 0.000 1.173 181 Y HN 0.453 nan 8.280 nan 0.000 0.486 182 R N 2.414 123.168 120.500 0.422 0.000 2.320 182 R HA 0.657 4.997 4.340 -0.000 0.000 0.319 182 R C -0.499 175.942 176.300 0.234 0.000 0.969 182 R CA -0.831 55.449 56.100 0.300 0.000 0.857 182 R CB 1.419 31.816 30.300 0.162 0.000 1.160 182 R HN 0.775 nan 8.270 nan 0.000 0.491 183 A N 2.647 125.542 122.820 0.125 0.000 2.462 183 A HA 0.074 4.393 4.320 -0.000 0.000 0.243 183 A C 0.724 178.296 177.584 -0.020 0.000 1.076 183 A CA -0.043 51.929 52.037 -0.108 0.000 0.773 183 A CB 0.423 19.184 19.000 -0.399 0.000 1.010 183 A HN 0.811 nan 8.150 nan 0.000 0.493 184 K N 0.522 120.888 120.400 -0.057 0.000 2.155 184 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 184 K C 0.762 177.346 176.600 -0.027 0.000 1.052 184 K CA 1.201 57.468 56.287 -0.033 0.000 0.948 184 K CB 0.037 32.509 32.500 -0.046 0.000 0.728 184 K HN 0.423 nan 8.250 nan 0.000 0.448 185 K N 0.939 121.311 120.400 -0.048 0.000 2.185 185 K HA 0.468 4.788 4.320 -0.000 0.000 0.269 185 K C -0.863 175.729 176.600 -0.013 0.000 0.987 185 K CA -0.449 55.822 56.287 -0.026 0.000 0.865 185 K CB 1.299 33.781 32.500 -0.030 0.000 1.090 185 K HN 0.242 nan 8.250 nan 0.000 0.450 186 A N 3.151 125.980 122.820 0.016 0.000 2.584 186 A HA 0.425 4.745 4.320 -0.000 0.000 0.239 186 A C 0.688 178.304 177.584 0.053 0.000 1.043 186 A CA 0.647 52.711 52.037 0.045 0.000 0.756 186 A CB -0.523 18.499 19.000 0.037 0.000 0.963 186 A HN 1.385 nan 8.150 nan 0.000 0.511 187 A N 1.262 124.150 122.820 0.114 0.000 2.425 187 A HA 0.509 4.829 4.320 -0.000 0.000 0.249 187 A C 1.510 179.139 177.584 0.075 0.000 1.084 187 A CA 0.204 52.322 52.037 0.135 0.000 0.781 187 A CB -0.146 19.048 19.000 0.323 0.000 1.019 187 A HN 2.249 nan 8.150 nan 0.000 0.490 188 L N 1.588 122.848 121.223 0.060 0.000 2.044 188 L HA 0.439 4.778 4.340 -0.000 0.000 0.205 188 L C 1.555 178.407 176.870 -0.031 0.000 1.075 188 L CA 2.613 57.467 54.840 0.022 0.000 0.747 188 L CB -2.217 nan 42.059 nan 0.000 0.903 188 L HN 1.262 nan 8.230 nan 0.000 0.435 189 K N -0.824 119.514 120.400 -0.102 0.000 2.400 189 K HA 0.878 5.198 4.320 -0.000 0.000 0.246 189 K C -0.717 175.618 176.600 -0.441 0.000 0.995 189 K CA -0.716 55.373 56.287 -0.329 0.000 0.840 189 K CB 1.603 33.793 32.500 -0.517 0.000 1.293 189 K HN 0.317 nan 8.250 nan 0.000 0.445 190 M N 2.284 121.649 119.600 -0.393 0.000 2.518 190 M HA 0.499 4.979 4.480 -0.000 0.000 0.300 190 M C -2.397 173.806 176.300 -0.162 0.000 1.175 190 M CA -2.540 52.628 55.300 -0.219 0.000 0.890 190 M CB 1.627 34.143 32.600 -0.140 0.000 1.710 190 M HN 0.661 nan 8.290 nan 0.000 0.453 191 P HA 0.391 nan 4.420 nan 0.000 0.276 191 