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 1fot_1_A DATA FIRST_RESID 82 DATA SEQUENCE YSLQDFQILR TLGTGSFGRV HLIRSRHNGR YYAMKVLKKE IVVRLKQVEH DATA SEQUENCE TNDERLMLSI VTHPFIIRMW GTFQDAQQIF MIMDYIEGGE LFSLLRKSQR DATA SEQUENCE FPNPVAKFYA AEVCLALEYL HSKDIIYRDL KPENILLDKN GHIKITDFGF DATA SEQUENCE AKYVPDVTYX LCGTPDYIAP EVVSTKPYNK SIDWWSFGIL IYEMLAGYTP DATA SEQUENCE FYDSNTMKTY EKILNAELRF PPFFNEDVKD LLSRLITRDL SQRLGNLQNG DATA SEQUENCE TEDVKNHPWF KEVVWEKLLS RNIETPYEPP IXXXXXXXXX XXXXXXXDIN DATA SEQUENCE YGVQGEDPYA DLFRDF 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 82 Y HA 0.000 nan 4.550 nan 0.000 0.201 82 Y C 0.000 175.657 175.900 -0.406 0.000 1.272 82 Y CA 0.000 58.026 58.100 -0.123 0.000 1.940 82 Y CB 0.000 38.551 38.460 0.151 0.000 1.050 83 S N 2.214 117.663 115.700 -0.417 0.000 2.588 83 S HA 0.526 4.996 4.470 -0.001 0.000 0.275 83 S C -0.039 174.117 174.600 -0.740 0.000 1.130 83 S CA -1.055 56.705 58.200 -0.733 0.000 0.855 83 S CB 1.911 64.888 63.200 -0.373 0.000 1.116 83 S HN 0.705 nan 8.310 nan 0.000 0.472 84 L N 1.158 121.969 121.223 -0.685 0.000 2.187 84 L HA -0.153 4.187 4.340 -0.001 0.000 0.213 84 L C 2.521 179.310 176.870 -0.134 0.000 1.100 84 L CA 2.203 56.892 54.840 -0.252 0.000 0.765 84 L CB -0.599 41.364 42.059 -0.161 0.000 0.904 84 L HN 1.002 nan 8.230 nan 0.000 0.437 85 Q N -2.508 117.165 119.800 -0.211 0.000 2.451 85 Q HA -0.115 4.224 4.340 -0.001 0.000 0.206 85 Q C 0.908 176.737 176.000 -0.285 0.000 0.947 85 Q CA 0.604 56.298 55.803 -0.181 0.000 0.937 85 Q CB -0.045 28.602 28.738 -0.151 0.000 1.025 85 Q HN 0.252 nan 8.270 nan 0.000 0.511 86 D N 0.038 120.155 120.400 -0.471 0.000 2.363 86 D HA 0.104 4.744 4.640 -0.001 0.000 0.220 86 D C -0.544 175.215 176.300 -0.903 0.000 0.994 86 D CA 0.509 54.075 54.000 -0.724 0.000 0.890 86 D CB 0.222 40.498 40.800 -0.873 0.000 0.906 86 D HN 0.162 nan 8.370 nan 0.000 0.530 87 F N -0.503 119.377 119.950 -0.115 0.000 2.691 87 F HA 0.351 4.877 4.527 -0.001 0.000 0.334 87 F C -0.042 175.696 175.800 -0.105 0.000 1.107 87 F CA -1.259 56.683 58.000 -0.097 0.000 0.991 87 F CB 1.023 39.984 39.000 -0.065 0.000 1.400 87 F HN -0.423 nan 8.300 nan 0.000 0.503 88 Q N 1.715 121.588 119.800 0.122 0.000 2.337 88 Q HA 0.500 4.839 4.340 -0.001 0.000 0.260 88 Q C -1.475 174.524 176.000 -0.002 0.000 0.982 88 Q CA -0.443 55.373 55.803 0.022 0.000 0.734 88 Q CB 1.461 30.182 28.738 -0.028 0.000 1.272 88 Q HN 0.737 nan 8.270 nan 0.000 0.461 89 I N 4.070 124.642 120.570 0.003 0.000 2.880 89 I HA -0.181 3.989 4.170 -0.001 0.000 0.296 89 I C 0.750 176.867 176.117 -0.000 0.000 1.220 89 I CA 0.559 61.851 61.300 -0.013 0.000 1.435 89 I CB 0.588 38.561 38.000 -0.046 0.000 1.339 89 I HN 0.804 nan 8.210 nan 0.000 0.583 90 L N 5.457 126.692 121.223 0.020 0.000 2.600 90 L HA 0.313 4.652 4.340 -0.001 0.000 0.213 90 L C 0.344 177.260 176.870 0.076 0.000 1.045 90 L CA 0.000 54.855 54.840 0.025 0.000 0.863 90 L CB 0.171 42.221 42.059 -0.014 0.000 1.189 90 L HN 0.681 nan 8.230 nan 0.000 0.484 91 R N -1.333 119.246 120.500 0.131 0.000 2.824 91 R HA 0.264 4.603 4.340 -0.001 0.000 0.267 91 R C -1.378 175.040 176.300 0.197 0.000 1.035 91 R CA -0.670 55.525 56.100 0.157 0.000 0.887 91 R CB 0.526 30.884 30.300 0.096 0.000 1.262 91 R HN -0.314 nan 8.270 nan 0.000 0.487 92 T N 2.629 117.271 114.554 0.146 0.000 2.834 92 T HA 0.168 4.517 4.350 -0.001 0.000 0.298 92 T C 0.880 175.587 174.700 0.013 0.000 0.966 92 T CA -0.229 61.865 62.100 -0.010 0.000 1.141 92 T CB 0.644 69.495 68.868 -0.029 0.000 0.905 92 T HN 0.363 nan 8.240 nan 0.000 0.535 93 L N 2.847 124.068 121.223 -0.003 0.000 2.298 93 L HA 0.429 4.768 4.340 -0.001 0.000 0.209 93 L C 1.399 178.287 176.870 0.030 0.000 1.084 93 L CA 0.863 55.736 54.840 0.056 0.000 0.816 93 L CB -0.406 41.721 42.059 0.114 0.000 0.967 93 L HN 0.857 nan 8.230 nan 0.000 0.460 94 G N -2.393 106.398 108.800 -0.015 0.000 2.506 94 G HA2 0.427 4.387 3.960 -0.001 0.000 0.292 94 G HA3 0.427 4.387 3.960 -0.001 0.000 0.292 94 G C -1.385 173.491 174.900 -0.040 0.000 1.425 94 G CA -0.461 44.631 45.100 -0.012 0.000 0.788 94 G HN -0.318 nan 8.290 nan 0.000 0.490 95 T N 0.768 115.305 114.554 -0.028 0.000 2.842 95 T HA 0.623 4.973 4.350 -0.001 0.000 0.308 95 T C 0.779 175.453 174.700 -0.044 0.000 1.041 95 T CA 0.309 62.389 62.100 -0.033 0.000 0.964 95 T CB 0.891 69.746 68.868 -0.021 0.000 0.972 95 T HN 0.929 nan 8.240 nan 0.000 0.460 96 G N 1.334 110.103 108.800 -0.051 0.000 2.563 96 G HA2 0.354 4.314 3.960 -0.001 0.000 0.283 96 G HA3 0.354 4.314 3.960 -0.001 0.000 0.283 96 G C 1.263 176.077 174.900 -0.142 0.000 1.309 96 G CA -0.232 44.812 45.100 -0.093 0.000 1.022 96 G HN 0.658 nan 8.290 nan 0.000 0.501 97 S N -1.026 114.494 115.700 -0.299 0.000 2.387 97 S HA -0.033 4.437 4.470 -0.001 0.000 0.226 97 S C 1.619 176.058 174.600 -0.269 0.000 1.026 97 S CA 0.888 58.862 58.200 -0.376 0.000 0.972 97 S CB -0.244 62.565 63.200 -0.652 0.000 0.814 97 S HN 0.312 nan 8.310 nan 0.000 0.477 98 F N 2.658 122.579 119.950 -0.048 0.000 2.797 98 F HA 0.548 5.075 4.527 -0.001 0.000 0.302 98 F C 1.514 177.270 175.800 -0.073 0.000 1.130 98 F CA -0.381 57.577 58.000 -0.071 0.000 1.387 98 F CB -0.359 38.587 39.000 -0.090 0.000 1.107 98 F HN 0.535 nan 8.300 nan 0.000 0.577 99 G N 0.121 108.966 108.800 0.076 0.000 2.359 99 G HA2 0.148 4.108 3.960 -0.001 0.000 0.314 99 G HA3 0.148 4.108 3.960 -0.001 0.000 0.314 99 G C -0.667 174.246 174.900 0.021 0.000 1.364 99 G CA -1.295 43.836 45.100 0.052 0.000 0.978 99 G HN 0.119 nan 8.290 nan 0.000 0.615 100 R N -0.865 119.654 120.500 0.032 0.000 2.896 100 R HA 0.731 5.071 4.340 -0.001 0.000 0.283 100 R C 0.229 176.473 176.300 -0.092 0.000 1.201 100 R CA 0.278 56.345 56.100 -0.055 0.000 1.178 100 R CB 0.188 30.423 30.300 -0.108 0.000 1.152 100 R HN 1.939 nan 8.270 nan 0.000 0.590 101 V N -2.238 117.546 119.914 -0.216 0.000 3.087 101 V HA 0.530 4.650 4.120 -0.001 0.000 0.306 101 V C -1.307 174.599 176.094 -0.313 0.000 1.187 101 V CA -0.867 61.350 62.300 -0.139 0.000 0.999 101 V CB 2.516 34.335 31.823 -0.007 0.000 1.049 101 V HN 0.899 nan 8.190 nan 0.000 0.431 102 H N 3.051 122.168 119.070 0.077 0.000 2.797 102 H HA 0.554 5.110 4.556 -0.001 0.000 0.372 102 H C -1.152 174.204 175.328 0.048 0.000 1.168 102 H CA -0.668 55.425 56.048 0.073 0.000 1.163 102 H CB 2.578 32.386 29.762 0.076 0.000 1.778 102 H HN 0.723 nan 8.280 nan 0.000 0.551 103 L N 3.831 125.149 121.223 0.158 0.000 2.264 103 L HA 0.404 4.744 4.340 -0.001 0.000 0.289 103 L C -0.300 176.548 176.870 -0.036 0.000 1.044 103 L CA -0.549 54.295 54.840 0.006 0.000 0.807 103 L CB 0.104 42.139 42.059 -0.040 0.000 1.192 103 L HN 0.512 nan 8.230 nan 0.000 0.425 104 I N 2.136 122.638 120.570 -0.113 0.000 2.730 104 I HA 0.583 4.752 4.170 -0.001 0.000 0.298 104 I C -0.995 174.932 176.117 -0.316 0.000 1.089 104 I CA -0.966 60.238 61.300 -0.160 0.000 1.041 104 I CB 2.227 40.138 38.000 -0.150 0.000 1.235 104 I HN 0.601 nan 8.210 nan 0.000 0.423 105 R N 3.122 123.431 120.500 -0.318 0.000 2.445 105 R HA 0.447 4.786 4.340 -0.001 0.000 0.308 105 R C -0.588 175.692 176.300 -0.033 0.000 0.961 105 R CA -0.454 55.367 56.100 -0.464 0.000 0.862 105 R CB 1.978 31.934 30.300 -0.574 0.000 1.144 105 R HN 0.899 nan 8.270 nan 0.000 0.447 106 S N 2.374 118.129 115.700 0.091 0.000 2.549 106 S HA 0.071 4.541 4.470 -0.001 0.000 0.279 106 S C 0.722 175.347 174.600 0.042 0.000 1.321 106 S CA -0.548 57.818 58.200 0.277 0.000 1.054 106 S CB 0.465 63.889 63.200 0.372 0.000 0.899 106 S HN 0.696 nan 8.310 nan 0.000 0.497 107 R N 3.397 123.847 120.500 -0.084 0.000 2.978 107 R HA 0.312 4.651 4.340 -0.001 0.000 0.298 107 R C 0.269 176.425 176.300 -0.241 0.000 1.296 107 R CA 0.166 56.166 56.100 -0.168 0.000 1.181 107 R CB -0.483 29.682 30.300 -0.224 0.000 1.348 107 R HN 0.804 nan 8.270 nan 0.000 0.585 108 H N -0.321 118.735 119.070 -0.024 0.000 3.207 108 H HA 0.118 4.673 4.556 -0.001 0.000 0.237 108 H C 0.363 175.692 175.328 0.003 0.000 0.959 108 H CA 0.403 56.438 56.048 -0.022 0.000 1.091 108 H CB 0.823 30.566 29.762 -0.031 0.000 1.447 108 H HN 0.521 nan 8.280 nan 0.000 0.477 109 N N -1.293 117.497 118.700 0.149 0.000 2.082 109 N HA 0.129 4.868 4.740 -0.001 0.000 0.228 109 N C 0.870 176.420 175.510 0.067 0.000 1.341 109 N CA 0.410 53.518 53.050 0.096 0.000 0.873 109 N CB 1.087 39.633 38.487 0.098 0.000 1.137 109 N HN 0.194 nan 8.380 nan 0.000 0.505 110 G N 0.770 109.599 108.800 0.049 0.000 2.283 110 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.280 110 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.280 110 G C -0.063 174.866 174.900 0.048 0.000 1.029 110 G CA 0.542 45.655 45.100 0.022 0.000 0.840 110 G HN 0.613 nan 8.290 nan 0.000 0.505 111 R N -1.279 119.217 120.500 -0.006 0.000 2.549 111 R HA 0.661 5.000 4.340 -0.001 0.000 0.267 111 R C -0.358 175.766 176.300 -0.293 0.000 1.045 111 R CA -0.631 55.413 56.100 -0.094 0.000 1.115 111 R CB 0.467 30.642 30.300 -0.208 0.000 1.121 111 R HN 0.139 nan 8.270 nan 0.000 0.543 112 Y N 0.887 120.810 120.300 -0.627 0.000 2.446 112 Y HA 0.433 4.983 4.550 -0.001 0.000 0.338 112 Y C -0.723 174.653 175.900 -0.873 0.000 1.055 112 Y CA -0.384 57.369 58.100 -0.579 0.000 1.101 112 Y CB 1.449 39.709 38.460 -0.333 0.000 1.221 112 Y HN 0.452 nan 8.280 nan 0.000 0.460 113 Y N -0.558 119.758 120.300 0.028 0.000 2.728 113 Y HA 0.761 5.310 4.550 -0.002 0.000 0.330 113 Y C -0.777 175.165 175.900 0.070 0.000 1.234 113 Y CA -1.938 56.195 58.100 0.055 0.000 1.070 113 Y CB 1.244 39.616 38.460 -0.146 0.000 1.300 113 Y HN 0.539 nan 8.280 nan 0.000 0.467 114 A N 1.447 124.462 122.820 0.324 0.000 2.319 114 A HA 0.678 4.997 4.320 -0.001 0.000 0.310 114 A C -1.060 176.607 177.584 0.139 0.000 1.152 114 A CA -0.653 51.528 52.037 0.240 0.000 0.783 114 A CB 0.654 19.838 19.000 0.307 0.000 1.184 114 A HN 0.734 nan 8.150 nan 0.000 0.474 115 M N 3.302 122.962 119.600 0.100 0.000 2.094 115 M HA 0.197 4.677 4.480 -0.001 0.000 0.348 115 M C -0.046 176.307 176.300 0.088 0.000 1.267 115 M CA -0.107 55.233 55.300 0.066 0.000 1.125 115 M CB 0.611 33.251 32.600 0.067 0.000 1.527 115 M HN 0.611 nan 8.290 nan 0.000 0.447 116 K N 4.161 124.591 120.400 0.050 0.000 2.262 116 K HA 0.412 4.731 4.320 -0.001 0.000 0.282 116 K C -1.461 175.102 176.600 -0.062 0.000 1.066 116 K CA -0.271 56.030 56.287 0.025 0.000 0.901 116 K CB 0.892 33.423 32.500 0.051 0.000 1.089 116 K HN 0.449 nan 8.250 nan 0.000 0.476 117 V N 5.918 125.776 119.914 -0.092 0.000 2.435 117 V HA 