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 3oxu_1_B DATA FIRST_RESID 10 DATA SEQUENCE LIVTPSGAGE QNMIGMTPTV IAVHYLDETE QWEKFGLEKR QGALELIKKG DATA SEQUENCE YTQQLAFRQP SSAFAAFVKR APSTWLTAYV VKVFSLAVNL IAIDSQVLcG DATA SEQUENCE AVKWLILEKQ KPDGVFQEDA PVIHQEMIGG LRNNNEKDMA LTAFVLISLQ DATA SEQUENCE EAKDIcEEQV NSLPGSITKA GDFLEANYMN LQRSYTVAIA GYALAQMGRL DATA SEQUENCE KGPLLNKFLT TAKDKNRWED PGKQLYNVEA TSYALLALLQ LKDFDFVPPV DATA SEQUENCE VRWLNEQXXX GGGYGSTQAT FMVFQALAQY QKDAPDHQEL XXDVSLQLPS 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.876 176.870 0.010 0.000 1.165 10 L CA 0.000 54.847 54.840 0.011 0.000 0.813 10 L CB 0.000 42.068 42.059 0.015 0.000 0.961 11 I N 2.308 122.882 120.570 0.007 0.000 2.752 11 I HA 0.215 4.387 4.170 0.004 0.000 0.287 11 I C 0.150 176.277 176.117 0.017 0.000 1.188 11 I CA -0.440 60.862 61.300 0.004 0.000 1.427 11 I CB 0.658 38.652 38.000 -0.010 0.000 1.365 11 I HN 0.350 nan 8.210 nan 0.000 0.585 12 V N 2.995 122.918 119.914 0.015 0.000 2.439 12 V HA 0.482 4.605 4.120 0.004 0.000 0.271 12 V C 0.287 176.401 176.094 0.033 0.000 1.040 12 V CA -0.098 62.217 62.300 0.025 0.000 1.002 12 V CB 0.153 31.986 31.823 0.018 0.000 1.000 12 V HN 0.908 nan 8.190 nan 0.000 0.477 13 T N 2.980 117.567 114.554 0.056 0.000 2.916 13 T HA 0.767 5.119 4.350 0.004 0.000 0.305 13 T C -2.558 172.199 174.700 0.095 0.000 1.119 13 T CA -1.376 60.771 62.100 0.077 0.000 1.008 13 T CB 1.584 70.524 68.868 0.120 0.000 1.129 13 T HN 0.638 nan 8.240 nan 0.000 0.480 14 P HA 0.380 nan 4.420 nan 0.000 0.273 14 P C -0.270 177.154 177.300 0.206 0.000 1.250 14 P CA -0.651 62.491 63.100 0.070 0.000 0.793 14 P CB 0.325 31.954 31.700 -0.118 0.000 1.011 15 S N -1.581 114.275 115.700 0.260 0.000 2.272 15 S HA 0.417 4.889 4.470 0.004 0.000 0.207 15 S C 0.517 175.158 174.600 0.069 0.000 1.336 15 S CA -0.657 57.688 58.200 0.242 0.000 1.259 15 S CB -0.381 62.933 63.200 0.190 0.000 1.130 15 S HN 0.609 nan 8.310 nan 0.000 0.444 16 G N 0.959 109.808 108.800 0.082 0.000 2.690 16 G HA2 0.461 4.423 3.960 0.004 0.000 0.294 16 G HA3 0.461 4.423 3.960 0.004 0.000 0.294 16 G C 1.035 175.648 174.900 -0.479 0.000 0.793 16 G CA -0.166 44.599 45.100 -0.558 0.000 1.818 16 G HN 0.776 nan 8.290 nan 0.000 0.515 17 A N 2.351 124.839 122.820 -0.553 0.000 1.986 17 A HA -0.030 4.292 4.320 0.004 0.000 0.220 17 A C 2.605 179.623 177.584 -0.943 0.000 1.171 17 A CA 2.050 53.761 52.037 -0.543 0.000 0.640 17 A CB -0.416 18.407 19.000 -0.296 0.000 0.811 17 A HN 0.782 nan 8.150 nan 0.000 0.451 18 G N -0.936 107.085 108.800 -1.299 0.000 2.471 18 G HA2 -0.101 3.862 3.960 0.004 0.000 0.219 18 G HA3 -0.101 3.862 3.960 0.004 0.000 0.219 18 G C 1.383 176.034 174.900 -0.416 0.000 1.125 18 G CA 0.954 45.399 45.100 -1.091 0.000 0.775 18 G HN 0.695 nan 8.290 nan 0.000 0.548 19 E N -0.242 119.766 120.200 -0.320 0.000 2.099 19 E HA -0.002 4.350 4.350 0.004 0.000 0.191 19 E C 2.549 179.031 176.600 -0.197 0.000 0.962 19 E CA 0.232 56.547 56.400 -0.142 0.000 0.826 19 E CB -0.039 29.649 29.700 -0.020 0.000 0.788 19 E HN 0.394 nan 8.360 nan 0.000 0.461 20 Q N 0.845 120.457 119.800 -0.314 0.000 2.170 20 Q HA -0.174 4.168 4.340 0.004 0.000 0.203 20 Q C 1.889 177.785 176.000 -0.173 0.000 0.976 20 Q CA 1.251 56.871 55.803 -0.306 0.000 0.858 20 Q CB -0.164 28.372 28.738 -0.337 0.000 0.907 20 Q HN 0.115 nan 8.270 nan 0.000 0.433 21 N N -0.060 118.537 118.700 -0.172 0.000 2.223 21 N HA -0.144 4.599 4.740 0.004 0.000 0.185 21 N C 1.501 177.002 175.510 -0.015 0.000 1.016 21 N CA 1.114 54.121 53.050 -0.071 0.000 0.863 21 N CB 0.129 38.587 38.487 -0.048 0.000 0.983 21 N HN 0.096 nan 8.380 nan 0.000 0.429 22 M N -0.001 119.588 119.600 -0.018 0.000 2.200 22 M HA 0.029 4.511 4.480 0.004 0.000 0.265 22 M C 1.911 178.296 176.300 0.140 0.000 1.066 22 M CA 0.808 56.152 55.300 0.074 0.000 1.127 22 M CB -0.818 31.854 32.600 0.120 0.000 1.379 22 M HN 0.238 nan 8.290 nan 0.000 0.420 23 I N -0.190 120.414 120.570 0.057 0.000 2.163 23 I HA -0.219 3.954 4.170 0.004 0.000 0.243 23 I C 2.497 178.634 176.117 0.033 0.000 1.085 23 I CA 1.486 62.804 61.300 0.030 0.000 1.347 23 I CB -0.960 36.993 38.000 -0.078 0.000 1.044 23 I HN 0.326 nan 8.210 nan 0.000 0.408 24 G N 0.136 108.941 108.800 0.010 0.000 2.422 24 G HA2 -0.256 3.707 3.960 0.004 0.000 0.218 24 G HA3 -0.256 3.707 3.960 0.004 0.000 0.218 24 G C 1.741 176.668 174.900 0.044 0.000 1.140 24 G CA 0.426 45.537 45.100 0.018 0.000 0.775 24 G HN 0.272 nan 8.290 nan 0.000 0.545 25 M N 0.505 120.146 119.600 0.068 0.000 2.319 25 M HA -0.003 4.479 4.480 0.004 0.000 0.265 25 M C 2.545 178.900 176.300 0.090 0.000 1.068 25 M CA 1.204 56.555 55.300 0.085 0.000 1.118 25 M CB -0.075 32.590 32.600 0.108 0.000 1.395 25 M HN 0.187 nan 8.290 nan 0.000 0.435 26 T N 1.281 115.908 114.554 0.123 0.000 2.652 26 T HA -0.085 4.267 4.350 0.004 0.000 0.267 26 T C -0.922 173.812 174.700 0.056 0.000 1.039 26 T CA 1.478 63.683 62.100 0.175 0.000 1.153 26 T CB -1.410 67.633 68.868 0.291 0.000 0.863 26 T HN 0.315 nan 8.240 nan 0.000 0.428 27 P HA -0.037 nan 4.420 nan 0.000 0.215 27 P C 1.580 178.811 177.300 -0.116 0.000 1.153 27 P CA 1.254 64.278 63.100 -0.126 0.000 0.853 27 P CB -0.306 31.338 31.700 -0.094 0.000 0.788 28 T N -0.878 113.657 114.554 -0.031 0.000 2.777 28 T HA -0.075 4.277 4.350 0.004 0.000 0.266 28 T C 1.885 176.590 174.700 0.009 0.000 1.040 28 T CA 1.121 63.222 62.100 0.001 0.000 1.141 28 T CB -1.063 67.829 68.868 0.039 0.000 0.868 28 T HN -0.113 nan 8.240 nan 0.000 0.444 29 V N 1.067 120.990 119.914 0.014 0.000 2.307 29 V HA -0.082 4.040 4.120 0.004 0.000 0.245 29 V C 2.347 178.429 176.094 -0.020 0.000 1.045 29 V CA 1.247 63.559 62.300 0.020 0.000 1.024 29 V CB -0.483 31.365 31.823 0.041 0.000 0.651 29 V HN 0.335 nan 8.190 nan 0.000 0.449 30 I N 0.266 120.766 120.570 -0.117 0.000 2.439 30 I HA -0.047 4.125 4.170 0.004 0.000 0.251 30 I C 2.345 178.439 176.117 -0.039 0.000 1.139 30 I CA 1.320 62.506 61.300 -0.191 0.000 1.438 30 I CB -0.497 37.246 38.000 -0.428 0.000 1.085 30 I HN 0.169 nan 8.210 nan 0.000 0.427 31 A N -0.439 122.303 122.820 -0.130 0.000 1.877 31 A HA -0.156 4.166 4.320 0.004 0.000 0.216 31 A C 2.379 179.945 177.584 -0.029 0.000 1.186 31 A CA 2.122 54.107 52.037 -0.086 0.000 0.620 31 A CB -1.137 17.755 19.000 -0.181 0.000 0.822 31 A HN 0.261 nan 8.150 nan 0.000 0.443 32 V N -0.543 119.399 119.914 0.048 0.000 2.358 32 V HA -0.262 3.861 4.120 0.004 0.000 0.246 32 V C 2.448 178.647 176.094 0.175 0.000 1.047 32 V CA 2.472 64.885 62.300 0.189 0.000 1.035 32 V CB -1.017 30.955 31.823 0.248 0.000 0.658 32 V HN 0.844 nan 8.190 nan 0.000 0.452 33 H N -0.494 118.602 119.070 0.044 0.000 2.289 33 H HA -0.308 4.250 4.556 0.004 0.000 0.296 33 H C 2.146 177.482 175.328 0.014 0.000 1.091 33 H CA 2.745 