P C -0.071 177.260 177.300 0.052 0.000 1.261 191 P CA -0.159 62.953 63.100 0.020 0.000 0.800 191 P CB 0.661 32.342 31.700 -0.031 0.000 1.066 192 G N -0.962 107.904 108.800 0.111 0.000 2.543 192 G HA2 0.222 4.182 3.960 -0.000 0.000 0.267 192 G HA3 0.222 4.182 3.960 -0.000 0.000 0.267 192 G C -1.137 173.940 174.900 0.296 0.000 1.406 192 G CA -0.635 44.583 45.100 0.197 0.000 1.048 192 G HN 0.468 nan 8.290 nan 0.000 0.548 193 Y N 2.289 122.685 120.300 0.160 0.000 2.605 193 Y HA 0.298 4.848 4.550 -0.000 0.000 0.336 193 Y C 0.941 176.897 175.900 0.094 0.000 1.111 193 Y CA 0.610 58.765 58.100 0.092 0.000 1.422 193 Y CB -0.225 38.272 38.460 0.061 0.000 1.193 193 Y HN 0.677 nan 8.280 nan 0.000 0.526 194 H N 3.106 121.937 119.070 -0.399 0.000 2.950 194 H HA 0.385 4.941 4.556 -0.000 0.000 0.272 194 H C -2.094 172.815 175.328 -0.697 0.000 1.495 194 H CA -1.093 54.731 56.048 -0.372 0.000 1.183 194 H CB 0.812 30.400 29.762 -0.289 0.000 1.867 194 H HN 0.499 nan 8.280 nan 0.000 0.597 195 Y N -0.538 119.640 120.300 -0.203 0.000 2.512 195 Y HA 0.516 5.066 4.550 -0.000 0.000 0.348 195 Y C -0.439 175.354 175.900 -0.178 0.000 0.990 195 Y CA -0.941 57.019 58.100 -0.234 0.000 1.033 195 Y CB 2.726 41.115 38.460 -0.118 0.000 1.259 195 Y HN 0.412 nan 8.280 nan 0.000 0.461 196 V N 3.019 122.900 119.914 -0.056 0.000 2.409 196 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 196 V C -0.937 175.120 176.094 -0.063 0.000 1.020 196 V CA -1.008 61.243 62.300 -0.081 0.000 0.848 196 V CB 1.495 33.236 31.823 -0.136 0.000 0.990 196 V HN 0.661 nan 8.190 nan 0.000 0.430 197 D N 3.153 123.518 120.400 -0.058 0.000 2.277 197 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 197 D C 0.031 176.295 176.300 -0.059 0.000 1.134 197 D CA 0.161 54.123 54.000 -0.063 0.000 0.863 197 D CB 1.769 42.537 40.800 -0.053 0.000 1.143 197 D HN 0.514 nan 8.370 nan 0.000 0.458 198 T N 1.505 116.019 114.554 -0.067 0.000 2.876 198 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 198 T C -0.278 174.416 174.700 -0.010 0.000 1.014 198 T CA -0.857 61.214 62.100 -0.049 0.000 0.986 198 T CB 2.099 70.922 68.868 -0.076 0.000 1.021 198 T HN 0.132 nan 8.240 nan 0.000 0.458 199 K N 2.609 123.020 120.400 0.018 0.000 2.507 199 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 199 K C -1.875 174.768 176.600 0.071 0.000 0.943 199 K CA -0.724 55.607 56.287 0.074 0.000 0.808 199 K CB 1.057 33.611 32.500 0.090 0.000 1.142 199 K HN 0.581 nan 8.250 nan 0.000 0.426 200 L N 4.902 126.195 121.223 0.117 0.000 2.341 200 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 200 L C -1.418 175.583 176.870 0.217 0.000 1.005 200 L CA -0.898 54.012 54.840 0.117 