0.403 4.523 4.120 -0.001 0.000 0.290 117 V C -0.585 175.384 176.094 -0.208 0.000 1.030 117 V CA -0.934 61.197 62.300 -0.281 0.000 0.881 117 V CB 1.464 33.145 31.823 -0.237 0.000 0.983 117 V HN 0.575 nan 8.190 nan 0.000 0.445 118 L N 5.098 126.116 121.223 -0.343 0.000 2.376 118 L HA 0.518 4.857 4.340 -0.001 0.000 0.275 118 L C 0.019 176.676 176.870 -0.355 0.000 0.987 118 L CA -0.461 54.230 54.840 -0.247 0.000 0.828 118 L CB 1.672 43.561 42.059 -0.283 0.000 1.249 118 L HN 0.351 nan 8.230 nan 0.000 0.409 119 K N 2.736 123.014 120.400 -0.203 0.000 2.383 119 K HA 0.151 4.470 4.320 -0.001 0.000 0.286 119 K C 0.781 177.193 176.600 -0.312 0.000 1.051 119 K CA 0.131 56.302 56.287 -0.194 0.000 0.974 119 K CB 1.022 33.488 32.500 -0.058 0.000 0.968 119 K HN 0.545 nan 8.250 nan 0.000 0.475 120 K N 2.095 122.258 120.400 -0.395 0.000 2.002 120 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 120 K C 1.512 177.869 176.600 -0.405 0.000 1.048 120 K CA 0.959 56.915 56.287 -0.552 0.000 0.930 120 K CB 0.034 32.277 32.500 -0.428 0.000 0.714 120 K HN 0.489 nan 8.250 nan 0.000 0.438 121 E N 1.337 121.466 120.200 -0.117 0.000 2.113 121 E HA -0.250 4.099 4.350 -0.001 0.000 0.210 121 E C 1.865 178.401 176.600 -0.107 0.000 1.040 121 E CA 1.643 58.055 56.400 0.020 0.000 0.847 121 E CB -0.220 29.548 29.700 0.114 0.000 0.755 121 E HN 0.314 nan 8.360 nan 0.000 0.459 122 I N -0.327 120.186 120.570 -0.094 0.000 2.162 122 I HA -0.250 3.919 4.170 -0.001 0.000 0.238 122 I C 2.565 178.607 176.117 -0.125 0.000 1.076 122 I CA 0.704 61.979 61.300 -0.041 0.000 1.353 122 I CB -0.524 37.520 38.000 0.073 0.000 1.063 122 I HN -0.062 nan 8.210 nan 0.000 0.408 123 V N 1.282 121.002 119.914 -0.323 0.000 2.311 123 V HA -0.320 3.799 4.120 -0.001 0.000 0.256 123 V C 2.362 178.294 176.094 -0.271 0.000 1.077 123 V CA 2.299 64.276 62.300 -0.538 0.000 1.067 123 V CB -0.722 30.759 31.823 -0.569 0.000 0.659 123 V HN 0.340 nan 8.190 nan 0.000 0.451 124 V N -1.347 118.413 119.914 -0.256 0.000 2.446 124 V HA -0.056 4.063 4.120 -0.001 0.000 0.244 124 V C 2.492 178.524 176.094 -0.104 0.000 1.039 124 V CA 1.340 63.516 62.300 -0.206 0.000 1.045 124 V CB -0.887 30.692 31.823 -0.407 0.000 0.681 124 V HN 0.328 nan 8.190 nan 0.000 0.459 125 R N 0.899 121.351 120.500 -0.080 0.000 2.103 125 R HA -0.087 4.252 4.340 -0.001 0.000 0.242 125 R C 1.810 178.116 176.300 0.010 0.000 1.142 125 R CA 1.630 57.725 56.100 -0.007 0.000 0.960 125 R CB -0.777 29.533 30.300 0.016 0.000 0.858 125 R HN 0.521 nan 8.270 nan 0.000 0.439 126 L N 0.965 122.199 121.223 0.020 0.000 2.645 126 L HA 0.057 4.396 4.340 -0.001 0.000 0.234 126 L C 0.248 177.138 176.870 0.033 0.000 1.165 126 L CA -0.045 54.830 54.840 0.058 0.000 0.944 126 L CB -0.035 42.123 42.059 0.164 0.000 1.149 126 L HN -0.010 nan 8.230 nan 0.000 0.446 127 K N 0.804 121.202 120.400 -0.002 0.000 3.012 127 K HA -0.232 4.087 4.320 -0.001 0.000 0.259 127 K C 0.519 177.120 176.600 0.001 0.000 0.989 127 K CA 0.625 56.909 56.287 -0.004 0.000 0.728 127 K CB -1.274 31.233 32.500 0.011 0.000 1.260 127 K HN 0.340 nan 8.250 nan 0.000 0.480 128 Q N -0.338 119.446 119.800 -0.028 0.000 2.241 128 Q HA 0.144 4.483 4.340 -0.001 0.000 0.296 128 Q C 0.920 176.903 176.000 -0.029 0.000 0.889 128 Q CA -0.048 55.745 55.803 -0.016 0.000 1.089 128 Q CB 0.748 29.469 28.738 -0.028 0.000 1.195 128 Q HN 0.153 nan 8.270 nan 0.000 0.451 129 V N 0.391 120.289 119.914 -0.026 0.000 2.283 129 V HA -0.236 3.883 4.120 -0.001 0.000 0.243 129 V C 2.191 178.278 176.094 -0.011 0.000 1.039 129 V CA 1.677 63.944 62.300 -0.054 0.000 1.016 129 V CB -0.178 31.541 31.823 -0.173 0.000 0.650 129 V HN 0.430 nan 8.190 nan 0.000 0.449 130 E N 0.492 120.698 120.200 0.009 0.000 2.021 130 E HA -0.357 3.992 4.350 -0.001 0.000 0.200 130 E C 2.135 178.799 176.600 0.107 0.000 1.015 130 E CA 2.239 58.661 56.400 0.037 0.000 0.824 130 E CB -0.875 28.848 29.700 0.039 0.000 0.762 130 E HN 0.807 nan 8.360 nan 0.000 0.454 131 H N 0.979 120.089 119.070 0.066 0.000 2.400 131 H HA -0.140 4.416 4.556 -0.001 0.000 0.295 131 H C 1.916 177.329 175.328 0.142 0.000 1.118 131 H CA 2.647 58.768 56.048 0.122 0.000 1.256 131 H CB 0.031 29.887 29.762 0.156 0.000 1.365 131 H HN 0.113 nan 8.280 nan 0.000 0.502 132 T N -0.551 114.169 114.554 0.276 0.000 2.812 132 T HA -0.087 4.262 4.350 -0.001 0.000 0.264 132 T C 1.728 176.616 174.700 0.314 0.000 1.042 132 T CA 1.346 63.614 62.100 0.280 0.000 1.140 132 T CB -0.224 68.772 68.868 0.213 0.000 0.870 132 T HN 0.481 nan 8.240 nan 0.000 0.445 133 N N 1.288 120.140 118.700 0.253 0.000 2.142 133 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 133 N C 1.454 177.007 175.510 0.071 0.000 1.023 133 N CA 1.090 54.265 53.050 0.208 0.000 0.852 133 N CB -0.203 38.345 38.487 0.101 0.000 0.998 133 N HN 0.229 nan 8.380 nan 0.000 0.424 134 D N 0.515 120.941 120.400 0.044 0.000 2.221 134 D HA -0.146 4.494 4.640 -0.001 0.000 0.204 134 D C 1.561 177.869 176.300 0.014 0.000 0.982 134 D CA 0.803 54.809 54.000 0.010 0.000 0.857 134 D CB -0.119 40.678 40.800 -0.005 0.000 0.934 134 D HN 0.388 nan 8.370 nan 0.000 0.475 135 E N 0.202 120.417 120.200 0.026 0.000 2.072 135 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 135 E C 2.110 178.740 176.600 0.050 0.000 0.982 135 E CA 0.273 56.707 56.400 0.057 0.000 0.803 135 E CB 0.187 29.939 29.700 0.086 0.000 0.755 135 E HN 0.109 nan 8.360 nan 0.000 0.453 136 R N 0.770 121.292 120.500 0.036 0.000 2.083 136 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 136 R C 2.508 178.750 176.300 -0.098 0.000 1.137 136 R CA 0.900 56.957 56.100 -0.071 0.000 0.951 136 R CB -0.326 29.791 30.300 -0.305 0.000 0.851 136 R HN 0.224 nan 8.270 nan 0.000 0.434 137 L N 0.643 121.818 121.223 -0.080 0.000 1.970 137 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 137 L C 2.278 179.118 176.870 -0.049 0.000 1.071 137 L CA 1.820 56.618 54.840 -0.070 0.000 0.751 137 L CB -0.720 41.308 42.059 -0.051 0.000 0.889 137 L HN 0.325 nan 8.230 nan 0.000 0.432 138 M N -0.157 119.438 119.600 -0.010 0.000 2.151 138 M HA -0.303 4.176 4.480 -0.001 0.000 0.256 138 M C 2.417 178.673 176.300 -0.073 0.000 1.072 138 M CA 1.850 57.158 55.300 0.014 0.000 1.090 138 M CB -1.405 31.270 32.600 0.124 0.000 1.294 138 M HN 0.308 nan 8.290 nan 0.000 0.415 139 L N -1.068 120.090 121.223 -0.108 0.000 2.261 139 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 139 L C 2.399 179.183 176.870 -0.143 0.000 1.114 139 L CA 0.761 55.491 54.840 -0.183 0.000 0.777 139 L CB -0.521 41.456 42.059 -0.136 0.000 0.910 139 L HN 0.299 nan 8.230 nan 0.000 0.440 140 S N -0.120 115.518 115.700 -0.103 0.000 2.446 140 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 140 S C 1.546 176.102 174.600 -0.073 0.000 1.016 140 S CA 0.531 58.679 58.200 -0.087 0.000 0.943 140 S CB 0.109 63.260 63.200 -0.081 0.000 0.786 140 S HN 0.546 nan 8.310 nan 0.000 0.508 141 I N -0.188 120.342 120.570 -0.067 0.000 3.914 141 I HA 0.383 4.552 4.170 -0.001 0.000 0.333 141 I C -0.421 175.687 176.117 -0.016 0.000 1.449 141 I CA -0.497 60.775 61.300 -0.047 0.000 1.135 141 I CB 0.734 38.698 38.000 -0.059 0.000 1.073 141 I HN -0.033 nan 8.210 nan 0.000 0.401 142 V N -1.617 118.284 119.914 -0.022 0.000 2.525 142 V HA 0.682 4.802 4.120 -0.001 0.000 0.299 142 V C -0.479 175.652 176.094 0.061 0.000 1.034 142 V CA -0.143 62.206 62.300 0.081 0.000 0.863 142 V CB 1.101 32.937 31.823 0.021 0.000 0.999 142 V HN 0.201 nan 8.190 nan 0.000 0.423 143 T N 4.432 119.096 114.554 0.182 0.000 2.881 143 T HA 0.707 5.056 4.350 -0.001 0.000 0.291 143 T C -1.113 173.461 174.700 -0.209 0.000 0.990 143 T CA -0.207 61.872 62.100 -0.035 0.000 0.976 143 T CB 0.843 69.669 68.868 -0.070 0.000 0.970 143 T HN 1.108 nan 8.240 nan 0.000 0.438 144 H N 2.330 121.203 119.070 -0.329 0.000 3.079 144 H HA 0.366 4.921 4.556 -0.002 0.000 0.356 144 H C -2.340 172.777 175.328 -0.352 0.000 1.221 144 H CA -1.432 54.334 56.048 -0.471 0.000 1.185 144 H CB 2.111 31.585 29.762 -0.480 0.000 1.882 144 H HN 0.234 nan 8.280 nan 0.000 0.543 145 P HA -0.148 nan 4.420 nan 0.000 0.216 145 P C 0.445 177.524 177.300 -0.367 0.000 1.153 145 P CA 1.333 64.019 63.100 -0.690 0.000 0.858 145 P CB 0.127 31.131 31.700 -1.160 0.000 0.789 146 F N -1.886 118.201 119.950 0.228 0.000 2.765 146 F HA 0.225 4.751 4.527 -0.002 0.000 0.302 146 F C 1.142 177.033 175.800 0.152 0.000 1.111 146 F CA -0.524 57.596 58.000 0.200 0.000 1.359 146 F CB -0.701 38.414 39.000 0.192 0.000 1.097 146 F HN -0.127 nan 8.300 nan 0.000 0.577 147 I N 0.592 121.324 120.570 0.271 0.000 2.378 147 I HA 0.224 4.394 4.170 -0.001 0.000 0.291 147 I C 0.248 176.405 176.117 0.067 0.000 0.992 147 I CA -0.945 60.466 61.300 0.185 0.000 1.154 147 I CB 1.976 40.057 38.000 0.135 0.000 1.315 147 I HN -0.132 nan 8.210 nan 0.000 0.448 148 I N 5.957 126.575 120.570 0.080 0.000 3.003 148 I HA -0.043 4.126 4.170 -0.001 0.000 0.294 148 I C 0.354 176.414 176.117 -0.095 0.000 1.237 148 I CA 0.416 61.739 61.300 0.038 0.000 1.417 148 I CB 0.357 38.415 38.000 0.096 0.000 1.340 148 I HN 0.631 nan 8.210 nan 0.000 0.594 149 R N 7.217 127.648 120.500 -0.116 0.000 2.637 149 R HA 0.545 4.884 4.340 -0.001 0.000 0.291 149 R C -1.032 175.065 176.300 -0.338 0.000 0.963 149 R CA -0.740 55.163 56.100 -0.328 0.000 0.901 149 R CB 1.424 31.369 30.300 -0.591 0.000 1.160 149 R HN 0.716 nan 8.270 nan 0.000 0.457 150 M N 5.113 124.492 119.600 -0.368 0.000 2.043 150 M HA 0.271 4.750 4.480 -0.001 0.000 0.322 150 M C -1.040 175.123 176.300 -0.228 0.000 0.962 150 M CA -0.491 54.695 55.300 -0.189 0.000 0.927 150 M CB 0.885 33.439 32.600 -0.076 0.000 1.466 150 M HN 0.807 nan 8.290 nan 0.000 0.412 151 W N 3.835 125.138 121.300 0.006 0.000 2.937 151 W HA 0.443 5.103 4.660 -0.000 0.000 0.245 151 W C 1.035 177.653 176.519 0.165 0.000 1.306 151 W CA 0.742 58.125 57.345 0.064 0.000 1.470 151 W CB -0.084 29.368 29.460 -0.013 0.000 1.132 151 W HN 0.842 nan 8.180 nan 0.000 0.675 152 G N -0.783 108.187 108.800 0.283 0.000 2.352 152 G HA2 0.365 4.324 3.960 -0.001 0.000 0.302 152 G HA3 0.365 4.324 3.960 -0.001 0.000 0.302 152 G C -0.668 174.394 174.900 0.270 0.000 1.370 152 G CA -0.443 44.843 45.100 0.311 0.000 0.918 152 G HN 0.038 nan 8.290 nan 0.000 0.610 153 T N -2.521 112.226 114.554 0.321 0.000 2.645 153 T HA 1.033 5.383 4.350 -0.001 0.000 0.273 153 T C -0.543 174.489 174.700 0.552 0.000 0.960 153 T CA 0.031 62.324 62.100 0.321 0.000 1.051 153 T CB 2.137 71.180 68.868 0.291 0.000 1.366 153 T HN 2.431 nan 8.240 