58.803 56.048 0.017 0.000 1.274 33 H CB -0.527 29.209 29.762 -0.044 0.000 1.364 33 H HN 0.517 nan 8.280 nan 0.000 0.490 34 Y N 0.316 120.558 120.300 -0.097 0.000 2.128 34 Y HA -0.197 4.355 4.550 0.004 0.000 0.284 34 Y C 2.295 178.031 175.900 -0.272 0.000 1.154 34 Y CA 1.908 59.907 58.100 -0.169 0.000 1.149 34 Y CB -0.366 38.110 38.460 0.025 0.000 0.976 34 Y HN 0.240 nan 8.280 nan 0.000 0.505 35 L N -0.257 120.810 121.223 -0.259 0.000 2.093 35 L HA -0.182 4.161 4.340 0.004 0.000 0.208 35 L C 1.971 178.625 176.870 -0.360 0.000 1.085 35 L CA 1.285 55.774 54.840 -0.584 0.000 0.755 35 L CB -0.529 40.709 42.059 -1.368 0.000 0.904 35 L HN 0.205 nan 8.230 nan 0.000 0.435 36 D N -0.205 120.162 120.400 -0.055 0.000 2.097 36 D HA -0.159 4.484 4.640 0.004 0.000 0.197 36 D C 2.230 178.464 176.300 -0.111 0.000 0.984 36 D CA 0.981 55.035 54.000 0.089 0.000 0.826 36 D CB -0.005 40.859 40.800 0.106 0.000 0.973 36 D HN 0.177 nan 8.370 nan 0.000 0.460 37 E N -0.138 119.887 120.200 -0.291 0.000 2.106 37 E HA -0.091 4.261 4.350 0.004 0.000 0.192 37 E C 2.046 178.456 176.600 -0.318 0.000 0.984 37 E CA 1.321 57.522 56.400 -0.332 0.000 0.806 37 E CB -0.370 29.029 29.700 -0.501 0.000 0.750 37 E HN 0.440 nan 8.360 nan 0.000 0.458 38 T N -1.836 112.455 114.554 -0.438 0.000 3.107 38 T HA 0.069 4.422 4.350 0.004 0.000 0.249 38 T C 0.234 174.794 174.700 -0.234 0.000 1.096 38 T CA -0.008 61.846 62.100 -0.409 0.000 1.012 38 T CB -0.145 68.328 68.868 -0.658 0.000 0.977 38 T HN 0.111 nan 8.240 nan 0.000 0.527 39 E N 1.087 121.189 120.200 -0.163 0.000 2.210 39 E HA -0.219 4.133 4.350 0.004 0.000 0.201 39 E C -0.089 176.495 176.600 -0.027 0.000 1.339 39 E CA 0.299 56.677 56.400 -0.037 0.000 0.699 39 E CB -1.558 28.134 29.700 -0.014 0.000 1.126 39 E HN 0.728 nan 8.360 nan 0.000 0.355 40 Q N -1.294 118.449 119.800 -0.094 0.000 2.135 40 Q HA 0.085 4.427 4.340 0.004 0.000 0.222 40 Q C 0.794 176.788 176.000 -0.010 0.000 0.808 40 Q CA -0.342 55.427 55.803 -0.057 0.000 1.049 40 Q CB 0.237 28.915 28.738 -0.100 0.000 1.168 40 Q HN 0.483 nan 8.270 nan 0.000 0.483 41 W N 1.423 122.752 121.300 0.049 0.000 2.392 41 W HA -0.155 4.507 4.660 0.004 0.000 0.279 41 W C 1.639 178.238 176.519 0.134 0.000 1.225 41 W CA 0.988 58.397 57.345 0.107 0.000 1.233 41 W CB 0.367 29.863 29.460 0.060 0.000 1.122 41 W HN 0.291 nan 8.180 nan 0.000 0.561 42 E N 0.403 120.777 120.200 0.291 0.000 2.023 42 E HA -0.227 4.125 4.350 0.004 0.000 0.196 42 E C 2.144 178.846 176.600 0.170 0.000 1.003 42 E CA 1.536 58.053 56.400 0.195 0.000 0.809 42 E CB -0.244 29.530 29.700 0.124 0.000 0.755 42 E HN -0.078 nan 8.360 nan 0.000 0.449 43 K N 0.027 120.516 120.400 0.148 0.000 2.057 43 K HA -0.140 4.182 4.320 0.004 0.000 0.207 43 K C 2.112 178.802 176.600 0.150 0.000 1.049 43 K CA 1.044 57.404 56.287 0.122 0.000 0.931 43 K CB -0.704 31.857 32.500 0.102 0.000 0.714 43 K HN 0.159 nan 8.250 nan 0.000 0.440 44 F N 0.657 120.640 119.950 0.054 0.000 2.186 44 F HA 0.031 4.560 4.527 0.004 0.000 0.299 44 F C 0.628 176.510 175.800 0.138 0.000 1.090 44 F CA 1.580 59.611 58.000 0.053 0.000 1.307 44 F CB 0.346 39.308 39.000 -0.063 0.000 1.019 44 F HN 0.227 nan 8.300 nan 0.000 0.489 45 G N 0.749 109.760 108.800 0.350 0.000 2.881 45 G HA2 -0.099 3.864 3.960 0.004 0.000 0.597 45 G HA3 -0.099 3.864 3.960 0.004 0.000 0.597 45 G C -0.025 175.143 174.900 0.446 0.000 1.188 45 G CA -0.174 45.086 45.100 0.266 0.000 1.218 45 G HN 0.374 nan 8.290 nan 0.000 0.544 46 L N 1.620 123.030 121.223 0.312 0.000 2.187 46 L HA 0.058 4.400 4.340 0.004 0.000 0.213 46 L C 2.409 179.282 176.870 0.005 0.000 1.100 46 L CA 2.964 57.899 54.840 0.158 0.000 0.765 46 L CB -0.274 41.823 42.059 0.063 0.000 0.904 46 L HN 0.718 nan 8.230 nan 0.000 0.437 47 E N -0.462 119.774 120.200 0.060 0.000 2.333 47 E HA -0.194 4.158 4.350 0.004 0.000 0.198 47 E C 1.809 178.430 176.600 0.035 0.000 1.007 47 E CA 1.148 57.559 56.400 0.020 0.000 0.845 47 E CB -0.448 29.270 29.700 0.031 0.000 0.766 47 E HN 0.502 nan 8.360 nan 0.000 0.507 48 K N 0.414 120.898 120.400 0.139 0.000 2.365 48 K HA 0.076 4.398 4.320 0.004 0.000 0.197 48 K C 2.056 178.721 176.600 0.108 0.000 1.042 48 K CA 0.302 56.728 56.287 0.232 0.000 0.987 48 K CB 0.036 32.849 32.500 0.522 0.000 0.779 48 K HN 0.015 nan 8.250 nan 0.000 0.484 49 R N 1.590 121.916 120.500 -0.289 0.000 2.083 49 R HA -0.226 4.117 4.340 0.004 0.000 0.237 49 R C 2.406 178.549 176.300 -0.262 0.000 1.137 49 R CA 1.776 57.458 56.100 -0.697 0.000 0.951 49 R CB -0.047 29.454 30.300 -1.331 0.000 0.851 49 R HN 0.024 nan 8.270 nan 0.000 0.434 50 Q N -0.171 119.514 119.800 -0.192 0.000 2.096 50 Q HA -0.101 4.241 4.340 0.004 0.000 0.204 50 Q C 1.813 177.787 176.000 -0.043 0.000 0.982 50 Q CA 2.274 58.012 55.803 -0.109 0.000 0.850 50 Q CB -0.773 27.914 28.738 -0.085 0.000 0.901 50 Q HN 0.474 nan 8.270 nan 0.000 0.422 51 G N -0.403 108.394 108.800 -0.006 0.000 2.422 51 G HA2 -0.123 3.840 3.960 0.004 0.000 0.218 51 G HA3 -0.123 3.840 3.960 0.004 0.000 0.218 51 G C 1.456 176.388 174.900 0.053 0.000 1.140 51 G CA 0.821 45.939 45.100 0.031 0.000 0.775 51 G HN 0.532 nan 8.290 nan 0.000 0.545 52 A N 0.542 123.409 122.820 0.079 0.000 1.898 52 A HA 0.097 4.419 4.320 0.004 0.000 0.216 52 A C 2.304 179.926 177.584 0.063 0.000 1.181 52 A CA 1.252 53.355 52.037 0.110 0.000 0.620 52 A CB -0.401 18.725 19.000 0.210 0.000 0.819 52 A HN 0.273 nan 8.150 nan 0.000 0.442 53 L N 0.052 121.287 121.223 0.021 0.000 2.079 53 L HA -0.176 4.166 4.340 0.004 0.000 0.210 53 L C 2.314 179.184 176.870 -0.001 0.000 1.081 53 L CA 2.105 56.942 54.840 -0.005 0.000 0.752 53 L CB -0.952 41.080 42.059 -0.044 0.000 0.896 53 L HN 0.499 nan 8.230 nan 0.000 0.433 54 E N -1.129 119.075 120.200 0.007 0.000 2.152 54 E HA -0.160 4.193 4.350 0.004 0.000 0.192 54 E C 2.329 178.947 176.600 0.030 0.000 0.983 54 E CA 0.412 56.819 56.400 0.013 0.000 0.818 54 E CB -0.090 29.617 29.700 0.012 0.000 0.758 54 E HN 0.376 nan 8.360 nan 0.000 0.467 55 L N 0.799 122.046 121.223 0.040 0.000 2.056 55 L HA -0.171 4.171 4.340 0.004 0.000 0.207 55 L C 2.207 179.110 176.870 0.055 0.000 1.078 55 L CA 1.135 56.005 54.840 0.051 0.000 0.749 55 L CB -0.111 41.984 42.059 0.059 0.000 0.901 55 L HN 0.216 nan 8.230 nan 0.000 0.433 56 I N -0.125 120.475 120.570 0.049 0.000 2.226 56 I HA -0.359 3.813 4.170 0.004 0.000 0.245 56 I C 2.626 178.775 176.117 0.054 0.000 1.100 56 I CA 1.347 62.676 61.300 0.049 0.000 1.374 56 I CB -0.344 37.672 38.000 0.026 0.000 1.057 56 I HN 0.276 nan 8.210 nan 0.000 0.413 57 K N 1.537 121.957 120.400 0.034 0.000 2.097 57 K HA -0.206 4.117 4.320 0.004 0.000 0.206 57 K C 2.083 178.753 176.600 0.116 0.000 1.049 57 K CA 1.444 57.764 56.287 0.055 0.000 0.933 57 K CB 0.053 32.563 32.500 0.017 0.000 0.717 57 K HN 0.236 nan 8.250 nan 