0.000 0.818 200 L CB 1.711 43.818 42.059 0.080 0.000 1.259 200 L HN 0.520 nan 8.230 nan 0.000 0.418 201 V N 5.238 125.268 119.914 0.193 0.000 2.876 201 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 201 V C -0.395 175.838 176.094 0.230 0.000 1.085 201 V CA -0.723 61.728 62.300 0.252 0.000 0.945 201 V CB 2.386 34.387 31.823 0.296 0.000 1.017 201 V HN 0.481 nan 8.190 nan 0.000 0.428 202 I N 3.127 123.878 120.570 0.301 0.000 2.301 202 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 202 I C 0.463 176.778 176.117 0.331 0.000 1.046 202 I CA -0.033 61.430 61.300 0.272 0.000 1.282 202 I CB 0.910 39.087 38.000 0.295 0.000 1.409 202 I HN 0.816 nan 8.210 nan 0.000 0.484 203 W N 5.912 127.251 121.300 0.065 0.000 2.443 203 W HA -0.005 4.654 4.660 -0.000 0.000 0.296 203 W C 1.003 177.498 176.519 -0.039 0.000 1.202 203 W CA 0.393 57.746 57.345 0.013 0.000 1.312 203 W CB -0.205 29.258 29.460 0.005 0.000 1.120 203 W HN 0.590 nan 8.180 nan 0.000 0.536 204 N N -0.044 118.744 118.700 0.146 0.000 3.185 204 N HA 0.137 4.877 4.740 -0.000 0.000 0.238 204 N C -1.396 174.003 175.510 -0.185 0.000 1.451 204 N CA -0.630 52.400 53.050 -0.033 0.000 0.888 204 N CB 1.449 39.911 38.487 -0.041 0.000 1.413 204 N HN 0.081 nan 8.380 nan 0.000 0.511 205 N N -0.798 117.710 118.700 -0.319 0.000 2.745 205 N HA 0.123 4.863 4.740 -0.000 0.000 0.256 205 N C -2.089 173.126 175.510 -0.493 0.000 1.268 205 N CA -0.543 52.175 53.050 -0.553 0.000 0.887 205 N CB 2.157 40.008 38.487 -1.059 0.000 1.575 205 N HN 0.611 nan 8.380 nan 0.000 0.496 206 D N -0.241 119.879 120.400 -0.467 0.000 2.354 206 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 206 D C 1.086 177.150 176.300 -0.394 0.000 1.138 206 D CA -0.405 53.392 54.000 -0.339 0.000 0.958 206 D CB 1.349 42.013 40.800 -0.228 0.000 1.144 206 D HN 0.512 nan 8.370 nan 0.000 0.458 207 K N 0.134 120.395 120.400 -0.231 0.000 2.089 207 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 207 K C 1.505 178.065 176.600 -0.066 0.000 1.048 207 K CA 2.021 58.219 56.287 -0.148 0.000 0.926 207 K CB -0.753 31.698 32.500 -0.082 0.000 0.714 207 K HN 0.721 nan 8.250 nan 0.000 0.448 208 E N -1.143 119.015 120.200 -0.069 0.000 2.479 208 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 208 E C 0.049 176.703 176.600 0.091 0.000 1.049 208 E CA 0.051 56.458 56.400 0.012 0.000 0.870 208 E CB -0.564 29.119 29.700 -0.028 0.000 0.944 208 E HN 0.500 nan 8.360 nan 0.000 0.492 209 F N 0.466 120.280 119.950 -0.227 0.000 3.074 209 F HA -0.221 4.306 4.527 -0.000 0.000 0.287 209 F C 1.267 176.871 175.800 -0.325 0.000 0.932 209 F CA 0.526 58.310 58.000 -0.361 0.000 0.995 209 F CB -1.325 37.467 39.000 -0.347 0.000 0.966 209 F HN 0.092 nan 8.300 nan 0.000 0.721 210 M N -0.714 118.800 119.600 -0.143 0.000 2.476 210 M HA 0.094 4.574 4.480 -0.000 0.000 0.262 210 M C 0.857 177.073 176.300 -0.141 0.000 1.111 210 M CA 1.268 56.516 55.300 -0.086 0.000 1.127 210 M CB -0.040 32.526 32.600 -0.056 0.000 1.376 210 M HN 0.238 nan 8.290 nan 0.000 0.465 211 K N 0.830 121.077 120.400 -0.255 0.000 2.471 211 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 211 K C -1.729 174.625 176.600 -0.410 0.000 0.938 211 K CA -0.275 55.856 56.287 -0.261 0.000 0.796 211 K CB 2.441 34.837 32.500 -0.173 0.000 1.161 211 K HN -0.180 nan 8.250 nan 0.000 0.425 212 V N 2.857 122.511 119.914 -0.434 0.000 2.686 212 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 212 V C -0.809 175.149 176.094 -0.227 0.000 1.065 212 V CA -0.931 61.079 62.300 -0.484 0.000 0.894 212 V CB 1.851 33.107 31.823 -0.946 0.000 1.004 212 V HN 0.725 nan 8.190 nan 0.000 0.424 213 E N 4.110 124.231 120.200 -0.131 0.000 2.133 213 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 213 E C -0.794 175.819 176.600 0.021 0.000 0.930 213 E CA -0.256 56.135 56.400 -0.015 0.000 0.770 213 E CB 1.910 31.659 29.700 0.082 0.000 1.104 213 E HN 0.936 nan 8.360 nan 0.000 0.403 214 E N 2.589 122.770 120.200 -0.032 0.000 2.343 214 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 214 E C -1.031 175.400 176.600 -0.281 0.000 0.895 214 E CA -0.942 55.418 56.400 -0.066 0.000 0.767 214 E CB 2.163 31.951 29.700 0.146 0.000 1.248 214 E HN 0.340 nan 8.360 nan 0.000 0.440 215 H N 0.105 118.847 119.070 -0.547 0.000 2.667 215 H HA 0.343 4.899 4.556 -0.000 0.000 0.353 215 H C -1.586 173.567 175.328 -0.292 0.000 1.072 215 H CA -0.609 55.028 56.048 -0.686 0.000 1.214 215 H CB 1.907 30.783 29.762 -1.477 0.000 1.600 215 H HN 0.590 nan 8.280 nan 0.000 0.527 216 E N 6.064 125.816 120.200 -0.747 0.000 2.165 216 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 216 E C -1.233 175.061 176.600 -0.509 0.000 0.889 216 E CA -0.904 55.235 56.400 -0.435 0.000 0.756 216 E CB 1.338 30.903 29.700 -0.224 0.000 1.131 216 E HN 0.520 nan 8.360 nan 0.000 0.411 217 I N 3.491 123.922 120.570 -0.232 0.000 2.404 217 I HA 0.646 4.816 4.170 -0.000 0.000 0.293 217 I C -1.420 174.677 176.117 -0.033 0.000 0.992 217 I CA -0.330 60.919 61.300 -0.085 0.000 1.149 217 I CB 1.050 39.080 38.000 0.050 0.000 1.315 217 I HN 0.651 nan 8.210 nan 0.000 0.446 218 A N 6.995 129.810 122.820 -0.009 0.000 2.520 218 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 218 A C -1.828 175.765 177.584 0.015 0.000 1.051 218 A CA -0.459 51.574 52.037 -0.007 0.000 0.690 218 A CB 1.795 20.784 19.000 -0.017 0.000 1.281 