nan 0.000 0.536 154 F N -1.826 118.345 119.950 0.368 0.000 2.945 154 F HA 0.510 5.036 4.527 -0.001 0.000 0.336 154 F C -2.170 173.902 175.800 0.453 0.000 1.122 154 F CA -1.100 57.104 58.000 0.340 0.000 0.880 154 F CB 0.352 39.504 39.000 0.253 0.000 1.477 154 F HN 1.003 nan 8.300 nan 0.000 0.454 155 Q N 0.643 120.792 119.800 0.581 0.000 2.435 155 Q HA 0.663 5.002 4.340 -0.001 0.000 0.282 155 Q C -2.173 174.098 176.000 0.451 0.000 1.020 155 Q CA -0.910 55.156 55.803 0.439 0.000 0.820 155 Q CB 3.245 32.103 28.738 0.200 0.000 1.436 155 Q HN 0.742 nan 8.270 nan 0.000 0.395 156 D N 0.866 121.522 120.400 0.426 0.000 2.589 156 D HA 0.487 5.126 4.640 -0.001 0.000 0.268 156 D C 0.503 176.918 176.300 0.191 0.000 1.182 156 D CA -0.279 53.914 54.000 0.321 0.000 1.087 156 D CB 0.092 41.118 40.800 0.376 0.000 1.186 156 D HN 0.589 nan 8.370 nan 0.000 0.620 157 A N -1.489 121.423 122.820 0.153 0.000 2.209 157 A HA -0.054 4.266 4.320 -0.001 0.000 0.212 157 A C 1.493 179.123 177.584 0.077 0.000 1.158 157 A CA 1.061 53.160 52.037 0.103 0.000 0.742 157 A CB -0.577 18.473 19.000 0.084 0.000 0.790 157 A HN 0.500 nan 8.150 nan 0.000 0.472 158 Q N -1.473 118.368 119.800 0.068 0.000 2.089 158 Q HA 0.109 4.448 4.340 -0.001 0.000 0.227 158 Q C -0.539 175.410 176.000 -0.085 0.000 0.774 158 Q CA -0.012 55.806 55.803 0.025 0.000 0.960 158 Q CB 0.819 29.589 28.738 0.053 0.000 1.179 158 Q HN 0.838 nan 8.270 nan 0.000 0.460 159 Q N 0.667 120.363 119.800 -0.173 0.000 2.578 159 Q HA 0.414 4.754 4.340 -0.001 0.000 0.284 159 Q C -0.959 174.657 176.000 -0.638 0.000 0.960 159 Q CA -0.783 54.764 55.803 -0.428 0.000 0.809 159 Q CB 1.508 30.003 28.738 -0.406 0.000 1.462 159 Q HN 0.181 nan 8.270 nan 0.000 0.392 160 I N -1.961 118.131 120.570 -0.796 0.000 2.664 160 I HA 0.737 4.906 4.170 -0.001 0.000 0.308 160 I C -1.101 174.438 176.117 -0.963 0.000 0.984 160 I CA -1.047 59.808 61.300 -0.741 0.000 1.213 160 I CB 0.882 38.355 38.000 -0.877 0.000 1.379 160 I HN 0.445 nan 8.210 nan 0.000 0.501 161 F N 3.431 123.103 119.950 -0.464 0.000 2.520 161 F HA 0.624 5.150 4.527 -0.001 0.000 0.322 161 F C -0.105 175.485 175.800 -0.350 0.000 1.103 161 F CA -0.658 56.982 58.000 -0.600 0.000 0.926 161 F CB 2.095 40.272 39.000 -1.372 0.000 1.154 161 F HN 0.282 nan 8.300 nan 0.000 0.453 162 M N 5.062 124.636 119.600 -0.044 0.000 2.053 162 M HA 0.397 4.876 4.480 -0.001 0.000 0.297 162 M C -1.248 175.071 176.300 0.031 0.000 0.921 162 M CA -0.549 54.781 55.300 0.050 0.000 0.918 162 M CB 1.462 34.123 32.600 0.102 0.000 1.499 162 M HN 0.299 nan 8.290 nan 0.000 0.422 163 I N 4.957 125.537 120.570 0.017 0.000 2.452 163 I HA 0.377 4.546 4.170 -0.001 0.000 0.287 163 I C 0.040 176.235 176.117 0.131 0.000 1.079 163 I CA 0.545 61.810 61.300 -0.058 0.000 1.387 163 I CB 0.039 37.873 38.000 -0.276 0.000 1.404 163 I HN 0.789 nan 8.210 nan 0.000 0.522 164 M N 3.456 123.193 119.600 0.228 0.000 2.618 164 M HA 0.361 4.840 4.480 -0.001 0.000 0.281 164 M C -0.722 175.908 176.300 0.550 0.000 1.267 164 M CA -1.038 54.475 55.300 0.354 0.000 0.845 164 M CB 1.886 34.613 32.600 0.212 0.000 1.732 164 M HN 0.269 nan 8.290 nan 0.000 0.461 165 D N 1.395 122.131 120.400 0.560 0.000 2.548 165 D HA -0.024 4.615 4.640 -0.001 0.000 0.231 165 D C -1.075 175.480 176.300 0.424 0.000 1.142 165 D CA 0.947 55.290 54.000 0.572 0.000 0.866 165 D CB 0.355 41.377 40.800 0.370 0.000 1.190 165 D HN 0.344 nan 8.370 nan 0.000 0.469 166 Y N 3.630 124.090 120.300 0.266 0.000 2.434 166 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 166 Y C -0.797 175.192 175.900 0.149 0.000 0.965 166 Y CA -1.013 57.195 58.100 0.181 0.000 1.205 166 Y CB 0.154 38.700 38.460 0.144 0.000 1.121 166 Y HN 0.126 nan 8.280 nan 0.000 0.507 167 I N 6.841 127.162 120.570 -0.416 0.000 2.297 167 I HA 0.139 4.308 4.170 -0.001 0.000 0.291 167 I C 1.169 176.943 176.117 -0.572 0.000 1.033 167 I CA -0.267 60.826 61.300 -0.345 0.000 1.253 167 I CB 1.313 39.263 38.000 -0.083 0.000 1.396 167 I HN 0.697 nan 8.210 nan 0.000 0.476 168 E N 4.704 124.622 120.200 -0.470 0.000 2.110 168 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 168 E C 1.731 178.274 176.600 -0.096 0.000 0.988 168 E CA 1.382 57.610 56.400 -0.286 0.000 0.804 168 E CB 0.291 29.933 29.700 -0.095 0.000 0.745 168 E HN 0.843 nan 8.360 nan 0.000 0.458 169 G N -0.193 108.583 108.800 -0.039 0.000 3.126 169 G HA2 0.358 4.318 3.960 -0.001 0.000 0.224 169 G HA3 0.358 4.318 3.960 -0.001 0.000 0.224 169 G C 0.635 175.577 174.900 0.070 0.000 1.142 169 G CA 0.432 45.563 45.100 0.051 0.000 0.759 169 G HN 0.511 nan 8.290 nan 0.000 0.550 170 G N 0.123 108.946 108.800 0.039 0.000 2.483 170 G HA2 0.116 4.076 3.960 -0.001 0.000 0.521 170 G HA3 0.116 4.076 3.960 -0.001 0.000 0.521 170 G C -0.926 174.001 174.900 0.046 0.000 1.278 170 G CA -0.439 44.690 45.100 0.049 0.000 0.965 170 G HN 0.595 nan 8.290 nan 0.000 0.504 171 E N -0.496 119.734 120.200 0.050 0.000 2.199 171 E HA 0.667 5.017 4.350 -0.001 0.000 0.269 171 E C 1.221 177.849 176.600 0.047 0.000 0.899 171 E CA -1.041 55.391 56.400 0.054 0.000 0.772 171 E CB 2.448 32.197 29.700 0.082 0.000 1.155 171 E HN 0.451 nan 8.360 nan 0.000 0.408 172 L N 1.410 122.641 121.223 0.013 0.000 2.270 172 L HA -0.191 4.148 4.340 -0.001 0.000 0.217 172 L C 1.524 178.430 176.870 0.060 0.000 1.107 172 L CA 1.130 55.961 54.840 -0.015 0.000 0.772 172 L CB -0.203 41.800 42.059 -0.093 0.000 0.902 172 L HN 0.675 nan 8.230 nan 0.000 0.439 173 F N 0.041 119.947 119.950 -0.073 0.000 2.084 173 F HA -0.220 4.306 4.527 -0.002 0.000 0.296 173 F C 2.663 178.430 175.800 -0.055 0.000 1.111 173 F CA 1.844 59.804 58.000 -0.068 0.000 1.224 173 F CB -0.518 38.459 39.000 -0.037 0.000 0.991 173 F HN -0.082 nan 8.300 nan 0.000 0.471 174 S N 0.777 116.416 115.700 -0.101 0.000 2.423 174 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 174 S C 2.189 176.702 174.600 -0.144 0.000 1.014 174 S CA 0.736 58.816 58.200 -0.200 0.000 0.965 174 S CB -0.510 62.653 63.200 -0.061 0.000 0.785 174 S HN 0.395 nan 8.310 nan 0.000 0.495 175 L N 0.838 122.018 121.223 -0.073 0.000 2.056 175 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 175 L C 2.145 179.013 176.870 -0.003 0.000 1.078 175 L CA 1.392 56.213 54.840 -0.031 0.000 0.749 175 L CB -0.519 41.538 42.059 -0.003 0.000 0.901 175 L HN 0.322 nan 8.230 nan 0.000 0.433 176 L N 0.307 121.458 121.223 -0.120 0.000 1.976 176 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 176 L C 2.838 179.571 176.870 -0.228 0.000 1.071 176 L CA 1.638 56.301 54.840 -0.295 0.000 0.746 176 L CB -0.767 41.029 42.059 -0.438 0.000 0.890 176 L HN 0.154 nan 8.230 nan 0.000 0.432 177 R N 0.549 120.841 120.500 -0.346 0.000 2.103 177 R HA -0.222 4.117 4.340 -0.001 0.000 0.242 177 R C 2.188 178.392 176.300 -0.161 0.000 1.142 177 R CA 1.855 57.772 56.100 -0.304 0.000 0.960 177 R CB -0.880 29.134 30.300 -0.477 0.000 0.858 177 R HN 0.626 nan 8.270 nan 0.000 0.439 178 K N 0.822 121.145 120.400 -0.127 0.000 2.362 178 K HA -0.048 4.272 4.320 -0.001 0.000 0.200 178 K C 0.275 176.863 176.600 -0.020 0.000 1.046 178 K CA 1.460 57.711 56.287 -0.059 0.000 0.952 178 K CB 0.119 32.598 32.500 -0.035 0.000 0.753 178 K HN 0.068 nan 8.250 nan 0.000 0.466 179 S N 0.163 115.859 115.700 -0.005 0.000 2.204 179 S HA 0.194 4.663 4.470 -0.001 0.000 0.147 179 S C 0.307 174.928 174.600 0.034 0.000 1.711 179 S CA -0.969 57.254 58.200 0.038 0.000 1.274 179 S CB 0.934 64.193 63.200 0.098 0.000 1.257 179 S HN 0.326 nan 8.310 nan 0.000 0.404 180 Q N 1.474 121.268 119.800 -0.010 0.000 2.528 180 Q HA -0.345 3.994 4.340 -0.001 0.000 0.231 180 Q C 0.573 176.563 176.000 -0.017 0.000 1.151 180 Q CA 2.673 58.466 55.803 -0.017 0.000 1.015 180 Q CB -0.468 28.265 28.738 -0.007 0.000 1.005 180 Q HN 0.982 nan 8.270 nan 0.000 0.544 181 R N -2.081 118.434 120.500 0.025 0.000 2.774 181 R HA 0.582 4.921 4.340 -0.001 0.000 0.272 181 R C -1.097 175.348 176.300 0.242 0.000 1.000 181 R CA -0.858 55.276 56.100 0.056 0.000 0.906 181 R CB 0.792 31.129 30.300 0.061 0.000 1.227 181 R HN -0.150 nan 8.270 nan 0.000 0.468 182 F N 0.611 120.595 119.950 0.057 0.000 2.399 182 F HA 0.573 5.098 4.527 -0.003 0.000 0.328 182 F C -2.027 173.813 175.800 0.066 0.000 1.084 182 F CA -2.904 55.138 58.000 0.070 0.000 1.053 182 F CB 1.327 40.403 39.000 0.126 0.000 1.209 182 F HN 0.377 nan 8.300 nan 0.000 0.502 183 P HA 0.337 nan 4.420 nan 0.000 0.296 183 P C 0.246 177.600 177.300 0.091 0.000 1.301 183 P CA -0.461 62.704 63.100 0.109 0.000 0.862 183 P CB 1.097 32.812 31.700 0.025 0.000 1.046 184 N N 4.003 122.768 118.700 0.109 0.000 2.247 184 N HA -0.258 4.481 4.740 -0.001 0.000 0.187 184 N C -0.805 174.685 175.510 -0.032 0.000 0.885 184 N CA 2.887 56.004 53.050 0.110 0.000 0.910 184 N CB -1.015 37.522 38.487 0.083 0.000 1.055 184 N HN 0.410 nan 8.380 nan 0.000 0.813 185 P HA -0.051 nan 4.420 nan 0.000 0.216 185 P C 1.598 178.789 177.300 -0.183 0.000 1.153 185 P CA 1.011 63.994 63.100 -0.195 0.000 0.844 185 P CB -0.060 31.532 31.700 -0.179 0.000 0.787 186 V N 1.100 120.900 119.914 -0.191 0.000 2.255 186 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 186 V C 2.831 178.819 176.094 -0.177 0.000 1.051 186 V CA 2.551 64.650 62.300 -0.334 0.000 1.018 186 V CB -1.734 29.817 31.823 -0.453 0.000 0.641 186 V HN 0.107 nan 8.190 nan 0.000 0.445 187 A N -0.369 122.522 122.820 0.117 0.000 1.908 187 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 187 A C 2.329 180.100 177.584 0.313 0.000 1.181 187 A CA 2.439 54.721 52.037 0.408 0.000 0.627 187 A CB -0.587 18.678 19.000 0.442 0.000 0.818 187 A HN 0.568 nan 8.150 nan 0.000 0.445 188 K N -1.646 118.768 120.400 0.023 0.000 2.063 188 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 188 K C 1.794 178.417 176.600 0.039 0.000 1.048 188 K CA 1.762 57.868 56.287 -0.302 0.000 0.928 188 K CB -0.357 31.679 32.500 -0.773 0.000 0.713 188 K HN 0.385 nan 8.250 nan 0.000 0.442 189 F N 0.893 120.728 119.950 -0.192 0.000 2.026 189 F HA -0.250 4.275 4.527 -0.002 0.000 0.296 189 F C 1.761 177.536 175.800 -0.042 0.000 1.133 189 F CA 1.610 59.485 58.000 -0.208 0.000 1.188 189 F CB -0.739 37.997 39.000 -0.440 0.000 0.968 189 F HN 0.039 nan 8.300 nan 0.000 0.476 190 Y N 0.644 120.987 120.300 0.071 0.000 2.151 190 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 190 Y C 2.689 178.638 175.900 0.083 0.000 1.166 190 Y CA 1.022 59.126 58.100 0.007 0.000 1.163 190 Y CB -1.750 36.832 38.460 0.203 0.000 0.974 190 Y HN 0.195 nan 8.280 nan 0.000 