0.000 0.442 58 K N -0.327 120.121 120.400 0.081 0.000 2.026 58 K HA -0.106 4.217 4.320 0.004 0.000 0.208 58 K C 2.210 178.864 176.600 0.090 0.000 1.048 58 K CA 1.424 57.757 56.287 0.076 0.000 0.929 58 K CB -0.331 32.205 32.500 0.059 0.000 0.713 58 K HN 0.330 nan 8.250 nan 0.000 0.439 59 G N 0.662 109.524 108.800 0.102 0.000 2.446 59 G HA2 -0.312 3.650 3.960 0.004 0.000 0.217 59 G HA3 -0.312 3.650 3.960 0.004 0.000 0.217 59 G C 1.440 176.430 174.900 0.150 0.000 1.168 59 G CA 0.998 46.169 45.100 0.118 0.000 0.771 59 G HN 0.355 nan 8.290 nan 0.000 0.551 60 Y N 1.983 122.283 120.300 0.000 0.000 2.145 60 Y HA -0.163 4.389 4.550 0.004 0.000 0.286 60 Y C 3.008 178.894 175.900 -0.023 0.000 1.145 60 Y CA 2.419 60.452 58.100 -0.111 0.000 1.148 60 Y CB -0.588 37.676 38.460 -0.327 0.000 0.981 60 Y HN 0.183 nan 8.280 nan 0.000 0.507 61 T N 0.683 115.180 114.554 -0.095 0.000 2.746 61 T HA -0.215 4.138 4.350 0.004 0.000 0.267 61 T C 1.745 176.393 174.700 -0.088 0.000 1.039 61 T CA 1.751 63.754 62.100 -0.161 0.000 1.142 61 T CB -0.303 68.572 68.868 0.010 0.000 0.866 61 T HN 0.470 nan 8.240 nan 0.000 0.444 62 Q N 0.356 120.166 119.800 0.017 0.000 2.135 62 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 62 Q C 2.493 178.609 176.000 0.193 0.000 0.981 62 Q CA 1.295 57.155 55.803 0.096 0.000 0.856 62 Q CB -0.171 28.645 28.738 0.131 0.000 0.902 62 Q HN 0.375 nan 8.270 nan 0.000 0.425 63 Q N 0.775 120.682 119.800 0.177 0.000 2.167 63 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 63 Q C 1.794 178.017 176.000 0.372 0.000 0.970 63 Q CA 1.072 57.067 55.803 0.319 0.000 0.855 63 Q CB -0.154 28.752 28.738 0.281 0.000 0.911 63 Q HN 0.393 nan 8.270 nan 0.000 0.438 64 L N -0.346 120.944 121.223 0.112 0.000 2.189 64 L HA -0.205 4.137 4.340 0.004 0.000 0.214 64 L C 2.152 179.025 176.870 0.004 0.000 1.097 64 L CA 1.076 55.951 54.840 0.059 0.000 0.764 64 L CB -0.765 41.210 42.059 -0.140 0.000 0.900 64 L HN 0.269 nan 8.230 nan 0.000 0.436 65 A N -0.818 121.945 122.820 -0.094 0.000 2.168 65 A HA -0.068 4.254 4.320 0.004 0.000 0.215 65 A C 1.567 178.808 177.584 -0.571 0.000 1.152 65 A CA 0.904 52.725 52.037 -0.359 0.000 0.716 65 A CB -0.470 18.228 19.000 -0.502 0.000 0.794 65 A HN 0.393 nan 8.150 nan 0.000 0.465 66 F N -0.566 119.431 119.950 0.078 0.000 2.664 66 F HA 0.273 4.802 4.527 0.003 0.000 0.303 66 F C 1.032 176.785 175.800 -0.078 0.000 1.092 66 F CA -0.313 57.731 58.000 0.074 0.000 1.305 66 F CB 0.168 39.262 39.000 0.156 0.000 1.054 66 F HN 0.025 nan 8.300 nan 0.000 0.565 67 R N 2.179 122.599 120.500 -0.133 0.000 2.316 67 R HA 0.161 4.504 4.340 0.004 0.000 0.314 67 R C -0.095 175.945 176.300 -0.434 0.000 1.069 67 R CA 0.024 55.705 56.100 -0.699 0.000 0.959 67 R CB 0.441 30.486 30.300 -0.424 0.000 0.987 67 R HN 0.306 nan 8.270 nan 0.000 0.446 68 Q N 4.449 123.953 119.800 -0.493 0.000 2.199 68 Q HA 0.196 4.538 4.340 0.004 0.000 0.232 68 Q C -1.712 174.133 176.000 -0.260 0.000 0.969 68 Q CA -1.997 53.629 55.803 -0.295 0.000 0.925 68 Q CB 1.096 29.678 28.738 -0.260 0.000 1.198 68 Q HN 0.476 nan 8.270 nan 0.000 0.494 69 P HA -0.172 nan 4.420 nan 0.000 0.221 69 P C 0.982 178.215 177.300 -0.112 0.000 1.145 69 P CA 1.348 64.379 63.100 -0.113 0.000 0.795 69 P CB 0.153 31.813 31.700 -0.067 0.000 0.775 70 S N -2.654 112.953 115.700 -0.155 0.000 2.515 70 S HA -0.004 4.468 4.470 0.004 0.000 0.231 70 S C 1.191 175.663 174.600 -0.212 0.000 0.987 70 S CA 0.771 58.891 58.200 -0.134 0.000 0.936 70 S CB -0.904 62.181 63.200 -0.191 0.000 0.766 70 S HN 0.024 nan 8.310 nan 0.000 0.528 71 S N -0.571 114.948 115.700 -0.302 0.000 2.931 71 S HA -0.111 4.361 4.470 0.004 0.000 0.271 71 S C 0.344 174.611 174.600 -0.554 0.000 1.309 71 S CA 0.544 58.550 58.200 -0.322 0.000 1.181 71 S CB -2.018 61.129 63.200 -0.088 0.000 1.435 71 S HN 1.272 nan 8.310 nan 0.000 0.670 72 A N -0.128 122.175 122.820 -0.861 0.000 2.256 72 A HA 0.855 5.177 4.320 0.004 0.000 0.318 72 A C -0.468 176.598 177.584 -0.863 0.000 1.103 72 A CA -0.254 51.151 52.037 -1.053 0.000 0.860 72 A CB 0.554 18.250 19.000 -2.172 0.000 1.182 72 A HN 0.281 nan 8.150 nan 0.000 0.501 73 F N -0.767 118.965 119.950 -0.364 0.000 2.532 73 F HA 0.691 5.220 4.527 0.004 0.000 0.321 73 F C 0.524 176.274 175.800 -0.083 0.000 1.089 73 F CA 0.027 57.937 58.000 -0.149 0.000 0.926 73 F CB 2.403 41.338 39.000 -0.107 0.000 1.168 73 F HN 0.779 nan 8.300 nan 0.000 0.459 74 A N 0.901 123.813 122.820 0.153 0.000 2.566 74 A HA 0.759 5.081 4.320 0.004 0.000 0.292 74 A C 0.421 178.049 177.584 0.074 0.000 1.112 74 A CA -0.156 51.954 52.037 0.121 0.000 0.707 74 A CB 0.982 20.051 19.000 0.115 0.000 1.302 74 A HN 0.951 nan 8.150 nan 0.000 0.409 75 A N -0.040 122.764 122.820 -0.026 0.000 1.948 75 A HA 0.260 4.583 4.320 0.004 0.000 0.220 75 A C 0.296 177.604 177.584 -0.459 0.000 1.177 75 A CA 1.651 53.505 52.037 -0.305 0.000 0.636 75 A CB -0.480 18.320 19.000 -0.333 0.000 0.815 75 A HN 0.773 nan 8.150 nan 0.000 0.449 76 F N -2.911 117.117 119.950 0.130 0.000 2.576 76 F HA 0.401 4.930 4.527 0.003 0.000 0.313 76 F C 1.038 176.948 175.800 0.183 0.000 1.078 76 F CA -0.468 57.647 58.000 0.192 0.000 0.921 76 F CB 1.905 40.973 39.000 0.115 0.000 1.232 76 F HN -0.082 nan 8.300 nan 0.000 0.459 77 V N -0.657 119.481 119.914 0.374 0.000 2.759 77 V HA -0.065 4.058 4.120 0.004 0.000 0.256 77 V C 1.084 177.255 176.094 0.129 0.000 1.080 77 V CA 1.503 63.914 62.300 0.185 0.000 1.101 77 V CB -0.710 31.162 31.823 0.081 0.000 0.698 77 V HN 0.768 nan 8.190 nan 0.000 0.477 78 K N 0.485 120.975 120.400 0.151 0.000 2.410 78 K HA 0.295 4.617 4.320 0.004 0.000 0.200 78 K C 0.745 177.402 176.600 0.094 0.000 1.023 78 K CA -0.198 56.139 56.287 0.082 0.000 1.149 78 K CB 0.237 32.756 32.500 0.031 0.000 0.859 78 K HN 0.525 nan 8.250 nan 0.000 0.514 79 R N 0.719 121.316 120.500 0.161 0.000 2.604 79 R HA 0.458 4.801 4.340 0.004 0.000 0.287 79 R C -0.857 175.515 176.300 0.120 0.000 0.970 79 R CA -0.504 55.689 56.100 0.156 0.000 0.946 79 R CB 1.209 31.663 30.300 0.256 0.000 1.127 79 R HN 0.034 nan 8.270 nan 0.000 0.473 80 A N 5.205 128.088 122.820 0.105 0.000 2.498 80 A HA 0.283 4.605 4.320 0.004 0.000 0.239 80 A C -2.086 175.567 177.584 0.116 0.000 1.068 80 A CA -1.167 50.933 52.037 0.105 0.000 0.766 80 A CB -0.180 18.888 19.000 0.113 0.000 1.003 80 A HN 0.587 nan 8.150 nan 0.000 0.497 81 P HA 0.084 nan 4.420 nan 0.000 0.271 81 P C -0.164 177.257 177.300 0.201 0.000 1.216 81 P CA 0.047 63.177 63.100 0.050 0.000 0.776 81 P CB 0.919 32.487 31.700 -0.220 0.000 0.881 82 S N 1.612 117.429 115.700 0.195 0.000 2.513 82 S HA 0.173 4.646 4.470 0.004 0.000 0.276 82 S C 1.379 176.213 174.600 0.390 0.000 1.254 82 S CA -0.283 58.082 58.200 0.275 0.000 1.053 82 S CB -0.089 63.258 63.200 0.245 0.000 0.958 82 S HN 0.395 nan 