218 A HN 0.399 nan 8.150 nan 0.000 0.402 219 V N 1.213 121.118 119.914 -0.016 0.000 2.623 219 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 219 V C 0.397 176.427 176.094 -0.107 0.000 1.054 219 V CA -0.316 61.978 62.300 -0.010 0.000 0.882 219 V CB 1.617 33.464 31.823 0.039 0.000 1.002 219 V HN 1.505 nan 8.190 nan 0.000 0.424 220 A N 5.629 128.293 122.820 -0.260 0.000 2.327 220 A HA 0.954 5.274 4.320 -0.000 0.000 0.283 220 A C 0.091 177.553 177.584 -0.203 0.000 1.127 220 A CA -0.357 51.490 52.037 -0.316 0.000 0.810 220 A CB 0.624 19.145 19.000 -0.799 0.000 1.066 220 A HN 1.055 nan 8.150 nan 0.000 0.492 221 R N 1.290 121.724 120.500 -0.111 0.000 2.733 221 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 221 R C -1.247 174.995 176.300 -0.096 0.000 1.029 221 R CA -0.970 55.062 56.100 -0.112 0.000 0.888 221 R CB 0.689 30.971 30.300 -0.030 0.000 1.251 221 R HN 0.681 nan 8.270 nan 0.000 0.464 222 H N 0.111 119.193 119.070 0.021 0.000 2.508 222 H HA 0.142 4.698 4.556 0.000 0.000 0.358 222 H C -0.382 175.065 175.328 0.198 0.000 1.212 222 H CA -0.294 55.777 56.048 0.038 0.000 1.356 222 H CB 0.839 30.401 29.762 -0.334 0.000 1.525 222 H HN 0.600 nan 8.280 nan 0.000 0.578 223 H N 2.878 122.205 119.070 0.429 0.000 3.038 223 H HA -0.052 4.504 4.556 -0.000 0.000 0.338 223 H C -1.202 174.204 175.328 0.130 0.000 1.041 223 H CA -0.845 55.328 56.048 0.209 0.000 1.394 223 H CB 0.751 30.735 29.762 0.369 0.000 1.357 223 H HN 0.376 nan 8.280 nan 0.000 0.600 224 P HA -0.218 nan 4.420 nan 0.000 0.217 224 P C 0.375 177.692 177.300 0.028 0.000 1.148 224 P CA 1.569 64.530 63.100 -0.230 0.000 0.828 224 P CB 0.080 31.414 31.700 -0.611 0.000 0.783 225 F N -2.697 117.548 119.950 0.491 0.000 2.645 225 F HA 0.157 4.684 4.527 0.000 0.000 0.300 225 F C 1.084 177.039 175.800 0.257 0.000 1.115 225 F CA -1.273 56.924 58.000 0.328 0.000 1.355 225 F CB -0.411 38.744 39.000 0.259 0.000 1.026 225 F HN -0.168 nan 8.300 nan 0.000 0.536 226 Y N 2.568 123.070 120.300 0.336 0.000 2.526 226 Y HA 0.142 4.693 4.550 0.000 0.000 0.330 226 Y C 0.112 176.067 175.900 0.091 0.000 1.156 226 Y CA -0.144 58.065 58.100 0.182 0.000 1.419 226 Y CB 0.370 38.934 38.460 0.173 0.000 1.250 226 Y HN -0.032 nan 8.280 nan 0.000 0.540 227 E N 7.858 127.660 120.200 -0.665 0.000 2.218 227 E HA 0.312 4.662 4.350 -0.000 0.000 0.263 227 E C -2.111 173.934 176.600 -0.924 0.000 0.879 227 E CA -1.896 54.106 56.400 -0.663 0.000 0.762 227 E CB 1.378 30.913 29.700 -0.274 0.000 1.166 227 E HN 0.702 nan 8.360 nan 0.000 0.415 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 62.843 63.100 -0.429 0.000 0.800 228 P CB 0.000 31.604 31.700 -0.160 0.000 0.726