0.511 191 A N -0.006 123.079 122.820 0.441 0.000 1.902 191 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 191 A C 2.531 180.462 177.584 0.578 0.000 1.181 191 A CA 1.999 54.413 52.037 0.628 0.000 0.623 191 A CB -1.244 18.244 19.000 0.812 0.000 0.818 191 A HN 0.402 nan 8.150 nan 0.000 0.443 192 A N -0.109 122.935 122.820 0.373 0.000 1.902 192 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 192 A C 1.949 179.578 177.584 0.075 0.000 1.181 192 A CA 1.623 53.771 52.037 0.185 0.000 0.623 192 A CB -0.481 18.492 19.000 -0.045 0.000 0.818 192 A HN 0.625 nan 8.150 nan 0.000 0.443 193 E N -0.283 119.786 120.200 -0.217 0.000 2.107 193 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 193 E C 2.017 178.481 176.600 -0.226 0.000 0.982 193 E CA 1.218 57.326 56.400 -0.486 0.000 0.809 193 E CB -0.333 28.745 29.700 -1.037 0.000 0.756 193 E HN 0.414 nan 8.360 nan 0.000 0.459 194 V N 1.365 121.242 119.914 -0.063 0.000 2.515 194 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 194 V C 2.547 178.577 176.094 -0.107 0.000 1.058 194 V CA 1.411 63.700 62.300 -0.019 0.000 1.064 194 V CB -0.446 31.482 31.823 0.175 0.000 0.675 194 V HN 0.465 nan 8.190 nan 0.000 0.461 195 C N -0.259 119.007 119.300 -0.057 0.000 2.432 195 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 195 C C 2.609 177.515 174.990 -0.141 0.000 1.249 195 C CA 1.063 59.956 59.018 -0.209 0.000 1.725 195 C CB -1.036 26.602 27.740 -0.169 0.000 2.028 195 C HN 0.559 nan 8.230 nan 0.000 0.477 196 L N 1.068 122.289 121.223 -0.003 0.000 2.012 196 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 196 L C 3.015 179.841 176.870 -0.074 0.000 1.073 196 L CA 1.868 56.758 54.840 0.083 0.000 0.748 196 L CB -0.837 41.441 42.059 0.365 0.000 0.891 196 L HN 0.455 nan 8.230 nan 0.000 0.431 197 A N -0.190 122.528 122.820 -0.171 0.000 1.930 197 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 197 A C 2.245 179.673 177.584 -0.259 0.000 1.175 197 A CA 1.189 52.971 52.037 -0.424 0.000 0.627 197 A CB -0.593 18.284 19.000 -0.204 0.000 0.815 197 A HN 0.352 nan 8.150 nan 0.000 0.443 198 L N -0.735 120.287 121.223 -0.335 0.000 2.083 198 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 198 L C 2.651 179.230 176.870 -0.484 0.000 1.083 198 L CA 1.761 56.254 54.840 -0.579 0.000 0.752 198 L CB -0.497 40.989 42.059 -0.955 0.000 0.899 198 L HN 0.632 nan 8.230 nan 0.000 0.433 199 E N -0.226 119.848 120.200 -0.210 0.000 2.070 199 E HA -0.308 4.042 4.350 -0.001 0.000 0.197 199 E C 2.154 178.791 176.600 0.061 0.000 1.004 199 E CA 1.702 58.086 56.400 -0.027 0.000 0.805 199 E CB -0.211 29.481 29.700 -0.013 0.000 0.744 199 E HN 0.403 nan 8.360 nan 0.000 0.451 200 Y N 1.368 121.614 120.300 -0.090 0.000 2.062 200 Y HA -0.247 4.301 4.550 -0.003 0.000 0.272 200 Y C 2.171 178.090 175.900 0.033 0.000 1.117 200 Y CA 2.051 60.142 58.100 -0.015 0.000 1.095 200 Y CB -0.794 37.620 38.460 -0.077 0.000 0.985 200 Y HN 0.021 nan 8.280 nan 0.000 0.479 201 L N -0.344 120.848 121.223 -0.052 0.000 2.034 201 L HA -0.408 3.931 4.340 -0.001 0.000 0.217 201 L C 2.557 179.470 176.870 0.072 0.000 1.077 201 L CA 2.204 57.022 54.840 -0.036 0.000 0.769 201 L CB -1.079 41.047 42.059 0.113 0.000 0.890 201 L HN 0.476 nan 8.230 nan 0.000 0.435 202 H N -0.933 118.107 119.070 -0.049 0.000 2.387 202 H HA -0.126 4.428 4.556 -0.003 0.000 0.299 202 H C 2.453 177.776 175.328 -0.008 0.000 1.090 202 H CA 1.129 57.170 56.048 -0.012 0.000 1.332 202 H CB 0.076 29.867 29.762 0.049 0.000 1.386 202 H HN 0.446 nan 8.280 nan 0.000 0.516 203 S N 0.838 116.601 115.700 0.105 0.000 2.595 203 S HA -0.048 4.421 4.470 -0.001 0.000 0.235 203 S C 1.107 175.712 174.600 0.007 0.000 0.974 203 S CA 0.620 58.851 58.200 0.052 0.000 0.942 203 S CB -0.041 63.191 63.200 0.053 0.000 0.766 203 S HN 0.406 nan 8.310 nan 0.000 0.536 204 K N 0.414 120.808 120.400 -0.010 0.000 2.536 204 K HA 0.188 4.508 4.320 -0.001 0.000 0.203 204 K C -0.866 175.816 176.600 0.138 0.000 1.063 204 K CA -0.030 56.269 56.287 0.020 0.000 1.063 204 K CB 0.479 32.922 32.500 -0.096 0.000 0.843 204 K HN 0.057 nan 8.250 nan 0.000 0.521 205 D N 1.431 121.867 120.400 0.059 0.000 2.772 205 D HA -0.181 4.458 4.640 -0.001 0.000 0.233 205 D C -0.631 175.662 176.300 -0.012 0.000 1.143 205 D CA 1.049 55.024 54.000 -0.042 0.000 0.700 205 D CB -1.205 39.494 40.800 -0.169 0.000 1.076 205 D HN 0.393 nan 8.370 nan 0.000 0.430 206 I N 1.198 121.811 120.570 0.071 0.000 2.362 206 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 206 I C 0.781 176.967 176.117 0.115 0.000 0.994 206 I CA -1.053 60.316 61.300 0.116 0.000 1.158 206 I CB 1.524 39.614 38.000 0.150 0.000 1.315 206 I HN 0.025 nan 8.210 nan 0.000 0.451 207 I N 4.158 124.771 120.570 0.071 0.000 2.377 207 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 207 I C 0.260 176.451 176.117 0.123 0.000 0.987 207 I CA -0.349 61.010 61.300 0.098 0.000 1.185 207 I CB 1.620 39.627 38.000 0.012 0.000 1.341 207 I HN 0.593 nan 8.210 nan 0.000 0.455 208 Y N 7.097 127.385 120.300 -0.020 0.000 2.049 208 Y HA -0.198 4.352 4.550 0.000 0.000 0.277 208 Y C 1.785 177.650 175.900 -0.059 0.000 1.143 208 Y CA 2.623 60.640 58.100 -0.138 0.000 1.115 208 Y CB 0.057 38.381 38.460 -0.228 0.000 0.975 208 Y HN 0.798 nan 8.280 nan 0.000 0.487 209 R N -1.176 119.356 120.500 0.054 0.000 3.785 209 R HA -0.236 4.103 4.340 -0.001 0.000 0.476 209 R C -0.452 175.849 176.300 0.002 0.000 0.905 209 R CA 1.195 57.301 56.100 0.011 0.000 1.412 209 R CB -2.047 28.269 30.300 0.027 0.000 2.077 209 R HN 0.439 nan 8.270 nan 0.000 0.504 210 D N 0.467 120.777 120.400 -0.151 0.000 2.997 210 D HA 0.224 4.863 4.640 -0.001 0.000 0.362 210 D C -0.666 175.711 176.300 0.129 0.000 1.298 210 D CA -0.208 53.738 54.000 -0.090 0.000 0.756 210 D CB 0.375 40.956 40.800 -0.365 0.000 1.216 210 D HN 0.071 nan 8.370 nan 0.000 0.496 211 L N 1.946 123.297 121.223 0.212 0.000 2.407 211 L HA 0.304 4.643 4.340 -0.001 0.000 0.282 211 L C -0.003 176.722 176.870 -0.242 0.000 1.110 211 L CA 0.568 55.462 54.840 0.089 0.000 0.863 211 L CB 0.127 42.252 42.059 0.109 0.000 1.207 211 L HN 0.038 nan 8.230 nan 0.000 0.454 212 K N 4.593 124.770 120.400 -0.373 0.000 2.480 212 K HA 0.416 4.736 4.320 -0.001 0.000 0.258 212 K C -2.126 174.251 176.600 -0.372 0.000 0.990 212 K CA -1.618 54.193 56.287 -0.793 0.000 0.857 212 K CB 1.763 33.826 32.500 -0.729 0.000 1.384 212 K HN 0.064 nan 8.250 nan 0.000 0.446 213 P HA -0.036 nan 4.420 nan 0.000 0.225 213 P C 0.291 177.551 177.300 -0.067 0.000 1.156 213 P CA 0.964 64.018 63.100 -0.078 0.000 0.787 213 P CB 0.333 32.086 31.700 0.089 0.000 0.802 214 E N -0.453 119.628 120.200 -0.198 0.000 2.204 214 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 214 E C 1.167 177.728 176.600 -0.064 0.000 0.990 214 E CA 0.882 57.206 56.400 -0.126 0.000 0.821 214 E CB -0.497 29.054 29.700 -0.248 0.000 0.750 214 E HN 0.223 nan 8.360 nan 0.000 0.477 215 N N -0.088 118.564 118.700 -0.081 0.000 2.336 215 N HA 0.106 4.846 4.740 -0.001 0.000 0.189 215 N C -0.404 175.110 175.510 0.006 0.000 1.113 215 N CA 0.291 53.332 53.050 -0.015 0.000 0.858 215 N CB 0.556 39.057 38.487 0.023 0.000 0.970 215 N HN 0.140 nan 8.380 nan 0.000 0.471 216 I N 1.571 122.129 120.570 -0.019 0.000 2.312 216 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 216 I C -0.452 175.669 176.117 0.005 0.000 1.008 216 I CA -0.618 60.673 61.300 -0.014 0.000 1.226 216 I CB 0.858 38.827 38.000 -0.052 0.000 1.371 216 I HN -0.282 nan 8.210 nan 0.000 0.468 217 L N 7.033 128.279 121.223 0.039 0.000 2.344 217 L HA 0.555 4.894 4.340 -0.001 0.000 0.272 217 L C -0.546 176.364 176.870 0.067 0.000 1.035 217 L CA -0.512 54.357 54.840 0.049 0.000 0.807 217 L CB 1.458 43.553 42.059 0.060 0.000 1.237 217 L HN 0.400 nan 8.230 nan 0.000 0.442 218 L N 1.815 123.082 121.223 0.073 0.000 2.322 218 L HA 0.441 4.781 4.340 -0.001 0.000 0.281 218 L C -0.699 176.243 176.870 0.120 0.000 1.014 218 L CA -0.585 54.330 54.840 0.125 0.000 0.815 218 L CB 1.549 43.693 42.059 0.142 0.000 1.247 218 L HN 0.591 nan 8.230 nan 0.000 0.421 219 D N 2.339 122.832 120.400 0.155 0.000 2.229 219 D HA 0.178 4.818 4.640 -0.001 0.000 0.249 219 D C 0.846 177.212 176.300 0.111 0.000 1.027 219 D CA -0.789 53.279 54.000 0.114 0.000 0.923 219 D CB 1.084 41.973 40.800 0.148 0.000 1.174 219 D HN 0.567 nan 8.370 nan 0.000 0.443 220 K N 2.249 122.686 120.400 0.063 0.000 2.127 220 K HA -0.397 3.922 4.320 -0.001 0.000 0.222 220 K C 1.043 177.667 176.600 0.040 0.000 1.034 220 K CA 2.406 58.719 56.287 0.043 0.000 0.955 220 K CB -1.194 31.323 32.500 0.029 0.000 0.786 220 K HN 0.708 nan 8.250 nan 0.000 0.465 221 N N 0.666 119.403 118.700 0.063 0.000 2.575 221 N HA 0.013 4.752 4.740 -0.001 0.000 0.192 221 N C 1.001 176.491 175.510 -0.033 0.000 1.200 221 N CA 0.385 53.448 53.050 0.022 0.000 0.897 221 N CB 0.343 38.873 38.487 0.071 0.000 0.990 221 N HN 0.607 nan 8.380 nan 0.000 0.449 222 G N 0.363 109.200 108.800 0.061 0.000 2.176 222 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 222 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 222 G C 0.010 175.045 174.900 0.225 0.000 0.979 222 G CA -0.035 45.141 45.100 0.127 0.000 0.641 222 G HN 0.512 nan 8.290 nan 0.000 0.530 223 H N -0.565 118.700 119.070 0.325 0.000 2.581 223 H HA 0.583 5.138 4.556 -0.002 0.000 0.369 223 H C 0.472 175.966 175.328 0.276 0.000 1.351 223 H CA -0.064 56.203 56.048 0.364 0.000 1.434 223 H CB 0.769 30.787 29.762 0.426 0.000 1.558 223 H HN 0.137 nan 8.280 nan 0.000 0.608 224 I N 0.660 121.430 120.570 0.334 0.000 2.566 224 I HA 0.180 4.349 4.170 -0.001 0.000 0.303 224 I C -0.116 176.167 176.117 0.277 0.000 0.983 224 I CA -0.320 61.088 61.300 0.180 0.000 1.235 224 I CB 0.984 38.962 38.000 -0.036 0.000 1.386 224 I HN 0.355 nan 8.210 nan 0.000 0.494 225 K N 5.100 125.615 120.400 0.191 0.000 2.687 225 K HA 0.514 4.833 4.320 -0.001 0.000 0.249 225 K C -1.217 175.476 176.600 0.155 0.000 0.994 225 K CA -0.157 56.253 56.287 0.205 0.000 0.913 225 K CB 0.822 33.430 32.500 0.181 0.000 1.202 225 K HN 0.421 nan 8.250 nan 0.000 0.460 226 I N 2.342 123.013 120.570 0.168 0.000 2.556 226 I HA 0.126 4.296 4.170 -0.001 0.000 0.284 226 I C 0.636 176.944 176.117 0.320 0.000 1.114 226 I CA 0.352 61.729 61.300 0.128 0.000 1.418 226 I CB 1.408 39.406 38.000 -0.003 0.000 1.394 226 I HN 0.517 nan 8.210 nan 0.000 0.552 227 T N 3.984 118.704 114.554 0.277 0.000 2.858 227 T HA 0.198 4.547 4.350 -0.001 0.000 0.285 227 T C -0.797 174.121 174.700 0.363 0.000 