8.310 nan 0.000 0.491 83 T N 4.570 119.385 114.554 0.434 0.000 2.746 83 T HA -0.109 4.244 4.350 0.004 0.000 0.267 83 T C 1.204 176.102 174.700 0.331 0.000 1.039 83 T CA 1.550 63.907 62.100 0.429 0.000 1.142 83 T CB -0.432 68.604 68.868 0.281 0.000 0.866 83 T HN 0.879 nan 8.240 nan 0.000 0.444 84 W N 1.446 122.827 121.300 0.135 0.000 2.355 84 W HA -0.062 4.600 4.660 0.004 0.000 0.309 84 W C 1.970 178.571 176.519 0.136 0.000 1.206 84 W CA 0.600 57.989 57.345 0.073 0.000 1.284 84 W CB -0.581 28.810 29.460 -0.116 0.000 1.145 84 W HN 0.128 nan 8.180 nan 0.000 0.502 85 L N 0.664 122.137 121.223 0.417 0.000 2.017 85 L HA -0.187 4.155 4.340 0.004 0.000 0.208 85 L C 2.321 179.192 176.870 0.001 0.000 1.073 85 L CA 2.812 57.797 54.840 0.242 0.000 0.745 85 L CB -1.363 40.868 42.059 0.287 0.000 0.894 85 L HN -0.048 nan 8.230 nan 0.000 0.432 86 T N -0.162 114.453 114.554 0.102 0.000 2.746 86 T HA -0.159 4.193 4.350 0.004 0.000 0.267 86 T C 1.881 176.553 174.700 -0.046 0.000 1.039 86 T CA 1.366 63.524 62.100 0.097 0.000 1.142 86 T CB -0.539 68.466 68.868 0.228 0.000 0.866 86 T HN 0.528 nan 8.240 nan 0.000 0.444 87 A N 0.276 123.064 122.820 -0.054 0.000 1.969 87 A HA -0.061 4.261 4.320 0.004 0.000 0.218 87 A C 2.086 179.482 177.584 -0.313 0.000 1.169 87 A CA 1.227 53.156 52.037 -0.180 0.000 0.635 87 A CB -0.874 18.035 19.000 -0.152 0.000 0.810 87 A HN 0.547 nan 8.150 nan 0.000 0.445 88 Y N 0.635 120.621 120.300 -0.525 0.000 2.200 88 Y HA -0.149 4.403 4.550 0.004 0.000 0.290 88 Y C 2.389 177.973 175.900 -0.526 0.000 1.137 88 Y CA 1.535 59.269 58.100 -0.610 0.000 1.163 88 Y CB -0.448 37.462 38.460 -0.918 0.000 0.988 88 Y HN 0.070 nan 8.280 nan 0.000 0.518 89 V N -0.969 118.566 119.914 -0.631 0.000 2.287 89 V HA -0.339 3.783 4.120 0.004 0.000 0.248 89 V C 2.428 177.987 176.094 -0.892 0.000 1.053 89 V CA 1.843 63.542 62.300 -1.003 0.000 1.027 89 V CB -1.080 29.949 31.823 -1.323 0.000 0.646 89 V HN 0.304 nan 8.190 nan 0.000 0.447 90 V N -0.141 119.453 119.914 -0.533 0.000 2.332 90 V HA -0.340 3.782 4.120 0.004 0.000 0.248 90 V C 2.435 178.375 176.094 -0.257 0.000 1.055 90 V CA 2.559 64.682 62.300 -0.294 0.000 1.038 90 V CB -0.670 31.040 31.823 -0.188 0.000 0.651 90 V HN 0.578 nan 8.190 nan 0.000 0.450 91 K N -0.233 119.946 120.400 -0.367 0.000 2.001 91 K HA -0.140 4.182 4.320 0.004 0.000 0.208 91 K C 2.097 178.566 176.600 -0.219 0.000 1.048 91 K CA 1.663 57.763 56.287 -0.311 0.000 0.932 91 K CB -0.184 32.040 32.500 -0.459 0.000 0.715 91 K HN 0.310 nan 8.250 nan 0.000 0.437 92 V N 1.204 120.882 119.914 -0.393 0.000 2.295 92 V HA -0.239 3.884 4.120 0.004 0.000 0.246 92 V C 2.281 178.433 176.094 0.098 0.000 1.049 92 V CA 1.645 63.846 62.300 -0.166 0.000 1.024 92 V CB -0.604 31.007 31.823 -0.354 0.000 0.648 92 V HN 0.255 nan 8.190 nan 0.000 0.447 93 F N 0.839 120.698 119.950 -0.153 0.000 2.216 93 F HA -0.115 4.415 4.527 0.004 0.000 0.300 93 F C 2.709 178.464 175.800 -0.076 0.000 1.085 93 F CA 1.249 59.202 58.000 -0.078 0.000 1.326 93 F CB -1.420 37.563 39.000 -0.028 0.000 1.027 93 F HN 0.110 nan 8.300 nan 0.000 0.497 94 S N 0.150 115.915 115.700 0.108 0.000 2.368 94 S HA -0.149 4.323 4.470 0.004 0.000 0.225 94 S C 2.038 176.649 174.600 0.018 0.000 1.030 94 S CA 0.748 58.971 58.200 0.038 0.000 0.999 94 S CB -0.467 62.730 63.200 -0.004 0.000 0.844 94 S HN 0.135 nan 8.310 nan 0.000 0.459 95 L N 1.025 122.252 121.223 0.007 0.000 2.275 95 L HA 0.102 4.444 4.340 0.004 0.000 0.215 95 L C 2.154 179.029 176.870 0.008 0.000 1.119 95 L CA 1.008 55.831 54.840 -0.027 0.000 0.790 95 L CB -0.995 40.994 42.059 -0.116 0.000 0.919 95 L HN 0.316 nan 8.230 nan 0.000 0.443 96 A N -1.522 121.301 122.820 0.006 0.000 2.267 96 A HA 0.098 4.421 4.320 0.004 0.000 0.213 96 A C 2.114 179.650 177.584 -0.079 0.000 1.192 96 A CA 0.679 52.696 52.037 -0.034 0.000 0.851 96 A CB -0.488 18.471 19.000 -0.069 0.000 0.881 96 A HN 0.239 nan 8.150 nan 0.000 0.494 97 V N -1.514 118.366 119.914 -0.056 0.000 2.469 97 V HA -0.247 3.876 4.120 0.004 0.000 0.251 97 V C 1.103 177.154 176.094 -0.072 0.000 1.064 97 V CA 2.416 64.670 62.300 -0.077 0.000 1.066 97 V CB -1.102 30.699 31.823 -0.037 0.000 0.667 97 V HN 0.595 nan 8.190 nan 0.000 0.461 98 N N -0.351 118.324 118.700 -0.042 0.000 2.235 98 N HA 0.414 5.156 4.740 0.004 0.000 0.209 98 N C 1.218 176.704 175.510 -0.039 0.000 1.122 98 N CA -0.004 53.025 53.050 -0.036 0.000 0.845 98 N CB 0.467 38.945 38.487 -0.014 0.000 1.004 98 N HN 0.424 nan 8.380 nan 0.000 0.499 99 L N 0.149 121.341 121.223 -0.051 0.000 2.316 99 L HA 0.366 4.708 4.340 0.004 0.000 0.207 99 L C 0.684 177.501 176.870 -0.089 0.000 1.070 99 L CA 0.513 55.322 54.840 -0.051 0.000 0.820 99 L CB 0.079 42.122 42.059 -0.026 0.000 0.992 99 L HN 0.172 nan 8.230 nan 0.000 0.466 100 I N -4.442 116.043 120.570 -0.141 0.000 3.279 100 I HA 0.663 4.835 4.170 0.004 0.000 0.315 100 I C -0.588 175.386 176.117 -0.238 0.000 1.187 100 I CA -1.240 59.948 61.300 -0.186 0.000 0.953 100 I CB 1.884 39.742 38.000 -0.237 0.000 1.279 100 I HN -0.250 nan 8.210 nan 0.000 0.465 101 A N 3.557 126.230 122.820 -0.244 0.000 2.410 101 A HA 0.543 4.865 4.320 0.004 0.000 0.292 101 A C -0.234 177.102 177.584 -0.415 0.000 1.232 101 A CA -0.177 51.720 52.037 -0.234 0.000 0.893 101 A CB -0.564 18.355 19.000 -0.135 0.000 1.131 101 A HN 0.466 nan 8.150 nan 0.000 0.530 102 I N 2.934 123.280 120.570 -0.374 0.000 2.315 102 I HA 0.126 4.298 4.170 0.004 0.000 0.291 102 I C 0.213 176.259 176.117 -0.118 0.000 1.006 102 I CA -0.454 60.592 61.300 -0.424 0.000 1.265 102 I CB 1.145 38.960 38.000 -0.309 0.000 1.387 102 I HN 0.593 nan 8.210 nan 0.000 0.475 103 D N 4.267 124.688 120.400 0.036 0.000 2.417 103 D HA 0.014 4.657 4.640 0.004 0.000 0.250 103 D C 1.020 177.380 176.300 0.101 0.000 1.166 103 D CA 0.504 54.560 54.000 0.093 0.000 0.881 103 D CB 1.181 42.073 40.800 0.154 0.000 1.164 103 D HN 0.426 nan 8.370 nan 0.000 0.467 104 S N 2.703 118.442 115.700 0.066 0.000 2.402 104 S HA -0.142 4.331 4.470 0.004 0.000 0.229 104 S C 1.721 176.373 174.600 0.087 0.000 1.021 104 S CA 0.827 59.068 58.200 0.068 0.000 0.974 104 S CB 0.046 63.271 63.200 0.041 0.000 0.800 104 S HN 0.579 nan 8.310 nan 0.000 0.484 105 Q N 0.177 120.027 119.800 0.083 0.000 2.167 105 Q HA -0.060 4.282 4.340 0.004 0.000 0.202 105 Q C 2.157 178.225 176.000 0.113 0.000 0.970 105 Q CA 1.150 57.002 55.803 0.082 0.000 0.855 105 Q CB -0.217 28.557 28.738 0.061 0.000 0.911 105 Q HN 0.401 nan 8.270 nan 0.000 0.438 106 V N 0.907 120.916 119.914 0.159 0.000 2.283 106 V HA -0.235 3.888 4.120 0.004 0.000 0.243 106 V C 2.140 178.405 176.094 0.285 0.000 1.039 106 V CA 1.390 63.833 62.300 0.239 0.000 1.016 106 V CB -0.506 31.518 31.823 0.334 0.000 0.650 106 V HN 0.271 nan 8.190 nan 0.000 0.449 107 L N -0.006 121.383 