1.052 227 T CA -0.353 61.959 62.100 0.354 0.000 1.009 227 T CB 1.041 70.028 68.868 0.197 0.000 1.241 227 T HN 0.774 nan 8.240 nan 0.000 0.542 228 D N 0.803 121.404 120.400 0.336 0.000 4.201 228 D HA -0.155 4.484 4.640 -0.001 0.000 0.238 228 D C -0.919 175.450 176.300 0.115 0.000 1.070 228 D CA 0.352 54.464 54.000 0.187 0.000 1.208 228 D CB -0.672 40.134 40.800 0.010 0.000 0.825 228 D HN 0.421 nan 8.370 nan 0.000 0.404 229 F N 1.230 121.183 119.950 0.004 0.000 2.819 229 F HA 0.323 4.849 4.527 -0.002 0.000 0.294 229 F C 2.044 177.781 175.800 -0.105 0.000 1.166 229 F CA 0.143 58.121 58.000 -0.037 0.000 1.374 229 F CB 0.658 39.695 39.000 0.063 0.000 0.956 229 F HN 0.354 nan 8.300 nan 0.000 0.509 230 G N -0.416 108.334 108.800 -0.084 0.000 2.443 230 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 230 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 230 G C 1.270 176.217 174.900 0.079 0.000 1.131 230 G CA 0.677 45.666 45.100 -0.186 0.000 0.775 230 G HN 0.253 nan 8.290 nan 0.000 0.547 231 F N 0.974 120.795 119.950 -0.214 0.000 2.678 231 F HA 0.546 5.072 4.527 -0.002 0.000 0.305 231 F C 1.481 177.170 175.800 -0.185 0.000 1.090 231 F CA -1.344 56.548 58.000 -0.179 0.000 1.272 231 F CB -0.433 38.457 39.000 -0.184 0.000 1.060 231 F HN 0.105 nan 8.300 nan 0.000 0.576 232 A N 1.501 124.306 122.820 -0.024 0.000 2.488 232 A HA 0.372 4.691 4.320 -0.001 0.000 0.249 232 A C 0.359 177.986 177.584 0.071 0.000 1.083 232 A CA 0.048 52.091 52.037 0.011 0.000 0.768 232 A CB 0.197 19.262 19.000 0.109 0.000 1.017 232 A HN 0.268 nan 8.150 nan 0.000 0.496 233 K N 1.333 121.771 120.400 0.063 0.000 2.435 233 K HA 0.379 4.698 4.320 -0.001 0.000 0.251 233 K C -1.652 174.997 176.600 0.082 0.000 0.954 233 K CA -0.731 55.592 56.287 0.061 0.000 0.820 233 K CB 1.517 34.020 32.500 0.005 0.000 1.292 233 K HN 0.655 nan 8.250 nan 0.000 0.436 234 Y N 3.479 123.770 120.300 -0.016 0.000 2.585 234 Y HA 0.277 4.826 4.550 -0.001 0.000 0.354 234 Y C -1.197 174.672 175.900 -0.051 0.000 1.024 234 Y CA -0.206 57.878 58.100 -0.027 0.000 1.321 234 Y CB 0.374 38.818 38.460 -0.026 0.000 1.151 234 Y HN 0.136 nan 8.280 nan 0.000 0.525 235 V N 10.683 130.334 119.914 -0.438 0.000 2.266 235 V HA 0.210 4.330 4.120 -0.001 0.000 0.271 235 V C -1.809 173.982 176.094 -0.506 0.000 1.032 235 V CA -1.363 60.670 62.300 -0.445 0.000 0.806 235 V CB 1.280 32.930 31.823 -0.288 0.000 1.052 235 V HN 0.654 nan 8.190 nan 0.000 0.449 236 P HA -0.039 nan 4.420 nan 0.000 0.217 236 P C 0.482 177.634 177.300 -0.247 0.000 1.151 236 P CA 1.066 63.911 63.100 -0.424 0.000 0.828 236 P CB 0.633 32.107 31.700 -0.377 0.000 0.788 237 D N -1.627 118.630 120.400 -0.237 0.000 3.112 237 D HA 0.096 4.736 4.640 -0.001 0.000 0.212 237 D C -0.156 176.007 176.300 -0.228 0.000 1.376 237 D CA 0.305 54.195 54.000 -0.184 0.000 1.411 237 D CB 0.119 40.835 40.800 -0.140 0.000 0.965 237 D HN -0.139 nan 8.370 nan 0.000 0.192 238 V N -2.145 117.609 119.914 -0.266 0.000 3.158 238 V HA 0.879 4.998 4.120 -0.001 0.000 0.315 238 V C -0.091 175.676 176.094 -0.546 0.000 1.148 238 V CA -0.334 61.722 62.300 -0.407 0.000 1.042 238 V CB 1.310 32.885 31.823 -0.414 0.000 1.101 238 V HN 0.424 nan 8.190 nan 0.000 0.448 239 T N -0.977 113.032 114.554 -0.908 0.000 2.731 239 T HA 0.742 5.091 4.350 -0.001 0.000 0.300 239 T C -1.929 171.966 174.700 -1.341 0.000 1.283 239 T CA -0.258 61.289 62.100 -0.922 0.000 1.005 239 T CB 1.660 70.134 68.868 -0.657 0.000 1.420 239 T HN 0.747 nan 8.240 nan 0.000 0.503 243 C N 1.315 120.531 119.300 -0.142 0.000 3.311 243 C HA 1.097 5.556 4.460 -0.001 0.000 0.366 243 C C 0.853 175.829 174.990 -0.023 0.000 1.694 243 C CA -0.140 58.758 59.018 -0.201 0.000 1.244 243 C CB 0.841 28.188 27.740 -0.655 0.000 2.038 243 C HN 2.490 nan 8.230 nan 0.000 0.436 244 G N 0.078 109.002 108.800 0.206 0.000 2.428 244 G HA2 0.331 4.290 3.960 -0.001 0.000 0.202 244 G HA3 0.331 4.290 3.960 -0.001 0.000 0.202 244 G C -0.796 174.252 174.900 0.246 0.000 1.247 244 G CA -0.084 45.189 45.100 0.289 0.000 1.020 244 G HN 1.490 nan 8.290 nan 0.000 0.529 245 T N 2.832 117.514 114.554 0.213 0.000 2.815 245 T HA 0.586 4.936 4.350 -0.001 0.000 0.289 245 T C -1.169 173.707 174.700 0.294 0.000 1.000 245 T CA -0.365 61.874 62.100 0.231 0.000 0.958 245 T CB 2.083 71.071 68.868 0.200 0.000 0.944 245 T HN 0.378 nan 8.240 nan 0.000 0.442 246 P HA -0.295 nan 4.420 nan 0.000 0.230 246 P C 0.726 178.192 177.300 0.277 0.000 1.124 246 P CA 1.741 65.042 63.100 0.336 0.000 0.985 246 P CB 0.160 31.965 31.700 0.175 0.000 0.774 247 D N -2.833 117.696 120.400 0.214 0.000 2.103 247 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 247 D C 1.623 177.999 176.300 0.126 0.000 0.978 247 D CA 1.102 55.168 54.000 0.110 0.000 0.829 247 D CB -1.035 39.709 40.800 -0.094 0.000 0.981 247 D HN 0.347 nan 8.370 nan 0.000 0.464 248 Y N 0.508 120.936 120.300 0.213 0.000 2.578 248 Y HA 0.186 4.734 4.550 -0.003 0.000 0.297 248 Y C 0.998 177.084 175.900 0.310 0.000 1.176 248 Y CA -0.281 57.964 58.100 0.243 0.000 1.315 248 Y CB -0.459 38.096 38.460 0.158 0.000 1.031 248 Y HN 0.005 nan 8.280 nan 0.000 0.524 249 I N 0.511 121.279 120.570 0.330 0.000 2.720 249 I HA 0.305 4.475 4.170 -0.001 0.000 0.287 249 I C 0.422 176.434 176.117 -0.174 0.000 1.090 249 I CA -0.526 60.826 61.300 0.086 0.000 1.384 249 I CB 0.734 38.711 38.000 -0.038 0.000 1.420 249 I HN 0.093 nan 8.210 nan 0.000 0.575 250 A N 7.404 129.873 122.820 -0.585 0.000 2.293 250 A HA 0.516 4.835 4.320 -0.001 0.000 0.302 250 A C -2.025 174.971 177.584 -0.980 0.000 1.119 250 A CA -1.410 49.811 52.037 -1.359 0.000 0.823 250 A CB 0.423 18.839 19.000 -0.973 0.000 1.097 250 A HN 0.558 nan 8.150 nan 0.000 0.491 251 P HA -0.231 nan 4.420 nan 0.000 0.214 251 P C 1.250 178.272 177.300 -0.463 0.000 1.163 251 P CA 1.769 64.471 63.100 -0.664 0.000 0.889 251 P CB 0.022 31.363 31.700 -0.598 0.000 0.790 252 E N 0.087 120.038 120.200 -0.415 0.000 2.396 252 E HA -0.117 4.232 4.350 -0.001 0.000 0.200 252 E C 1.446 177.884 176.600 -0.269 0.000 1.023 252 E CA 1.428 57.669 56.400 -0.266 0.000 0.857 252 E CB -0.982 28.610 29.700 -0.179 0.000 0.775 252 E HN 0.173 nan 8.360 nan 0.000 0.525 253 V N 0.468 120.126 119.914 -0.427 0.000 2.575 253 V HA -0.086 4.033 4.120 -0.001 0.000 0.242 253 V C 2.619 178.510 176.094 -0.338 0.000 1.045 253 V CA 0.672 62.721 62.300 -0.418 0.000 1.065 253 V CB -0.250 31.210 31.823 -0.604 0.000 0.717 253 V HN 0.047 nan 8.190 nan 0.000 0.467 254 V N 1.669 121.323 119.914 -0.433 0.000 2.332 254 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 254 V C 1.910 177.818 176.094 -0.311 0.000 1.055 254 V CA 2.347 64.346 62.300 -0.502 0.000 1.038 254 V CB -0.658 30.841 31.823 -0.540 0.000 0.651 254 V HN 0.713 nan 8.190 nan 0.000 0.450 255 S N -0.448 115.111 115.700 -0.236 0.000 2.596 255 S HA 0.142 4.612 4.470 -0.001 0.000 0.248 255 S C 0.772 175.322 174.600 -0.084 0.000 1.162 255 S CA 0.402 58.516 58.200 -0.143 0.000 1.185 255 S CB -0.699 62.422 63.200 -0.131 0.000 0.833 255 S HN 0.836 nan 8.310 nan 0.000 0.472 256 T N -1.202 113.311 114.554 -0.068 0.000 3.398 256 T HA -0.269 4.081 4.350 -0.001 0.000 0.408 256 T C -0.165 174.584 174.700 0.082 0.000 0.769 256 T CA 1.028 63.140 62.100 0.020 0.000 2.018 256 T CB -1.744 67.134 68.868 0.017 0.000 1.703 256 T HN 0.616 nan 8.240 nan 0.000 0.639 257 K N 1.099 121.545 120.400 0.075 0.000 2.258 257 K HA 0.695 5.015 4.320 -0.001 0.000 0.236 257 K C -2.584 174.071 176.600 0.092 0.000 1.008 257 K CA -2.683 53.657 56.287 0.089 0.000 0.869 257 K CB 1.227 33.739 32.500 0.020 0.000 1.171 257 K HN 0.109 nan 8.250 nan 0.000 0.447 258 P HA 0.130 nan 4.420 nan 0.000 0.275 258 P C -1.647 175.537 177.300 -0.193 0.000 1.228 258 P CA -0.079 62.771 63.100 -0.416 0.000 0.786 258 P CB 0.279 31.757 31.700 -0.370 0.000 0.927 259 Y N -0.339 119.764 120.300 -0.329 0.000 2.544 259 Y HA 0.632 5.181 4.550 -0.002 0.000 0.342 259 Y C -0.264 175.512 175.900 -0.206 0.000 1.062 259 Y CA -1.390 56.580 58.100 -0.217 0.000 1.023 259 Y CB 0.737 39.087 38.460 -0.184 0.000 1.308 259 Y HN 0.303 nan 8.280 nan 0.000 0.457 260 N N 1.467 120.167 118.700 -0.001 0.000 2.620 260 N HA 0.151 4.890 4.740 -0.001 0.000 0.307 260 N C 0.644 176.151 175.510 -0.005 0.000 1.316 260 N CA -0.570 52.437 53.050 -0.071 0.000 0.931 260 N CB 0.283 38.728 38.487 -0.071 0.000 1.116 260 N HN 0.792 nan 8.380 nan 0.000 0.573 261 K N -0.556 119.774 120.400 -0.116 0.000 2.555 261 K HA -0.027 4.293 4.320 -0.001 0.000 0.193 261 K C 0.858 177.384 176.600 -0.124 0.000 1.032 261 K CA 0.861 57.005 56.287 -0.238 0.000 1.004 261 K CB -0.727 31.383 32.500 -0.649 0.000 0.804 261 K HN 0.580 nan 8.250 nan 0.000 0.496 262 S N 1.478 117.218 115.700 0.068 0.000 2.481 262 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 262 S C 2.147 176.893 174.600 0.243 0.000 0.996 262 S CA 0.551 58.911 58.200 0.267 0.000 0.942 262 S CB -0.882 62.464 63.200 0.244 0.000 0.768 262 S HN 0.546 nan 8.310 nan 0.000 0.520 263 I N -0.319 120.319 120.570 0.113 0.000 2.361 263 I HA -0.106 4.063 4.170 -0.001 0.000 0.251 263 I C 1.760 177.973 176.117 0.159 0.000 1.133 263 I CA 1.635 62.976 61.300 0.069 0.000 1.413 263 I CB -0.647 37.265 38.000 -0.146 0.000 1.073 263 I HN 0.006 nan 8.210 nan 0.000 0.424 264 D N 1.040 121.478 120.400 0.064 0.000 2.182 264 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 264 D C 1.846 178.114 176.300 -0.055 0.000 0.986 264 D CA 1.526 55.505 54.000 -0.035 0.000 0.847 264 D CB -0.239 40.482 40.800 -0.132 0.000 0.942 264 D HN 0.628 nan 8.370 nan 0.000 0.467 265 W N -0.072 121.412 121.300 0.307 0.000 2.518 265 W HA -0.011 4.665 4.660 0.027 0.000 0.273 265 W C 2.327 179.068 176.519 0.370 0.000 1.247 265 W CA -0.454 57.081 57.345 0.317 0.000 1.288 265 W CB -0.316 29.289 29.460 0.241 0.000 1.107 265 W HN 0.061 nan 8.180 nan 0.000 0.586 266 W N 1.211 122.713 121.300 0.337 0.000 2.378 266 W HA -0.177 4.483 4.660 0.000 0.000 0.313 266 W C 1.788 178.448 176.519 0.234 0.000 1.197 266 W CA 2.085 59.572 57.345 0.237 0.000 1.304 266 W CB -0.942 28.593 29.460 0.124 0.000 1.148 266 W HN -0.275 nan 8.180 nan 0.000 0.494 267 S N 1.120 117.130 115.700 0.518 0.000 2.383 267 S HA -0.240 4.229 4.470 -0.001 0.000 0.229 267 S C 1.543 176.330 174.600 0.313 0.000 1.030 267 S CA 1.685 60.133 58.200 0.413 0.000 1.002 267 S CB -1.064 62.355 63.200 0.366 0.000 0.829 267 S HN 0.348 nan 8.310 nan 0.000 0.467 268 F N 2.663 122.709 119.950 0.161 0.000 2.134 268 F HA 0.000 4.521 4.527 -0.011 0.000 0.299 268 F C 2.242 178.138 175.800 0.160 0.000 1.097 268 F CA 1.208 59.306 58.000 0.162 0.000 1.264 268 F CB -1.008 38.135 39.000 0.238 0.000 1.001 268 F HN 0.203 nan 8.300 nan 0.000 0.479 269 G N 0.579 109.416 108.800 0.061 0.000 2.422 269 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 269 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 269 G C 1.840 176.644 174.900 -0.160 0.000 1.140 269 G CA 1.019 46.034 45.100 -0.143 0.000 0.775 269 G HN 0.473 nan 8.290 nan 0.000 0.545 270 I N -0.095 120.397 120.570 -0.130 0.000 2.353 270 I HA -0.057 4.113 4.170 -0.001 0.000 0.248 270 I C 2.517 178.670 176.117 0.060 0.000 1.119 270 I CA 0.337 61.587 61.300 -0.083 0.000 1.417 270 I CB -0.098 37.864 38.000 -0.065 0.000 1.078 270 I HN 0.156 nan 8.210 nan 0.000 0.421 271 L N 1.157 122.464 121.223 0.140 0.000 2.046 271 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 271 L C 2.263 179.168 176.870 0.058 0.000 1.077 271 L CA 1.909 56.855 54.840 0.176 0.000 0.747 271 L CB -0.395 41.748 42.059 0.140 0.000 0.896 271 L HN 0.112 nan 8.230 nan 0.000 0.432 272 I N -1.948 118.569 120.570 -0.089 0.000 2.252 272 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 272 I C 2.302 178.373 176.117 -0.077 0.000 1.102 272 I CA 1.256 62.478 61.300 -0.131 0.000 1.385 272 I CB -0.422 37.358 38.000 -0.367 0.000 1.064 272 I HN 0.306 nan 8.210 nan 0.000 0.414 273 Y N 1.655 121.864 120.300 -0.151 0.000 2.181 273 Y HA -0.295 4.253 4.550 -0.003 0.000 0.288 273 Y C 2.534 178.406 175.900 -0.046 0.000 1.146 273 Y CA 2.048 60.111 58.100 -0.062 0.000 1.164 273 Y CB -0.202 38.181 38.460 -0.129 0.000 0.982 273 Y HN 0.208 nan 8.280 nan 0.000 0.515 274 E N -0.560 119.758 120.200 0.197 0.000 2.152 274 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 274 E C 2.114 178.717 176.600 0.004 0.000 0.983 274 E CA 1.121 57.582 56.400 0.102 0.000 0.818 274 E CB -0.185 29.581 29.700 0.111 0.000 0.758 274 E HN 0.516 nan 8.360 nan 0.000 0.467 275 M N 0.160 119.759 119.600 -0.001 0.000 2.213 275 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 275 M C 1.918 178.238 176.300 0.033 0.000 1.062 275 M CA 1.142 56.394 55.300 -0.080 0.000 1.105 275 M CB 0.083 32.769 32.600 0.144 0.000 1.385 275 M HN 0.234 nan 8.290 nan 0.000 0.417 276 L N -1.488 119.759 121.223 0.039 0.000 2.416 276 L HA 0.091 4.430 4.340 -0.001 0.000 0.216 276 L C 2.350 179.389 176.870 0.281 0.000 1.098 276 L CA 0.307 55.208 54.840 0.102 0.000 0.840 276 L CB -0.343 41.550 42.059 -0.278 0.000 0.981 276 L HN 0.208 nan 8.230 nan 0.000 0.462 277 A N -0.987 121.858 122.820 0.041 0.000 2.013 277 A HA 0.456 4.776 4.320 -0.001 0.000 0.204 277 A C 1.740 179.143 177.584 -0.302 0.000 1.262 277 A CA 0.915 52.831 52.037 -0.201 0.000 0.800 277 A CB 0.293 18.824 19.000 -0.781 0.000 0.909 277 A HN 0.368 nan 8.150 nan 0.000 0.472 278 G N -2.330 106.342 108.800 -0.214 0.000 2.231 278 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.206 278 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.206 278 G C 0.084 175.010 174.900 0.044 0.000 0.996 278 G CA 0.331 45.397 45.100 -0.057 0.000 0.645 278 G HN 1.370 nan 8.290 nan 0.000 0.498 279 Y N -0.293 120.062 120.300 0.090 0.000 2.615 279 Y HA 0.804 5.354 4.550 0.001 0.000 0.341 279 Y C 0.244 176.176 175.900 0.053 0.000 1.089 279 Y CA -0.877 57.242 58.100 0.031 0.000 1.049 279 Y CB 0.570 39.006 38.460 -0.039 0.000 1.296 279 Y HN 0.487 nan 8.280 nan 0.000 0.470 280 T N -0.980 113.642 114.554 0.113 0.000 2.882 280 T HA 0.341 4.691 4.350 -0.001 0.000 0.287 280 T C -2.093 172.456 174.700 -0.253 0.000 1.014 280 T CA -1.687 60.333 62.100 -0.133 0.000 1.049 280 T CB 1.167 69.930 68.868 -0.175 0.000 1.001 280 T HN 0.554 nan 8.240 nan 0.000 0.525 281 P HA 0.111 nan 4.420 nan 0.000 0.217 281 P C 0.391 177.127 177.300 -0.940 0.000 1.151 281 P CA 0.942 63.307 63.100 -1.225 0.000 0.828 281 P CB -0.014 30.498 31.700 -1.980 0.000 0.788 282 F N -3.370 116.490 119.950 -0.150 0.000 2.684 282 F HA 0.252 4.777 4.527 -0.003 0.000 0.298 282 F C 0.851 176.627 175.800 -0.040 0.000 1.120 282 F CA -1.238 56.722 58.000 -0.067 0.000 1.332 282 F CB -1.295 37.688 39.000 -0.028 0.000 0.986 282 F HN -0.162 nan 8.300 nan 0.000 0.524 283 Y N 2.589 122.885 120.300 -0.007 0.000 2.757 283 Y HA 0.146 4.695 4.550 -0.002 0.000 0.344 283 Y C 0.134 176.031 175.900 -0.005 0.000 1.263 283 Y CA 0.228 58.327 58.100 -0.003 0.000 1.493 283 Y CB 0.386 38.833 38.460 -0.022 0.000 1.342 283 Y HN 0.227 nan 8.280 nan 0.000 0.627 284 D N 3.280 122.763 120.400 -1.529 0.000 2.301 284 D HA -0.005 4.634 4.640 -0.001 0.000 0.187 284 D C 0.491 176.236 176.300 -0.925 0.000 1.264 284 D CA 0.473 53.780 54.000 -1.155 0.000 0.849 284 D CB 1.016 41.551 40.800 -0.441 0.000 1.828 284 D HN 0.739 nan 8.370 nan 0.000 0.526 285 S N 3.517 118.779 115.700 -0.730 0.000 2.441 285 S HA -0.314 4.155 4.470 -0.001 0.000 0.249 285 S C 0.835 175.344 174.600 -0.150 0.000 1.097 285 S CA 1.566 59.659 58.200 -0.179 0.000 1.080 285 S CB -0.450 62.743 63.200 -0.010 0.000 0.914 285 S HN 0.612 nan 8.310 nan 0.000 0.464 286 N N -0.004 118.582 118.700 -0.190 0.000 2.487 286 N HA 0.373 5.113 4.740 -0.001 0.000 0.292 286 N C 0.801 176.187 175.510 -0.207 0.000 1.108 286 N CA 0.222 53.178 53.050 -0.156 0.000 0.956 286 N CB 1.450 39.861 38.487 -0.125 0.000 1.176 286 N HN 0.026 nan 8.380 nan 0.000 0.484 287 T N 2.527 116.948 114.554 -0.223 0.000 2.569 287 T HA -0.195 4.155 4.350 -0.001 0.000 0.263 287 T C 1.736 176.171 174.700 -0.441 0.000 1.074 287 T CA 2.736 64.617 62.100 -0.366 0.000 1.176 287 T CB -0.379 68.234 68.868 -0.425 0.000 0.863 287 T HN 0.760 nan 8.240 nan 0.000 0.410 288 M N 1.242 120.641 119.600 -0.334 0.000 2.144 288 M HA -0.036 4.444 4.480 -0.001 0.000 0.260 288 M C 1.890 178.115 176.300 -0.125 0.000 1.067 288 M CA 1.683 56.854 55.300 -0.214 0.000 1.095 288 M CB -0.702 31.834 32.600 -0.106 0.000 1.365 288 M HN -0.090 nan 8.290 nan 0.000 0.406 289 K N 0.316 120.637 120.400 -0.131 0.000 2.152 289 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 289 K C 2.017 178.565 176.600 -0.086 0.000 1.048 289 K CA 1.881 58.109 56.287 -0.098 0.000 0.933 289 K CB -0.601 31.827 32.500 -0.121 0.000 0.721 289 K HN 0.550 nan 8.250 nan 0.000 0.447 290 T N 0.355 114.833 114.554 -0.127 0.000 2.770 290 T HA -0.079 4.271 4.350 -0.001 0.000 0.258 290 T C 1.552 176.300 174.700 0.081 0.000 1.039 290 T CA 0.798 62.863 62.100 -0.059 0.000 1.143 290 T CB -0.265 68.537 68.868 -0.110 0.000 0.866 290 T HN 0.099 nan 8.240 nan 0.000 0.428 291 Y N 2.185 122.442 120.300 -0.071 0.000 2.465 291 Y HA -0.014 4.535 4.550 -0.001 0.000 0.289 291 Y C 2.287 178.124 175.900 -0.104 0.000 1.150 291 Y CA -0.124 57.920 58.100 -0.094 0.000 1.293 291 Y CB -0.741 37.670 38.460 -0.082 0.000 0.977 291 Y HN 0.429 nan 8.280 nan 0.000 0.556 292 E N 0.201 120.447 120.200 0.075 0.000 2.006 292 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 292 E C 2.111 178.708 176.600 -0.005 0.000 0.993 292 E CA 1.139 57.550 56.400 0.017 0.000 0.808 292 E CB -0.014 29.688 29.700 0.002 0.000 0.764 292 E HN 0.399 nan 8.360 nan 0.000 0.449 293 K N 0.693 121.106 120.400 0.023 0.000 2.009 293 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 293 K C 2.262 178.809 176.600 -0.089 0.000 1.049 293 K CA 1.335 57.666 56.287 0.074 0.000 0.929 293 K CB -0.380 32.244 32.500 0.208 0.000 0.714 293 K HN 0.126 nan 8.250 nan 0.000 0.440 294 I N 0.935 121.357 120.570 -0.246 0.000 2.113 294 I HA -0.341 3.828 4.170 -0.001 0.000 0.242 294 I C 2.371 178.225 176.117 -0.439 0.000 1.057 294 I CA 1.111 62.033 61.300 -0.629 0.000 1.314 294 I CB -0.289 37.512 38.000 -0.333 0.000 1.022 294 I HN 0.146 nan 8.210 nan 0.000 0.408 295 L N 0.112 121.190 121.223 -0.242 0.000 2.072 295 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 295 L C 1.057 177.860 176.870 -0.112 0.000 1.079 295 L CA 1.923 56.653 54.840 -0.183 0.000 0.752 295 L CB -0.642 41.340 42.059 -0.128 0.000 0.906 295 L HN 0.298 nan 8.230 nan 0.000 0.436 296 N N -0.257 118.404 118.700 -0.066 0.000 2.642 296 N HA 0.412 5.152 4.740 -0.001 0.000 0.308 296 N C -0.874 174.655 175.510 0.032 0.000 1.914 296 N CA 0.228 53.269 53.050 -0.015 0.000 0.893 296 N CB 1.221 39.702 38.487 -0.010 0.000 1.322 296 N HN 0.141 nan 8.380 nan 0.000 0.490 297 A N 0.734 123.600 122.820 0.077 0.000 2.475 297 A HA 0.469 4.788 4.320 -0.001 0.000 0.301 297 A C -0.323 177.391 177.584 0.217 0.000 1.059 297 A CA -0.774 51.360 52.037 0.162 0.000 0.710 297 A CB 1.272 20.422 19.000 0.250 0.000 1.288 297 A HN 0.338 nan 8.150 nan 0.000 0.408 298 E N 0.829 121.107 120.200 0.130 0.000 2.414 298 E HA 0.288 4.638 4.350 -0.001 0.000 0.263 298 E C -0.639 175.988 176.600 0.045 0.000 1.000 298 E CA -0.381 56.072 56.400 0.090 0.000 0.914 298 E CB 0.600 30.326 29.700 0.044 0.000 0.948 298 E HN 0.469 nan 8.360 nan 0.000 0.444 299 L N 3.802 125.035 121.223 0.017 0.000 2.268 299 L HA 0.266 4.605 4.340 -0.001 0.000 0.289 299 L C -0.645 176.088 176.870 -0.229 0.000 1.064 299 L CA -0.202 54.525 54.840 -0.188 0.000 0.824 299 L CB 0.563 42.531 42.059 -0.153 0.000 1.202 299 L HN 0.550 nan 8.230 nan 0.000 0.433 300 R N 5.137 125.460 120.500 -0.295 0.000 2.445 300 R HA 0.412 4.751 4.340 -0.001 0.000 0.308 300 R C -1.740 174.406 176.300 -0.257 0.000 0.961 300 R CA -0.479 55.531 56.100 -0.151 0.000 0.862 300 R CB 0.784 31.034 30.300 -0.083 0.000 1.144 300 R HN 0.435 nan 8.270 nan 0.000 0.447 301 F N 4.473 124.329 119.950 -0.157 0.000 2.458 301 F HA 0.510 5.039 4.527 0.002 0.000 0.330 301 F C -1.590 173.837 175.800 -0.622 0.000 1.082 301 F CA -2.494 55.237 58.000 -0.449 0.000 0.995 301 F CB 1.138 39.892 39.000 -0.409 0.000 1.170 301 F HN 0.376 nan 8.300 nan 0.000 0.478 302 P HA 0.175 nan 4.420 nan 0.000 0.275 302 P C -2.094 174.780 177.300 -0.710 0.000 1.227 302 P CA -0.988 61.649 63.100 -0.771 0.000 0.781 302 P CB 0.589 31.625 31.700 -1.106 0.000 0.906 303 P HA -0.232 nan 4.420 nan 0.000 0.217 303 P C 1.028 178.289 177.300 -0.066 0.000 1.162 303 P CA 1.572 64.607 63.100 -0.109 0.000 0.901 303 P CB -0.557 31.170 31.700 0.045 0.000 0.793 304 F N -3.849 116.141 119.950 0.067 0.000 2.664 304 F HA 0.071 4.598 4.527 0.000 0.000 0.297 304 F C 0.509 176.445 175.800 0.228 0.000 1.164 304 F CA -0.428 57.645 58.000 0.122 0.000 1.472 304 F CB -1.800 37.265 39.000 0.109 0.000 1.108 304 F HN -0.252 nan 8.300 nan 0.000 0.596 305 F N 3.614 123.292 119.950 -0.454 0.000 2.502 305 F HA 0.155 4.683 4.527 0.001 0.000 0.371 305 F C 0.770 176.460 175.800 -0.182 0.000 1.083 305 F CA -1.584 56.214 58.000 -0.337 0.000 1.174 305 F CB -0.501 38.251 39.000 -0.414 0.000 1.096 305 F HN 0.117 nan 8.300 nan 0.000 0.545 306 N N 2.624 121.330 118.700 0.011 0.000 2.482 306 N HA -0.012 4.727 4.740 -0.001 0.000 0.260 306 N C 0.871 176.343 175.510 -0.062 0.000 1.236 306 N CA -0.175 52.881 53.050 0.009 0.000 0.938 306 N CB 0.577 39.100 38.487 0.061 0.000 1.128 306 N HN 0.443 nan 8.380 nan 0.000 0.448 307 E N 1.270 121.437 120.200 -0.054 0.000 2.068 307 E HA -0.271 4.079 4.350 -0.001 0.000 0.207 307 E C 0.839 177.376 176.600 -0.105 0.000 1.032 307 E CA 1.741 58.085 56.400 -0.094 0.000 0.839 307 E CB -0.652 29.019 29.700 -0.048 0.000 0.758 307 E HN 0.721 nan 8.360 nan 0.000 0.457 308 D N 0.485 120.881 120.400 -0.007 0.000 2.269 308 D HA -0.191 4.448 4.640 -0.001 0.000 0.191 308 D C 2.224 178.411 176.300 -0.188 0.000 1.007 308 D CA 2.402 56.449 54.000 0.079 0.000 0.855 308 D CB -0.774 40.203 40.800 0.296 0.000 0.979 308 D HN 0.188 nan 8.370 nan 0.000 0.452 309 V N 0.317 119.922 119.914 -0.516 0.000 2.317 309 V HA -0.282 3.837 4.120 -0.001 0.000 0.251 309 V C 2.248 177.991 176.094 -0.586 0.000 1.065 309 V CA 1.955 63.649 62.300 -1.009 0.000 1.049 309 V CB -0.757 30.427 31.823 -1.065 0.000 0.651 309 V HN 0.145 nan 8.190 nan 0.000 0.450 310 K N 0.236 120.358 120.400 -0.464 0.000 2.147 310 K HA -0.232 4.087 4.320 -0.001 0.000 0.205 310 K C 2.001 178.305 176.600 -0.494 0.000 1.049 310 K CA 1.938 57.799 56.287 -0.710 0.000 0.936 310 K CB -0.298 31.755 32.500 -0.745 0.000 0.722 310 K HN 0.656 nan 8.250 nan 0.000 0.446 311 D N 0.861 121.103 120.400 -0.264 0.000 2.120 311 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 311 D C 1.869 178.106 176.300 -0.105 0.000 0.972 311 D CA 0.544 54.488 54.000 -0.092 0.000 0.837 311 D CB 0.075 40.919 40.800 0.074 0.000 0.989 311 D HN 0.003 nan 8.370 nan 0.000 0.469 312 L N 0.369 121.394 121.223 -0.331 0.000 1.956 312 L HA -0.193 4.146 4.340 -0.001 0.000 0.216 312 L C 2.450 179.181 176.870 -0.231 0.000 1.073 312 L CA 1.386 55.888 54.840 -0.564 0.000 0.762 312 L CB -0.520 41.026 42.059 -0.855 0.000 0.889 312 L HN 0.232 nan 8.230 nan 0.000 0.433 313 L N -0.833 120.273 121.223 -0.195 0.000 2.129 313 L HA -0.277 4.062 4.340 -0.001 0.000 0.212 313 L C 2.629 179.580 176.870 0.135 0.000 1.087 313 L CA 1.331 56.179 54.840 0.015 0.000 0.757 313 L CB -0.554 41.668 42.059 0.272 0.000 0.896 313 L HN 0.263 nan 8.230 nan 0.000 0.434 314 S N -0.864 114.939 115.700 0.172 0.000 2.423 314 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 314 S C 2.040 176.710 174.600 0.117 0.000 1.014 314 S CA 0.990 59.314 58.200 0.205 0.000 0.965 314 S CB -0.012 63.272 63.200 0.140 0.000 0.785 314 S HN 0.384 nan 8.310 nan 0.000 0.495 315 R N -0.416 120.125 120.500 0.069 0.000 2.156 315 R HA 0.188 4.527 4.340 -0.001 0.000 0.207 315 R C 1.799 178.157 176.300 0.097 0.000 1.040 315 R CA 0.300 56.448 56.100 0.079 0.000 1.013 315 R CB -0.235 30.105 30.300 0.066 0.000 0.931 315 R HN 0.233 nan 8.270 nan 0.000 0.465 316 L N 1.104 122.374 121.223 0.077 0.000 2.023 316 L HA -0.002 4.338 4.340 -0.001 0.000 0.205 316 L C 1.419 178.340 176.870 0.085 0.000 1.073 316 L CA 1.639 56.557 54.840 0.130 0.000 0.745 316 L CB -0.203 41.931 42.059 0.125 0.000 0.900 316 L HN 0.076 nan 8.230 nan 0.000 0.435 317 I N -0.448 120.072 120.570 -0.083 0.000 3.425 317 I HA 0.001 4.171 4.170 -0.001 0.000 0.298 317 I C 0.480 176.606 176.117 0.015 0.000 1.278 317 I CA -0.044 61.018 61.300 -0.396 0.000 1.475 317 I CB -0.891 36.782 38.000 -0.546 0.000 1.283 317 I HN 0.115 nan 8.210 nan 0.000 0.540 318 T N 0.296 115.014 114.554 0.274 0.000 2.929 318 T HA 0.333 4.683 4.350 -0.001 0.000 0.284 318 T C 1.132 176.084 174.700 0.421 0.000 1.014 318 T CA -0.410 61.877 62.100 0.311 0.000 1.051 318 T CB 1.512 70.500 68.868 0.200 0.000 1.028 318 T HN 0.357 nan 8.240 nan 0.000 0.485 319 R N 1.066 121.730 120.500 0.273 0.000 2.246 319 R HA 0.138 4.478 4.340 -0.001 0.000 0.199 319 R C -0.105 176.237 176.300 0.070 0.000 0.984 319 R CA 0.290 56.467 56.100 0.128 0.000 1.015 319 R CB 0.200 30.535 30.300 0.058 0.000 0.930 319 R HN 0.595 nan 8.270 nan 0.000 0.475 320 D N 0.024 120.481 120.400 0.096 0.000 2.396 320 D HA 0.054 4.693 4.640 -0.001 0.000 0.225 320 D C 0.513 176.860 176.300 0.079 0.000 1.121 320 D CA -0.351 53.689 54.000 0.066 0.000 0.853 320 D CB 0.977 41.812 40.800 0.060 0.000 1.043 320 D HN -0.132 nan 8.370 nan 0.000 0.500 321 L N 2.642 123.903 121.223 0.063 0.000 2.447 321 L HA -0.052 4.288 4.340 -0.001 0.000 0.225 321 L C 2.109 179.016 176.870 0.061 0.000 1.148 321 L CA 0.841 55.724 54.840 0.071 0.000 0.808 321 L CB -0.590 41.500 42.059 0.051 0.000 0.928 321 L HN 0.350 nan 8.230 nan 0.000 0.448 322 S N -1.165 114.565 115.700 0.050 0.000 2.489 322 S HA -0.086 4.384 4.470 -0.001 0.000 0.228 322 S C 1.853 176.481 174.600 0.046 0.000 0.995 322 S CA 0.692 58.916 58.200 0.040 0.000 0.934 322 S CB 0.044 63.264 63.200 0.032 0.000 0.771 322 S HN 0.421 nan 8.310 nan 0.000 0.522 323 Q N 0.235 120.072 119.800 0.061 0.000 2.316 323 Q HA 0.273 4.612 4.340 -0.001 0.000 0.235 323 Q C 0.637 176.684 176.000 0.078 0.000 0.863 323 Q CA 0.011 55.853 55.803 0.065 0.000 0.939 323 Q CB 0.281 29.061 28.738 0.069 0.000 1.108 323 Q HN 0.289 nan 8.270 nan 0.000 0.522 324 R N 1.190 121.751 120.500 0.101 0.000 2.458 324 R HA 0.055 4.394 4.340 -0.001 0.000 0.303 324 R C -0.624 175.723 176.300 0.079 0.000 1.013 324 R CA -0.010 56.168 56.100 0.130 0.000 1.026 324 R CB -0.012 30.405 30.300 0.195 0.000 0.948 324 R HN 0.155 nan 8.270 nan 0.000 0.417 325 L N 4.898 126.151 121.223 0.050 0.000 2.499 325 L HA 0.017 4.356 4.340 -0.001 0.000 0.273 325 L C 1.508 178.223 176.870 -0.257 0.000 1.195 325 L CA 1.354 56.156 54.840 -0.065 0.000 0.882 325 L CB 0.811 42.842 42.059 -0.047 0.000 1.133 325 L HN 1.155 nan 8.230 nan 0.000 0.483 326 G N 2.889 111.439 108.800 -0.417 0.000 2.284 326 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 326 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 326 G C 0.580 175.375 174.900 -0.175 0.000 1.009 326 G CA 0.271 44.912 45.100 -0.765 0.000 0.625 326 G HN 0.665 nan 8.290 nan 0.000 0.501 327 N N 0.432 119.114 118.700 -0.030 0.000 2.321 327 N HA 0.502 5.242 4.740 -0.001 0.000 0.242 327 N C 0.704 176.223 175.510 0.016 0.000 1.141 327 N CA -0.137 52.944 53.050 0.052 0.000 0.864 327 N CB -0.031 38.517 38.487 0.102 0.000 1.100 327 N HN 0.514 nan 8.380 nan 0.000 0.510 328 L N -0.570 120.642 121.223 -0.018 0.000 2.421 328 L HA 0.342 4.682 4.340 -0.001 0.000 0.267 328 L C 1.699 178.562 176.870 -0.012 0.000 1.036 328 L CA -0.798 54.035 54.840 -0.011 0.000 0.829 328 L CB 0.408 42.457 42.059 -0.016 0.000 1.437 328 L HN 0.078 nan 8.230 nan 0.000 0.488 329 Q N 0.224 120.019 119.800 -0.007 0.000 2.268 329 Q HA -0.215 4.125 4.340 -0.001 0.000 0.210 329 Q C 0.289 176.282 176.000 -0.011 0.000 0.988 329 Q CA 2.110 57.910 55.803 -0.006 0.000 0.883 329 Q CB 0.046 28.783 28.738 -0.002 0.000 0.911 329 Q HN 0.585 nan 8.270 nan 0.000 0.430 330 N N -0.973 117.713 118.700 -0.024 0.000 2.238 330 N HA 0.220 4.959 4.740 -0.001 0.000 0.235 330 N C 0.172 175.652 175.510 -0.050 0.000 1.209 330 N CA 0.430 53.461 53.050 -0.031 0.000 0.879 330 N CB 1.250 39.717 38.487 -0.034 0.000 1.136 330 N HN 0.354 nan 8.380 nan 0.000 0.517 331 G N 1.023 109.796 108.800 -0.046 0.000 2.652 331 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.318 331 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.318 331 G C 1.218 176.032 174.900 -0.144 0.000 1.295 331 G CA 1.196 46.268 45.100 -0.046 0.000 0.999 331 G HN 0.212 nan 8.290 nan 0.000 0.548 332 T N 0.804 115.299 114.554 -0.099 0.000 2.737 332 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 332 T C 2.113 176.631 174.700 -0.303 0.000 1.040 332 T CA 2.175 64.138 62.100 -0.229 0.000 1.142 332 T CB -0.314 68.513 68.868 -0.069 0.000 0.861 332 T HN 0.535 nan 8.240 nan 0.000 0.456 333 E N 1.250 121.331 120.200 -0.199 0.000 2.147 333 E HA -0.156 4.193 4.350 -0.001 0.000 0.199 333 E C 1.903 178.414 176.600 -0.149 0.000 1.005 333 E CA 1.145 57.438 56.400 -0.179 0.000 0.810 333 E CB -0.374 29.266 29.700 -0.101 0.000 0.736 333 E HN 0.434 nan 8.360 nan 0.000 0.460 334 D N -1.114 119.202 120.400 -0.140 0.000 2.219 334 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 334 D C 1.843 178.115 176.300 -0.046 0.000 0.970 334 D CA 0.705 54.660 54.000 -0.074 0.000 0.851 334 D CB 0.072 40.824 40.800 -0.080 0.000 0.943 334 D HN 0.120 nan 8.370 nan 0.000 0.488 335 V N 1.038 120.828 119.914 -0.207 0.000 2.331 335 V HA -0.124 3.996 4.120 -0.001 0.000 0.242 335 V C 2.288 178.375 176.094 -0.012 0.000 1.034 335 V CA 1.050 63.262 62.300 -0.147 0.000 1.027 335 V CB -0.304 31.163 31.823 -0.595 0.000 0.667 335 V HN 0.088 nan 8.190 nan 0.000 0.457 336 K N 0.666 120.865 120.400 -0.334 0.000 2.211 336 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 336 K C 1.202 177.862 176.600 0.101 0.000 1.047 336 K CA 1.697 57.644 56.287 -0.567 0.000 0.935 336 K CB -0.324 31.524 32.500 -1.087 0.000 0.728 336 K HN 0.502 nan 8.250 nan 0.000 0.452 337 N N 0.145 118.921 118.700 0.126 0.000 2.276 337 N HA -0.032 4.707 4.740 -0.001 0.000 0.212 337 N C -0.147 175.531 175.510 0.280 0.000 1.127 337 N CA -0.131 53.053 53.050 0.223 0.000 0.834 337 N CB 0.232 38.780 38.487 0.101 0.000 1.014 337 N HN 0.163 nan 8.380 nan 0.000 0.491 338 H N 0.844 120.127 119.070 0.355 0.000 2.707 338 H HA 0.069 4.670 4.556 0.075 0.000 0.359 338 H C -1.611 173.906 175.328 0.315 0.000 1.113 338 H CA -1.252 54.988 56.048 0.320 0.000 1.422 338 H CB 1.447 31.440 29.762 0.385 0.000 1.443 338 H HN -0.021 nan 8.280 nan 0.000 0.591 339 P HA -0.170 nan 4.420 nan 0.000 0.216 339 P C 1.221 178.619 177.300 0.163 0.000 1.150 339 P CA 1.210 64.279 63.100 -0.051 0.000 0.843 339 P CB -0.166 31.423 31.700 -0.184 0.000 0.787 340 W N -0.612 120.775 121.300 0.144 0.000 2.359 340 W HA -0.087 4.557 4.660 -0.026 0.000 0.275 340 W C 0.216 176.574 176.519 -0.267 0.000 1.217 340 W CA 1.254 58.538 57.345 -0.102 0.000 1.196 340 W CB -0.552 28.752 29.460 -0.261 0.000 1.129 340 W HN -0.161 nan 8.180 nan 0.000 0.566 341 F N 0.515 120.650 119.950 0.308 0.000 2.532 341 F HA 0.248 4.758 4.527 -0.029 0.000 0.313 341 F C 1.363 177.229 175.800 0.110 0.000 1.301 341 F CA -0.596 57.498 58.000 0.157 0.000 1.154 341 F CB -0.077 39.225 39.000 0.504 0.000 1.335 341 F HN -0.383 nan 8.300 nan 0.000 0.542 342 K N 1.299 121.778 120.400 