121.223 0.276 0.000 1.994 107 L HA -0.164 4.179 4.340 0.004 0.000 0.208 107 L C 2.289 179.254 176.870 0.157 0.000 1.071 107 L CA 2.312 57.297 54.840 0.242 0.000 0.745 107 L CB -0.722 41.458 42.059 0.201 0.000 0.892 107 L HN 0.382 nan 8.230 nan 0.000 0.431 108 c N -0.214 118.461 118.600 0.126 0.000 2.468 108 c HA 0.149 4.721 4.570 0.004 0.000 0.277 108 c C 2.706 176.861 174.090 0.109 0.000 1.400 108 c CA 0.151 56.538 56.329 0.097 0.000 1.770 108 c CB -1.744 40.810 42.510 0.073 0.000 1.905 108 c HN 0.749 nan 8.230 nan 0.000 0.519 109 G N 0.874 109.745 108.800 0.118 0.000 2.418 109 G HA2 -0.029 3.934 3.960 0.004 0.000 0.217 109 G HA3 -0.029 3.934 3.960 0.004 0.000 0.217 109 G C 1.857 176.851 174.900 0.156 0.000 1.158 109 G CA 1.022 46.191 45.100 0.115 0.000 0.771 109 G HN 0.577 nan 8.290 nan 0.000 0.545 110 A N 0.084 123.007 122.820 0.172 0.000 1.898 110 A HA 0.136 4.459 4.320 0.004 0.000 0.216 110 A C 2.591 180.321 177.584 0.244 0.000 1.181 110 A CA 1.634 53.800 52.037 0.216 0.000 0.620 110 A CB -0.605 18.538 19.000 0.239 0.000 0.819 110 A HN 0.228 nan 8.150 nan 0.000 0.442 111 V N 0.251 120.258 119.914 0.156 0.000 2.287 111 V HA -0.288 3.834 4.120 0.004 0.000 0.248 111 V C 2.571 178.750 176.094 0.143 0.000 1.053 111 V CA 2.502 64.870 62.300 0.113 0.000 1.027 111 V CB -0.593 31.269 31.823 0.065 0.000 0.646 111 V HN 0.705 nan 8.190 nan 0.000 0.447 112 K N -1.335 119.157 120.400 0.153 0.000 2.097 112 K HA -0.251 4.072 4.320 0.004 0.000 0.205 112 K C 1.978 178.686 176.600 0.180 0.000 1.050 112 K CA 1.768 58.138 56.287 0.138 0.000 0.938 112 K CB -0.306 32.264 32.500 0.116 0.000 0.718 112 K HN 0.584 nan 8.250 nan 0.000 0.442 113 W N 1.320 122.648 121.300 0.046 0.000 2.358 113 W HA -0.168 4.495 4.660 0.005 0.000 0.303 113 W C 1.284 177.848 176.519 0.076 0.000 1.208 113 W CA 1.325 58.699 57.345 0.049 0.000 1.274 113 W CB -0.208 29.275 29.460 0.038 0.000 1.138 113 W HN 0.002 nan 8.180 nan 0.000 0.515 114 L N 0.262 121.595 121.223 0.183 0.000 2.042 114 L HA -0.261 4.081 4.340 0.004 0.000 0.210 114 L C 2.447 179.354 176.870 0.061 0.000 1.076 114 L CA 1.653 56.491 54.840 -0.004 0.000 0.749 114 L CB -0.766 41.333 42.059 0.066 0.000 0.893 114 L HN 0.046 nan 8.230 nan 0.000 0.432 115 I N -0.803 119.826 120.570 0.098 0.000 2.286 115 I HA -0.260 3.912 4.170 0.004 0.000 0.245 115 I C 2.176 178.278 176.117 -0.024 0.000 1.104 115 I CA 1.173 62.534 61.300 0.101 0.000 1.397 115 I CB -0.081 37.971 38.000 0.086 0.000 1.072 115 I HN 0.195 nan 8.210 nan 0.000 0.417 116 L N -0.129 121.059 121.223 -0.058 0.000 2.418 116 L HA -0.015 4.327 4.340 0.004 0.000 0.218 116 L C 2.064 178.839 176.870 -0.159 0.000 1.125 116 L CA 0.686 55.478 54.840 -0.080 0.000 0.835 116 L CB -0.163 41.879 42.059 -0.028 0.000 0.953 116 L HN 0.254 nan 8.230 nan 0.000 0.454 117 E N -0.804 119.211 120.200 -0.308 0.000 2.391 117 E HA 0.063 4.415 4.350 0.004 0.000 0.206 117 E C 1.382 177.754 176.600 -0.379 0.000 0.851 117 E CA 0.275 56.435 56.400 -0.399 0.000 1.059 117 E CB 0.505 29.778 29.700 -0.711 0.000 1.065 117 E HN 0.133 nan 8.360 nan 0.000 0.512 118 K N 0.722 120.890 120.400 -0.388 0.000 2.380 118 K HA 0.182 4.504 4.320 0.004 0.000 0.198 118 K C 0.661 177.182 176.600 -0.131 0.000 1.070 118 K CA 0.005 56.149 56.287 -0.238 0.000 1.040 118 K CB 0.974 33.320 32.500 -0.256 0.000 0.903 118 K HN 0.072 nan 8.250 nan 0.000 0.549 119 Q N 1.581 121.235 119.800 -0.244 0.000 2.267 119 Q HA 0.099 4.442 4.340 0.004 0.000 0.255 119 Q C -0.535 175.231 176.000 -0.390 0.000 0.923 119 Q CA -0.256 55.184 55.803 -0.605 0.000 0.925 119 Q CB 0.803 29.076 28.738 -0.775 0.000 1.195 119 Q HN -0.253 nan 8.270 nan 0.000 0.417 120 K N 3.817 123.973 120.400 -0.406 0.000 2.090 120 K HA 0.240 4.563 4.320 0.004 0.000 0.249 120 K C -1.878 174.577 176.600 -0.243 0.000 0.995 120 K CA -2.179 53.946 56.287 -0.271 0.000 0.914 120 K CB 0.517 32.869 32.500 -0.246 0.000 1.057 120 K HN 0.429 nan 8.250 nan 0.000 0.462 121 P HA -0.164 nan 4.420 nan 0.000 0.217 121 P C 0.246 177.483 177.300 -0.105 0.000 1.148 121 P CA 1.343 64.372 63.100 -0.118 0.000 0.828 121 P CB 0.173 31.826 31.700 -0.079 0.000 0.783 122 D N -2.322 118.012 120.400 -0.110 0.000 2.328 122 D HA 0.113 4.755 4.640 0.004 0.000 0.226 122 D C 1.417 177.667 176.300 -0.083 0.000 1.066 122 D CA 0.550 54.525 54.000 -0.042 0.000 0.861 122 D CB -0.730 40.102 40.800 0.054 0.000 0.912 122 D HN 0.255 nan 8.370 nan 0.000 0.521 123 G N -0.621 108.042 108.800 -0.228 0.000 2.213 123 G HA2 -0.256 3.706 3.960 0.004 0.000 0.226 123 G HA3 -0.256 3.706 3.960 0.004 0.000 0.226 123 G C 0.191 174.777 174.900 -0.523 0.000 0.992 123 G CA 0.009 44.938 45.100 -0.285 0.000 0.632 123 G HN 0.360 nan 8.290 nan 0.000 0.511 124 V N 1.749 121.263 119.914 -0.667 0.000 2.655 124 V HA 0.478 4.601 4.120 0.004 0.000 0.300 124 V C 0.487 176.237 176.094 -0.573 0.000 1.044 124 V CA 0.206 62.083 62.300 -0.705 0.000 1.095 124 V CB 0.668 32.009 31.823 -0.803 0.000 0.952 124 V HN 0.210 nan 8.190 nan 0.000 0.485 125 F N 3.674 123.515 119.950 -0.181 0.000 2.408 125 F HA 0.482 5.012 4.527 0.004 0.000 0.344 125 F C 0.360 176.116 175.800 -0.073 0.000 1.112 125 F CA -0.121 57.817 58.000 -0.103 0.000 1.096 125 F CB 1.290 40.266 39.000 -0.038 0.000 1.129 125 F HN 0.455 nan 8.300 nan 0.000 0.486 126 Q N 2.449 122.309 119.800 0.100 0.000 2.337 126 Q HA 0.374 4.716 4.340 0.004 0.000 0.266 126 Q C -1.256 174.798 176.000 0.090 0.000 1.023 126 Q CA -0.991 54.842 55.803 0.050 0.000 0.829 126 Q CB 1.837 30.562 28.738 -0.022 0.000 1.306 126 Q HN 0.581 nan 8.270 nan 0.000 0.449 127 E N 2.490 122.745 120.200 0.093 0.000 2.115 127 E HA 0.125 4.477 4.350 0.004 0.000 0.282 127 E C -0.785 175.867 176.600 0.086 0.000 0.987 127 E CA -0.074 56.396 56.400 0.116 0.000 0.797 127 E CB 0.990 30.756 29.700 0.110 0.000 1.086 127 E HN 0.613 nan 8.360 nan 0.000 0.397 128 D N 3.302 123.766 120.400 0.107 0.000 2.379 128 D HA 0.186 4.829 4.640 0.004 0.000 0.208 128 D C -0.471 175.887 176.300 0.097 0.000 1.065 128 D CA 0.314 54.368 54.000 0.089 0.000 0.848 128 D CB 0.709 41.563 40.800 0.091 0.000 0.949 128 D HN 0.361 nan 8.370 nan 0.000 0.509 129 A N 1.672 124.564 122.820 0.120 0.000 2.872 129 A HA 0.463 4.786 4.320 0.004 0.000 0.305 129 A C -2.802 174.841 177.584 0.099 0.000 1.171 129 A CA -1.047 51.053 52.037 0.107 0.000 0.782 129 A CB 0.913 19.991 19.000 0.130 0.000 1.329 129 A HN -0.220 nan 8.150 nan 0.000 0.432 130 P HA 0.198 nan 4.420 nan 0.000 0.267 130 P C 0.690 177.994 177.300 0.008 0.000 1.200 130 P CA 0.061 63.171 63.100 0.016 0.000 0.772 130 P CB 0.635 32.319 31.700 -0.026 0.000 0.855 131 V N 1.486 121.383 119.914 -0.028 0.000 2.872 131 V HA 0.021 4.143 4.120 0.004 0.000 0.307 131 V C 1.384 177.427 176.094 -0.085 0.000 1.072 131 V CA 0.288 62.565 62.300 -0.039 0.000 1.148 131 V CB -0.325 31.443 31.823 -0.093 0.000 0.954 131 V HN 0.449 nan 8.190 nan 0.000 0.490 132 I N 1.465 121.986 120.570 -0.082 0.000 2.406 132 I HA -0.035 4.138 4.170 0.004 0.000 0.249 132 I C 1.212 177.156 176.117 -0.288 0.000 1.122 132 I CA 0.836 62.031 61.300 -0.175 0.000 1.431 132 I CB -0.301 37.573 38.000 -0.210 0.000 1.087 132 I HN 0.723 nan 8.210 nan 0.000 0.424 133 H N 2.963 121.966 119.070 -0.112 0.000 2.820 133 H HA 0.153 4.712 4.556 0.004 0.000 0.248 133 H C 0.779 175.970 175.328 -0.230 0.000 1.714 133 H CA -0.076 55.888 56.048 -0.140 0.000 1.334 133 H CB 0.474 30.150 29.762 -0.143 0.000 1.693 133 H HN 0.351 nan 8.280 nan 0.000 0.548 134 Q N 1.164 120.873 119.800 -0.151 0.000 2.291 134 Q HA -0.141 4.201 4.340 0.004 0.000 0.206 134 Q C 1.860 177.702 176.000 -0.263 0.000 0.976 134 Q CA 0.792 56.454 55.803 -0.236 0.000 0.875 134 Q CB 0.258 28.893 28.738 -0.171 0.000 0.927 134 Q HN 0.734 nan 8.270 nan 0.000 0.450 135 E N 0.710 120.775 120.200 -0.225 0.000 2.265 135 E HA -0.205 4.147 4.350 0.004 0.000 0.196 135 E C 1.790 178.191 176.600 -0.332 0.000 0.996 135 E CA 1.140 57.343 56.400 -0.328 0.000 0.832 135 E CB -0.560 28.682 29.700 -0.763 0.000 0.756 135 E HN 0.557 nan 8.360 nan 0.000 0.491 136 M N 0.538 119.931 119.600 -0.345 0.000 2.619 136 M HA 0.169 4.651 4.480 0.004 0.000 0.251 136 M C 1.941 177.958 176.300 -0.472 0.000 1.106 136 M CA 0.896 55.995 55.300 -0.336 0.000 1.086 136 M CB -0.457 31.987 32.600 -0.260 0.000 1.465 136 M HN 0.146 nan 8.290 nan 0.000 0.506 137 I N -2.576 117.602 120.570 -0.654 0.000 3.928 137 I HA 0.537 4.710 4.170 0.004 0.000 0.335 137 I C 1.022 176.882 176.117 -0.428 0.000 1.325 137 I CA 0.058 60.831 61.300 -0.878 0.000 1.107 137 I CB -0.550 36.566 38.000 -1.474 0.000 1.014 137 I HN 0.412 nan 8.210 nan 0.000 0.400 138 G N 2.089 110.735 108.800 -0.258 0.000 2.614 138 G HA2 -0.397 3.566 3.960 0.004 0.000 0.303 138 G HA3 -0.397 3.566 3.960 0.004 0.000 0.303 138 G C 0.923 175.446 174.900 -0.628 0.000 1.270 138 G CA 0.411 45.424 45.100 -0.145 0.000 0.988 138 G HN 0.588 nan 8.290 nan 0.000 0.551 139 G N -0.875 107.478 108.800 -0.745 0.000 2.479 139 G HA2 0.100 4.063 3.960 0.004 0.000 0.220 139 G HA3 0.100 4.063 3.960 0.004 0.000 0.220 139 G C 1.735 175.868 174.900 -1.278 0.000 1.115 139 G CA 1.459 45.611 45.100 -1.581 0.000 0.757 139 G HN 0.741 nan 8.290 nan 0.000 0.560 140 L N 0.034 120.845 121.223 -0.687 0.000 2.549 140 L HA 0.153 4.495 4.340 0.004 0.000 0.229 140 L C 2.625 179.233 176.870 -0.436 0.000 1.158 140 L CA 0.802 55.391 54.840 -0.419 0.000 0.842 140 L CB -0.260 41.631 42.059 -0.281 0.000 0.952 140 L HN 0.217 nan 8.230 nan 0.000 0.452 141 R N -0.249 119.937 120.500 -0.523 0.000 2.148 141 R HA -0.088 4.255 4.340 0.004 0.000 0.223 141 R C 1.061 177.199 176.300 -0.271 0.000 1.088 141 R CA 0.219 56.098 56.100 -0.367 0.000 0.985 141 R CB -0.077 30.043 30.300 -0.301 0.000 0.880 141 R HN 0.347 nan 8.270 nan 0.000 0.451 142 N N 1.123 119.620 118.700 -0.339 0.000 2.454 142 N HA -0.130 4.613 4.740 0.004 0.000 0.260 142 N C 0.177 175.603 175.510 -0.140 0.000 1.218 142 N CA 0.321 53.248 53.050 -0.205 0.000 0.904 142 N CB 0.582 38.928 38.487 -0.235 0.000 1.065 142 N HN 0.325 nan 8.380 nan 0.000 0.462 143 N N 3.104 121.757 118.700 -0.079 0.000 2.013 143 N HA -0.189 4.553 4.740 0.004 0.000 0.195 143 N C -0.009 175.483 175.510 -0.030 0.000 1.051 143 N CA 0.999 54.019 53.050 -0.050 0.000 0.851 143 N CB -0.053 38.417 38.487 -0.028 0.000 1.044 143 N HN 0.707 nan 8.380 nan 0.000 0.422 144 N N 1.070 119.760 118.700 -0.016 0.000 2.513 144 N HA -0.010 4.732 4.740 0.004 0.000 0.274 144 N C -0.568 174.958 175.510 0.027 0.000 1.189 144 N CA 0.220 53.275 53.050 0.008 0.000 0.975 144 N CB 0.954 39.449 38.487 0.013 0.000 1.157 144 N HN 0.230 nan 8.380 nan 0.000 0.465 145 E N -1.207 119.021 120.200 0.046 0.000 2.694 145 E HA -0.262 4.091 4.350 0.004 0.000 0.272 145 E C 0.550 177.206 176.600 0.093 0.000 1.040 145 E CA 0.888 57.333 56.400 0.075 0.000 0.809 145 E CB -1.159 28.585 29.700 0.074 0.000 1.389 145 E HN 0.884 nan 8.360 nan 0.000 0.413 146 K N -0.228 120.214 120.400 0.070 0.000 2.097 146 K HA -0.142 4.181 4.320 0.004 0.000 0.205 146 K C 1.260 177.920 176.600 0.099 0.000 1.050 146 K CA 1.518 57.845 56.287 0.066 0.000 0.938 146 K CB 0.129 32.646 32.500 0.029 0.000 0.718 146 K HN -0.042 nan 8.250 nan 0.000 0.442 147 D N 0.872 121.335 120.400 0.106 0.000 2.123 147 D HA -0.127 4.516 4.640 0.004 0.000 0.196 147 D C 2.023 178.444 176.300 0.202 0.000 0.992 147 D CA 1.297 55.359 54.000 0.104 0.000 0.833 147 D CB -0.043 40.819 40.800 0.104 0.000 0.954 147 D HN 0.237 nan 8.370 nan 0.000 0.455 148 M N 0.232 120.003 119.600 0.286 0.000 2.156 148 M HA 0.003 4.485 4.480 0.004 0.000 0.264 148 M C 2.306 178.737 176.300 0.218 0.000 1.067 148 M CA 0.740 56.227 55.300 0.311 0.000 1.131 148 M CB -0.877 31.857 32.600 0.225 0.000 1.368 148 M HN -0.040 nan 8.290 nan 0.000 0.416 149 A N 0.140 123.071 122.820 0.185 0.000 1.873 149 A HA -0.131 4.192 4.320 0.004 0.000 0.215 149 A C 2.170 179.881 177.584 0.212 0.000 1.186 149 A CA 1.237 53.389 52.037 0.191 0.000 0.616 149 A CB -0.854 18.287 19.000 0.235 0.000 0.823 149 A HN 0.407 nan 8.150 nan 0.000 0.442 150 L N -0.363 120.981 121.223 0.201 0.000 2.109 150 L HA -0.051 4.291 4.340 0.004 0.000 0.207 150 L C 2.356 179.385 176.870 0.265 0.000 1.086 150 L CA 2.624 57.608 54.840 0.241 0.000 0.760 150 L CB -0.915 41.259 42.059 0.191 0.000 0.910 150 L HN 0.340 nan 8.230 nan 0.000 0.437 151 T N -0.163 114.535 114.554 0.241 0.000 2.746 151 T HA -0.118 4.234 4.350 0.004 0.000 0.267 151 T C 1.914 176.746 174.700 0.220 0.000 1.039 151 T CA 1.257 63.533 62.100 0.294 0.000 1.142 151 T CB -0.433 68.566 68.868 0.218 0.000 0.866 151 T HN 0.519 nan 8.240 nan 0.000 0.444 152 A N 1.100 124.021 122.820 0.168 0.000 1.877 152 A HA -0.029 4.293 4.320 0.004 0.000 0.216 152 A C 2.008 179.608 177.584 0.026 0.000 1.186 152 A CA 1.382 53.459 52.037 0.066 0.000 0.620 152 A CB -1.050 17.961 19.000 0.018 0.000 0.822 152 A HN 0.478 nan 8.150 nan 0.000 0.443 153 F N 0.763 120.690 119.950 -0.038 0.000 2.091 153 F HA -0.203 4.326 4.527 0.004 0.000 0.299 153 F C 2.260 177.989 175.800 -0.118 0.000 1.103 153 F CA 2.237 60.212 58.000 -0.041 0.000 1.228 153 F CB -0.306 38.733 39.000 0.066 0.000 0.984 153 F HN 0.036 nan 8.300 nan 0.000 0.477 154 V N 0.284 120.169 119.914 -0.048 0.000 2.358 154 V HA -0.255 3.867 4.120 0.004 0.000 0.246 154 V C 2.302 178.151 176.094 -0.408 0.000 1.047 154 V CA 1.619 63.704 62.300 -0.359 0.000 1.035 154 V CB -0.778 30.651 31.823 -0.656 0.000 0.658 154 V HN 0.446 nan 8.190 nan 0.000 0.452 155 L N 0.151 121.242 121.223 -0.219 0.000 2.042 155 L HA -0.152 4.190 4.340 0.004 0.000 0.210 155 L C 2.145 178.899 176.870 -0.193 0.000 1.076 155 L CA 1.896 56.660 54.840 -0.127 0.000 0.749 155 L CB -0.581 41.473 42.059 -0.009 0.000 0.893 155 L HN 0.237 nan 8.230 nan 0.000 0.432 156 I N -1.105 119.322 120.570 -0.238 0.000 2.286 156 I HA -0.303 3.870 4.170 0.004 0.000 0.248 156 I C 2.348 178.313 176.117 -0.254 0.000 1.115 156 I CA 1.397 62.551 61.300 -0.243 0.000 1.392 156 I CB -0.397 37.499 38.000 -0.174 0.000 1.065 156 I HN 0.220 nan 8.210 nan 0.000 0.418 157 S N 0.752 116.231 115.700 -0.370 0.000 2.368 157 S HA -0.078 4.394 4.470 0.004 0.000 0.224 157 S C 1.981 176.450 174.600 -0.218 0.000 1.029 157 S CA 1.112 59.110 58.200 -0.337 0.000 0.988 157 S CB -0.316 62.617 63.200 -0.445 0.000 0.838 157 S HN 0.345 nan 8.310 nan 0.000 0.462 158 L N 1.222 122.321 121.223 -0.207 0.000 2.083 158 L HA -0.189 4.153 4.340 0.004 0.000 0.209 158 L C 2.680 179.494 176.870 -0.093 0.000 1.083 158 L CA 1.253 56.017 54.840 -0.126 0.000 0.752 158 L CB -0.655 41.346 42.059 -0.096 0.000 0.899 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 Q N -0.299 119.433 119.800 -0.113 0.000 2.084 159 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 159 Q C 2.183 178.142 176.000 -0.069 0.000 0.978 159 Q CA 1.237 56.983 55.803 -0.095 0.000 0.844 159 Q CB -0.018 28.637 28.738 -0.137 0.000 0.898 159 Q HN 0.412 nan 8.270 nan 0.000 0.426 160 E N 0.180 120.335 120.200 -0.074 0.000 2.153 160 E HA -0.150 4.202 4.350 0.004 0.000 0.194 160 E C 1.497 178.077 176.600 -0.033 0.000 0.988 160 E CA 1.195 57.569 56.400 -0.044 0.000 0.811 160 E CB -0.036 29.632 29.700 -0.052 0.000 0.746 160 E HN 0.338 nan 8.360 nan 0.000 0.466 161 A N 0.886 123.682 122.820 -0.041 0.000 2.275 161 A HA 0.002 4.324 4.320 0.004 0.000 0.212 161 A C 1.947 179.525 177.584 -0.009 0.000 1.201 161 A CA 0.239 52.266 52.037 -0.018 0.000 0.843 161 A CB -0.093 18.897 19.000 -0.017 0.000 0.873 161 A HN 0.050 nan 8.150 nan 0.000 0.492 162 K N 0.493 120.883 120.400 -0.017 0.000 1.991 162 K HA -0.222 4.100 4.320 0.004 0.000 0.212 162 K C 1.096 177.695 176.600 -0.003 0.000 1.049 162 K CA 1.997 58.277 56.287 -0.012 0.000 0.932 162 K CB -0.185 32.303 32.500 -0.020 0.000 0.717 162 K HN 0.341 nan 8.250 nan 0.000 0.441 163 D N 0.589 120.987 120.400 -0.003 0.000 2.097 163 D HA -0.145 4.497 4.640 0.004 0.000 0.195 163 D C 2.000 178.303 176.300 0.005 0.000 0.989 163 D CA 1.222 55.223 54.000 0.001 0.000 0.827 163 D CB -0.276 40.525 40.800 0.002 0.000 0.966 163 D HN 0.221 nan 8.370 nan 0.000 0.456 164 I N 0.393 120.967 120.570 0.007 0.000 2.163 164 I HA -0.263 3.909 4.170 0.004 0.000 0.243 164 I C 2.296 178.423 176.117 0.016 0.000 1.085 164 I CA 1.123 62.429 61.300 0.011 0.000 1.347 164 I CB -0.269 37.740 38.000 0.015 0.000 1.044 164 I HN 0.054 nan 8.210 nan 0.000 0.408 165 c N -0.480 118.130 118.600 0.017 0.000 2.926 165 c HA 0.098 4.670 4.570 0.004 0.000 0.272 165 c C 2.299 176.401 174.090 0.020 0.000 1.249 165 c CA -0.508 55.835 56.329 0.024 0.000 1.691 165 c CB -0.992 41.536 42.510 0.031 0.000 1.983 165 c HN 0.481 nan 8.230 nan 0.000 0.615 166 E N 1.365 121.572 120.200 0.013 0.000 2.516 166 E HA -0.156 4.197 4.350 0.004 0.000 0.199 166 E C 1.718 178.325 176.600 0.011 0.000 1.069 166 E CA 0.674 57.081 56.400 0.011 0.000 0.876 166 E CB 0.157 29.860 29.700 0.005 0.000 0.843 166 E HN 0.701 nan 8.360 nan 0.000 0.530 167 E N -0.582 119.626 120.200 0.013 0.000 2.290 167 E HA -0.005 4.348 4.350 0.004 0.000 0.197 167 E C 1.799 178.409 176.600 0.017 0.000 0.948 167 E CA 0.151 56.559 56.400 0.013 0.000 0.895 167 E CB 0.396 30.102 29.700 0.011 0.000 0.865 167 E HN 0.123 nan 8.360 nan 0.000 0.486 168 Q N -0.404 119.409 119.800 0.022 0.000 2.354 168 Q HA 0.081 4.424 4.340 0.004 0.000 0.203 168 Q C -0.180 175.838 176.000 0.031 0.000 0.933 168 Q CA 0.577 56.396 55.803 0.027 0.000 0.901 168 Q CB 1.487 30.246 28.738 0.034 0.000 1.007 168 Q HN 0.081 nan 8.270 nan 0.000 0.495 169 V N 2.519 122.451 119.914 0.029 0.000 2.380 169 V HA 0.096 4.218 4.120 0.004 0.000 0.268 169 V C 0.886 176.994 176.094 0.024 0.000 1.008 169 V CA -0.459 61.860 62.300 0.032 0.000 0.823 169 V CB 0.940 32.787 31.823 0.041 0.000 1.053 169 V HN 0.258 nan 8.190 nan 0.000 0.446 170 N N 2.758 121.470 118.700 0.020 0.000 2.205 170 N HA -0.180 4.562 4.740 0.004 0.000 0.186 170 N C 1.800 177.318 175.510 0.013 0.000 1.015 170 N CA 2.002 55.061 53.050 0.014 0.000 0.862 170 N CB 0.366 38.860 38.487 0.012 0.000 0.986 170 N HN 0.715 nan 8.380 nan 0.000 0.429 171 S N -0.001 115.709 115.700 0.017 0.000 2.561 171 S HA -0.043 4.430 4.470 0.004 0.000 0.225 171 S C 1.916 176.528 174.600 0.020 0.000 0.977 171 S CA -0.047 58.162 58.200 0.015 0.000 0.926 171 S CB -0.143 63.066 63.200 0.015 0.000 0.769 171 S HN 0.246 nan 8.310 nan 0.000 0.533 172 L N 2.996 124.233 121.223 0.023 0.000 1.994 172 L HA 0.135 4.477 4.340 0.004 0.000 0.208 172 L C -1.097 175.785 176.870 0.020 0.000 1.071 172 L CA 1.768 56.624 54.840 0.027 0.000 0.745 172 L CB -1.607 40.465 42.059 0.022 0.000 0.892 172 L HN 0.120 nan 8.230 nan 0.000 0.431 173 P HA -0.096 nan 4.420 nan 0.000 0.216 173 P C 1.610 178.913 177.300 0.004 0.000 1.150 173 P CA 1.822 64.924 63.100 0.004 0.000 0.837 173 P CB -0.399 31.301 31.700 -0.001 0.000 0.786 174 G N -0.810 107.993 108.800 0.005 0.000 2.422 174 G HA2 -0.235 3.727 3.960 0.004 0.000 0.218 174 G HA3 -0.235 3.727 3.960 0.004 0.000 0.218 174 G C 1.837 176.738 174.900 0.002 0.000 1.140 174 G CA 0.990 46.090 45.100 -0.000 0.000 0.775 174 G HN 0.320 nan 8.290 nan 0.000 0.545 175 S N 0.097 115.808 115.700 0.017 0.000 2.368 175 S HA -0.018 4.455 4.470 0.004 0.000 0.224 175 S C 2.399 177.036 174.600 0.061 0.000 1.029 175 S CA 0.830 59.050 58.200 0.034 0.000 0.988 175 S CB -0.267 62.984 63.200 0.085 0.000 0.838 175 S HN 0.352 nan 8.310 nan 0.000 0.462 176 I N 1.125 121.728 120.570 0.056 0.000 2.163 176 I HA -0.188 3.984 4.170 0.004 0.000 0.243 176 I C 2.585 178.717 176.117 0.025 0.000 1.085 176 I CA 1.631 62.958 61.300 0.044 0.000 1.347 176 I CB -0.695 37.310 38.000 0.009 0.000 1.044 176 I HN 0.343 nan 8.210 nan 0.000 0.408 177 T N 0.126 114.686 114.554 0.009 0.000 2.777 177 T HA -0.209 4.143 4.350 0.004 0.000 0.266 177 T C 1.949 176.653 174.700 0.007 0.000 1.040 177 T CA 1.243 63.343 62.100 0.000 0.000 1.141 177 T CB -0.137 68.727 68.868 -0.006 0.000 0.868 177 T HN 0.268 nan 8.240 nan 0.000 0.444 178 K N 0.888 121.289 120.400 0.002 0.000 2.026 178 K HA -0.044 4.279 4.320 0.004 0.000 0.208 178 K C 2.511 179.122 176.600 0.018 0.000 1.048 178 K CA 1.239 57.522 56.287 -0.006 0.000 0.929 178 K CB -0.289 32.183 32.500 -0.048 0.000 0.713 178 K HN 0.276 nan 8.250 nan 0.000 0.439 179 A N 0.644 123.479 122.820 0.025 0.000 1.933 179 A HA -0.076 4.246 4.320 0.004 0.000 0.218 179 A C 2.322 179.979 177.584 0.121 0.000 1.175 179 A CA 1.887 