0.132 0.000 2.121 342 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 342 K C 1.097 177.701 176.600 0.007 0.000 1.041 342 K CA 1.210 57.551 56.287 0.089 0.000 0.969 342 K CB 0.064 32.589 32.500 0.042 0.000 0.799 342 K HN 0.264 nan 8.250 nan 0.000 0.456 343 E N 0.655 120.821 120.200 -0.056 0.000 2.335 343 E HA 0.081 4.430 4.350 -0.001 0.000 0.191 343 E C -0.551 175.958 176.600 -0.153 0.000 1.150 343 E CA -0.068 56.278 56.400 -0.090 0.000 1.001 343 E CB -0.241 29.400 29.700 -0.097 0.000 1.127 343 E HN -0.068 nan 8.360 nan 0.000 0.462 344 V N 0.641 120.411 119.914 -0.239 0.000 2.384 344 V HA 0.216 4.335 4.120 -0.001 0.000 0.287 344 V C 0.040 175.801 176.094 -0.555 0.000 1.020 344 V CA -1.144 60.873 62.300 -0.473 0.000 0.850 344 V CB 1.830 33.137 31.823 -0.860 0.000 0.987 344 V HN -0.046 nan 8.190 nan 0.000 0.436 345 V N 5.281 124.998 119.914 -0.330 0.000 2.299 345 V HA 0.113 4.233 4.120 -0.001 0.000 0.255 345 V C 0.792 176.805 176.094 -0.135 0.000 1.100 345 V CA -0.155 62.045 62.300 -0.166 0.000 0.938 345 V CB -0.094 31.700 31.823 -0.048 0.000 1.139 345 V HN 1.051 nan 8.190 nan 0.000 0.490 346 W N 1.867 123.198 121.300 0.051 0.000 2.321 346 W HA -0.190 4.451 4.660 -0.031 0.000 0.285 346 W C 1.892 178.446 176.519 0.058 0.000 1.213 346 W CA 1.179 58.553 57.345 0.048 0.000 1.205 346 W CB -0.227 29.249 29.460 0.028 0.000 1.134 346 W HN 0.535 nan 8.180 nan 0.000 0.549 347 E N 0.147 120.475 120.200 0.214 0.000 2.046 347 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 347 E C 2.143 178.798 176.600 0.092 0.000 0.982 347 E CA 0.915 57.396 56.400 0.135 0.000 0.800 347 E CB -0.229 29.532 29.700 0.103 0.000 0.756 347 E HN -0.073 nan 8.360 nan 0.000 0.449 348 K N 0.586 121.030 120.400 0.073 0.000 2.057 348 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 348 K C 2.083 178.745 176.600 0.103 0.000 1.049 348 K CA 0.639 56.967 56.287 0.067 0.000 0.931 348 K CB -0.527 32.001 32.500 0.047 0.000 0.714 348 K HN 0.090 nan 8.250 nan 0.000 0.440 349 L N 0.988 122.286 121.223 0.125 0.000 2.046 349 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 349 L C 2.050 179.066 176.870 0.244 0.000 1.077 349 L CA 1.275 56.238 54.840 0.206 0.000 0.747 349 L CB -0.747 41.401 42.059 0.149 0.000 0.896 349 L HN 0.093 nan 8.230 nan 0.000 0.432 350 L N -0.747 120.589 121.223 0.189 0.000 2.353 350 L HA -0.091 4.248 4.340 -0.001 0.000 0.220 350 L C 2.198 178.993 176.870 -0.125 0.000 1.133 350 L CA 1.775 56.653 54.840 0.063 0.000 0.798 350 L CB -0.726 41.380 42.059 0.078 0.000 0.922 350 L HN 0.551 nan 8.230 nan 0.000 0.445 351 S N -2.123 113.551 115.700 -0.043 0.000 2.540 351 S HA 0.178 4.647 4.470 -0.001 0.000 0.218 351 S C 1.056 175.622 174.600 -0.056 0.000 0.977 351 S CA -0.356 57.800 58.200 -0.073 0.000 0.918 351 S CB -0.221 62.968 63.200 -0.018 0.000 0.806 351 S HN 0.474 nan 8.310 nan 0.000 0.496 352 R N 0.646 121.117 120.500 -0.048 0.000 3.741 352 R HA -0.163 4.176 4.340 -0.001 0.000 0.292 352 R C -1.010 175.402 176.300 0.186 0.000 1.176 352 R CA 1.101 57.203 56.100 0.005 0.000 0.794 352 R CB -2.566 27.647 30.300 -0.145 0.000 1.213 352 R HN 0.654 nan 8.270 nan 0.000 0.494 353 N N 0.437 119.215 118.700 0.131 0.000 3.170 353 N HA 0.396 5.135 4.740 -0.001 0.000 0.305 353 N C -0.544 175.036 175.510 0.116 0.000 1.499 353 N CA -0.175 52.938 53.050 0.106 0.000 1.110 353 N CB 0.640 39.162 38.487 0.058 0.000 1.390 353 N HN 0.193 nan 8.380 nan 0.000 0.508 354 I N -0.774 119.898 120.570 0.169 0.000 3.263 354 I HA 0.283 4.453 4.170 -0.001 0.000 0.314 354 I C -1.236 174.938 176.117 0.094 0.000 1.269 354 I CA -0.714 60.666 61.300 0.133 0.000 0.942 354 I CB 2.253 40.371 38.000 0.197 0.000 1.305 354 I HN -0.012 nan 8.210 nan 0.000 0.474 355 E N 1.061 121.256 120.200 -0.009 0.000 2.248 355 E HA 0.450 4.800 4.350 -0.001 0.000 0.272 355 E C -1.101 175.324 176.600 -0.291 0.000 1.008 355 E CA -0.609 55.722 56.400 -0.115 0.000 0.856 355 E CB 1.574 31.199 29.700 -0.126 0.000 1.120 355 E HN 0.559 nan 8.360 nan 0.000 0.397 356 T N -1.220 113.118 114.554 -0.360 0.000 2.859 356 T HA 0.377 4.726 4.350 -0.001 0.000 0.281 356 T C -1.794 172.617 174.700 -0.482 0.000 1.005 356 T CA -1.803 59.941 62.100 -0.594 0.000 1.025 356 T CB 1.452 70.081 68.868 -0.397 0.000 0.977 356 T HN 0.261 nan 8.240 nan 0.000 0.458 357 P HA 0.190 nan 4.420 nan 0.000 0.256 357 P C -0.971 176.273 177.300 -0.093 0.000 1.335 357 P CA 0.102 62.982 63.100 -0.366 0.000 0.808 357 P CB -0.561 30.843 31.700 -0.494 0.000 1.305 358 Y N -0.773 119.397 120.300 -0.216 0.000 2.469 358 Y HA 0.225 4.774 4.550 -0.001 0.000 0.335 358 Y C -1.827 174.034 175.900 -0.064 0.000 1.313 358 Y CA -0.974 57.063 58.100 -0.104 0.000 1.324 358 Y CB 0.976 39.411 38.460 -0.042 0.000 1.321 358 Y HN -0.173 nan 8.280 nan 0.000 0.477 359 E N 8.520 128.457 120.200 -0.439 0.000 2.186 359 E HA 0.449 4.798 4.350 -0.001 0.000 0.255 359 E C -2.700 173.666 176.600 -0.391 0.000 0.881 359 E CA -2.519 53.723 56.400 -0.263 0.000 0.752 359 E CB 1.494 31.070 29.700 -0.207 0.000 1.176 359 E HN 0.330 nan 8.360 nan 0.000 0.421 360 P HA 0.094 nan 4.420 nan 0.000 0.267 360 P C -2.506 174.769 177.300 -0.042 0.000 1.200 360 P CA -0.852 62.271 63.100 0.039 0.000 0.772 360 P CB 0.470 32.282 31.700 0.188 0.000 0.855 361 P HA 0.209 nan 4.420 nan 0.000 0.283 361 P C 0.680 177.986 177.300 0.010 0.000 1.278 361 P CA -0.758 62.326 63.100 -0.026 0.000 0.834 361 P CB 0.829 32.507 31.700 -0.037 0.000 1.150 380 I N 3.030 123.494 120.570 -0.176 0.000 2.714 380 I HA 0.305 4.474 4.170 -0.001 0.000 0.276 380 I C -1.131 174.714 176.117 -0.454 0.000 1.196 380 I CA -0.377 60.664 61.300 -0.432 0.000 1.068 380 I CB 0.136 37.949 38.000 -0.313 0.000 1.291 380 I HN 0.446 nan 8.210 nan 0.000 0.530 381 N N 5.169 123.642 118.700 -0.379 0.000 2.610 381 N HA 0.052 4.791 4.740 -0.001 0.000 0.309 381 N C -1.029 174.472 175.510 -0.014 0.000 1.536 381 N CA -0.377 52.576 53.050 -0.162 0.000 0.954 381 N CB -0.123 38.332 38.487 -0.053 0.000 1.310 381 N HN 0.185 nan 8.380 nan 0.000 0.502 382 Y N 0.499 120.884 120.300 0.143 0.000 2.712 382 Y HA 0.326 4.876 4.550 -0.001 0.000 0.333 382 Y C 1.920 177.918 175.900 0.163 0.000 1.225 382 Y CA 1.366 59.611 58.100 0.242 0.000 1.499 382 Y CB 0.051 38.676 38.460 0.275 0.000 1.288 382 Y HN 0.487 nan 8.280 nan 0.000 0.575 383 G N 0.313 109.337 108.800 0.372 0.000 2.349 383 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.213 383 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.213 383 G C 0.176 175.178 174.900 0.171 0.000 1.044 383 G CA -0.297 44.933 45.100 0.217 0.000 0.633 383 G HN 0.809 nan 8.290 nan 0.000 0.506 384 V N 2.503 122.510 119.914 0.154 0.000 3.103 384 V HA 0.371 4.490 4.120 -0.001 0.000 0.292 384 V C 0.618 176.779 176.094 0.112 0.000 1.269 384 V CA 2.228 64.593 62.300 0.108 0.000 1.370 384 V CB 1.105 32.983 31.823 0.092 0.000 0.945 384 V HN 1.207 nan 8.190 nan 0.000 0.521 385 Q N 4.840 124.689 119.800 0.082 0.000 3.576 385 Q HA 0.395 4.734 4.340 -0.001 0.000 0.249 385 Q C -0.094 175.940 176.000 0.056 0.000 0.771 385 Q CA -0.070 55.781 55.803 0.080 0.000 0.897 385 Q CB 0.293 29.085 28.738 0.090 0.000 1.551 385 Q HN 0.830 nan 8.270 nan 0.000 0.388 386 G N 1.092 109.919 108.800 0.045 0.000 2.803 386 G HA2 0.043 4.002 3.960 -0.001 0.000 0.177 386 G HA3 0.043 4.002 3.960 -0.001 0.000 0.177 386 G C -0.414 174.502 174.900 0.025 0.000 1.629 386 G CA -0.209 44.908 45.100 0.029 0.000 1.077 386 G HN 0.509 nan 8.290 nan 0.000 0.556 387 E N 0.212 120.417 120.200 0.009 0.000 2.301 387 E HA 0.256 4.605 4.350 -0.001 0.000 0.275 387 E C -1.490 175.100 176.600 -0.017 0.000 1.030 387 E CA -0.414 55.985 56.400 -0.001 0.000 0.852 387 E CB 1.416 31.107 29.700 -0.015 0.000 1.060 387 E HN 0.233 nan 8.360 nan 0.000 0.401 388 D N 4.639 125.031 120.400 -0.014 0.000 2.454 388 D HA 0.284 4.923 4.640 -0.001 0.000 0.247 388 D C -1.996 174.247 176.300 -0.096 0.000 1.129 388 D CA -2.253 51.727 54.000 -0.033 0.000 0.877 388 D CB 1.663 42.493 40.800 0.050 0.000 1.082 388 D HN 0.226 nan 8.370 nan 0.000 0.537 389 P HA -0.111 nan 4.420 nan 0.000 0.223 389 P C 0.193 177.302 177.300 -0.318 0.000 1.144 389 P CA 0.917 63.790 63.100 -0.379 0.000 0.783 389 P CB 0.084 31.405 31.700 -0.632 0.000 0.771 390 Y N -1.362 118.997 120.300 0.097 0.000 2.497 390 Y HA 0.355 4.905 4.550 -0.001 0.000 0.265 390 Y C 2.412 178.432 175.900 0.201 0.000 1.111 390 Y CA -0.367 57.832 58.100 0.166 0.000 1.288 390 Y CB -1.372 37.233 38.460 0.242 0.000 1.082 390 Y HN -0.137 nan 8.280 nan 0.000 0.536 391 A N 0.756 123.736 122.820 0.268 0.000 1.923 391 A HA -0.382 3.937 4.320 -0.001 0.000 0.222 391 A C 2.021 179.716 177.584 0.186 0.000 1.258 391 A CA 2.605 54.777 52.037 0.224 0.000 0.670 391 A CB -1.096 17.987 19.000 0.139 0.000 0.834 391 A HN 0.380 nan 8.150 nan 0.000 0.470 392 D N -0.808 119.669 120.400 0.130 0.000 2.254 392 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 392 D C 1.639 177.959 176.300 0.033 0.000 0.998 392 D CA 1.303 55.349 54.000 0.077 0.000 0.885 392 D CB -0.157 40.680 40.800 0.062 0.000 0.915 392 D HN 0.543 nan 8.370 nan 0.000 0.460 393 L N -1.797 119.435 121.223 0.014 0.000 2.463 393 L HA 0.118 4.458 4.340 -0.001 0.000 0.219 393 L C 0.200 176.760 176.870 -0.518 0.000 1.088 393 L CA 0.064 54.750 54.840 -0.257 0.000 0.849 393 L CB 0.330 42.158 42.059 -0.384 0.000 1.012 393 L HN -0.114 nan 8.230 nan 0.000 0.468 394 F N 0.171 120.195 119.950 0.124 0.000 2.471 394 F HA 0.260 4.786 4.527 -0.001 0.000 0.318 394 F C 1.421 177.360 175.800 0.230 0.000 1.308 394 F CA -0.658 57.457 58.000 0.192 0.000 1.162 394 F CB 0.193 39.209 39.000 0.027 0.000 1.383 394 F HN -0.079 nan 8.300 nan 0.000 0.552 395 R N -1.401 119.250 120.500 0.251 0.000 2.105 395 R HA 0.099 4.439 4.340 -0.001 0.000 0.214 395 R C 0.636 177.042 176.300 0.177 0.000 1.091 395 R CA 0.733 56.948 56.100 0.192 0.000 1.007 395 R CB -0.200 30.163 30.300 0.104 0.000 0.912 395 R HN 0.037 nan 8.270 nan 0.000 0.450 396 D N 0.481 120.958 120.400 0.127 0.000 2.378 396 D HA -0.000 4.639 4.640 -0.001 0.000 0.222 396 D C 0.038 176.310 176.300 -0.046 0.000 0.980 396 D CA 0.676 54.680 54.000 0.006 0.000 0.907 396 D CB -0.064 40.673 40.800 -0.104 0.000 0.899 396 D HN 0.068 nan 8.370 nan 0.000 0.527 397 F N 0.000 120.035 119.950 0.141 0.000 2.286 397 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 397 F CA 0.000 58.094 58.000 0.157 0.000 1.383 397 F CB 0.000 39.105 39.000 0.175 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574