53.974 52.037 0.084 0.000 0.628 179 A CB -1.120 18.000 19.000 0.199 0.000 0.814 179 A HN 0.544 nan 8.150 nan 0.000 0.444 180 G N 0.006 108.845 108.800 0.064 0.000 2.418 180 G HA2 -0.255 3.707 3.960 0.004 0.000 0.217 180 G HA3 -0.255 3.707 3.960 0.004 0.000 0.217 180 G C 1.120 176.039 174.900 0.032 0.000 1.158 180 G CA 1.214 46.331 45.100 0.028 0.000 0.771 180 G HN 0.461 nan 8.290 nan 0.000 0.545 181 D N 0.179 120.603 120.400 0.041 0.000 2.116 181 D HA -0.153 4.490 4.640 0.004 0.000 0.193 181 D C 1.972 178.310 176.300 0.063 0.000 0.998 181 D CA 0.811 54.833 54.000 0.036 0.000 0.836 181 D CB -0.491 40.332 40.800 0.037 0.000 0.951 181 D HN 0.336 nan 8.370 nan 0.000 0.449 182 F N 1.148 121.087 119.950 -0.017 0.000 2.171 182 F HA -0.102 4.428 4.527 0.004 0.000 0.300 182 F C 2.187 178.000 175.800 0.021 0.000 1.090 182 F CA 0.980 58.977 58.000 -0.005 0.000 1.293 182 F CB -0.137 38.853 39.000 -0.017 0.000 1.013 182 F HN -0.112 nan 8.300 nan 0.000 0.486 183 L N -0.019 121.285 121.223 0.136 0.000 2.017 183 L HA -0.215 4.127 4.340 0.004 0.000 0.208 183 L C 2.512 179.375 176.870 -0.013 0.000 1.073 183 L CA 1.940 56.824 54.840 0.074 0.000 0.745 183 L CB -0.854 41.266 42.059 0.102 0.000 0.894 183 L HN 0.219 nan 8.230 nan 0.000 0.432 184 E N 0.339 120.512 120.200 -0.045 0.000 2.077 184 E HA -0.222 4.130 4.350 0.004 0.000 0.193 184 E C 2.150 178.717 176.600 -0.055 0.000 0.989 184 E CA 1.118 57.480 56.400 -0.063 0.000 0.800 184 E CB 0.011 29.666 29.700 -0.073 0.000 0.746 184 E HN 0.450 nan 8.360 nan 0.000 0.452 185 A N 0.620 123.372 122.820 -0.114 0.000 2.121 185 A HA -0.095 4.228 4.320 0.004 0.000 0.218 185 A C 1.466 178.948 177.584 -0.170 0.000 1.154 185 A CA 1.088 53.043 52.037 -0.135 0.000 0.679 185 A CB -0.077 18.829 19.000 -0.155 0.000 0.795 185 A HN 0.268 nan 8.150 nan 0.000 0.458 186 N N -2.750 115.819 118.700 -0.217 0.000 2.143 186 N HA 0.056 4.798 4.740 0.004 0.000 0.222 186 N C 0.826 176.300 175.510 -0.059 0.000 1.264 186 N CA -0.040 52.888 53.050 -0.204 0.000 0.897 186 N CB 0.128 38.358 38.487 -0.428 0.000 1.092 186 N HN 0.519 nan 8.380 nan 0.000 0.516 187 Y N 2.238 122.471 120.300 -0.111 0.000 2.181 187 Y HA -0.071 4.481 4.550 0.004 0.000 0.288 187 Y C 2.330 178.221 175.900 -0.014 0.000 1.146 187 Y CA 1.600 59.672 58.100 -0.047 0.000 1.164 187 Y CB 0.111 38.549 38.460 -0.036 0.000 0.982 187 Y HN -0.093 nan 8.280 nan 0.000 0.515 188 M N -0.164 119.493 119.600 0.094 0.000 2.213 188 M HA -0.221 4.261 4.480 0.004 0.000 0.263 188 M C 1.303 177.581 176.300 -0.037 0.000 1.062 188 M CA 1.547 56.867 55.300 0.034 0.000 1.105 188 M CB -1.462 31.172 32.600 0.057 0.000 1.385 188 M HN 0.401 nan 8.290 nan 0.000 0.417 189 N N 0.046 118.717 118.700 -0.047 0.000 2.521 189 N HA 0.114 4.856 4.740 0.004 0.000 0.188 189 N C 0.010 175.482 175.510 -0.064 0.000 1.146 189 N CA -0.239 52.782 53.050 -0.048 0.000 0.893 189 N CB 0.120 38.583 38.487 -0.040 0.000 0.975 189 N HN 0.270 nan 8.380 nan 0.000 0.451 190 L N 1.002 122.154 121.223 -0.119 0.000 2.456 190 L HA 0.026 4.368 4.340 0.004 0.000 0.272 190 L C 1.299 178.120 176.870 -0.081 0.000 1.189 190 L CA 0.162 54.928 54.840 -0.122 0.000 0.846 190 L CB 0.836 42.748 42.059 -0.246 0.000 1.111 190 L HN 0.215 nan 8.230 nan 0.000 0.475 191 Q N 1.753 121.532 119.800 -0.035 0.000 2.422 191 Q HA 0.187 4.530 4.340 0.004 0.000 0.255 191 Q C 0.173 176.183 176.000 0.017 0.000 0.864 191 Q CA 0.222 56.019 55.803 -0.011 0.000 0.968 191 Q CB 0.764 29.502 28.738 -0.000 0.000 1.130 191 Q HN 0.557 nan 8.270 nan 0.000 0.556 192 R N 0.670 121.195 120.500 0.041 0.000 2.340 192 R HA 0.219 4.561 4.340 0.004 0.000 0.300 192 R C 1.250 177.629 176.300 0.131 0.000 1.069 192 R CA -0.076 56.080 56.100 0.093 0.000 0.984 192 R CB 0.864 31.240 30.300 0.127 0.000 1.003 192 R HN -0.008 nan 8.270 nan 0.000 0.459 193 S N 1.917 117.716 115.700 0.165 0.000 2.383 193 S HA -0.227 4.245 4.470 0.004 0.000 0.229 193 S C 1.513 176.298 174.600 0.308 0.000 1.030 193 S CA 1.284 59.633 58.200 0.248 0.000 1.002 193 S CB -0.293 63.047 63.200 0.233 0.000 0.829 193 S HN 0.660 nan 8.310 nan 0.000 0.467 194 Y N 2.608 123.009 120.300 0.169 0.000 2.081 194 Y HA -0.260 4.293 4.550 0.004 0.000 0.280 194 Y C 2.586 178.548 175.900 0.104 0.000 1.163 194 Y CA 2.169 60.359 58.100 0.150 0.000 1.135 194 Y CB -0.957 37.569 38.460 0.110 0.000 0.970 194 Y HN 0.240 nan 8.280 nan 0.000 0.498 195 T N -0.554 114.128 114.554 0.215 0.000 2.746 195 T HA -0.184 4.168 4.350 0.004 0.000 0.267 195 T C 2.061 176.777 174.700 0.027 0.000 1.039 195 T CA 1.539 63.694 62.100 0.092 0.000 1.142 195 T CB -0.925 68.011 68.868 0.115 0.000 0.866 195 T HN 0.225 nan 8.240 nan 0.000 0.444 196 V N 1.738 121.682 119.914 0.049 0.000 2.324 196 V HA -0.217 3.905 4.120 0.004 0.000 0.250 196 V C 2.892 179.150 176.094 0.273 0.000 1.060 196 V CA 1.856 64.205 62.300 0.081 0.000 1.042 196 V CB -1.191 30.734 31.823 0.170 0.000 0.650 196 V HN 0.584 nan 8.190 nan 0.000 0.450 197 A N -0.597 122.306 122.820 0.137 0.000 1.872 197 A HA -0.110 4.213 4.320 0.004 0.000 0.214 197 A C 2.238 179.768 177.584 -0.089 0.000 1.187 197 A CA 1.736 53.776 52.037 0.005 0.000 0.614 197 A CB -0.467 18.424 19.000 -0.181 0.000 0.826 197 A HN 0.469 nan 8.150 nan 0.000 0.442 198 I N -0.486 119.906 120.570 -0.297 0.000 2.252 198 I HA -0.204 3.968 4.170 0.004 0.000 0.245 198 I C 2.615 178.597 176.117 -0.224 0.000 1.102 198 I CA 1.329 62.301 61.300 -0.546 0.000 1.385 198 I CB -0.119 37.342 38.000 -0.898 0.000 1.064 198 I HN 0.319 nan 8.210 nan 0.000 0.414 199 A N 0.367 123.155 122.820 -0.053 0.000 1.969 199 A HA -0.063 4.259 4.320 0.004 0.000 0.218 199 A C 2.292 179.887 177.584 0.019 0.000 1.169 199 A CA 1.442 53.518 52.037 0.065 0.000 0.635 199 A CB -1.342 17.806 19.000 0.247 0.000 0.810 199 A HN 0.531 nan 8.150 nan 0.000 0.445 200 G N -1.395 107.440 108.800 0.058 0.000 2.404 200 G HA2 -0.256 3.707 3.960 0.004 0.000 0.215 200 G HA3 -0.256 3.707 3.960 0.004 0.000 0.215 200 G C 1.538 176.221 174.900 -0.360 0.000 1.174 200 G CA 1.239 46.173 45.100 -0.276 0.000 0.780 200 G HN 0.541 nan 8.290 nan 0.000 0.537 201 Y N 2.231 122.325 120.300 -0.343 0.000 2.128 201 Y HA -0.026 4.526 4.550 0.004 0.000 0.284 201 Y C 2.879 178.669 175.900 -0.184 0.000 1.154 201 Y CA 1.189 59.146 58.100 -0.239 0.000 1.149 201 Y CB -0.743 37.675 38.460 -0.070 0.000 0.976 201 Y HN 0.247 nan 8.280 nan 0.000 0.505 202 A N 0.334 122.940 122.820 -0.357 0.000 1.908 202 A HA -0.173 4.149 4.320 0.004 0.000 0.218 202 A C 2.402 179.798 177.584 -0.313 0.000 1.181 202 A CA 1.974 53.774 52.037 -0.395 0.000 0.627 202 A CB -1.184 17.684 19.000 -0.220 0.000 0.818 202 A HN 0.556 nan 8.150 nan 0.000 0.445 203 L N -1.032 120.026 121.223 -0.275 0.000 2.056 203 L HA -0.136 4.206 4.340 0.004 0.000 0.207 203 L C 3.076 179.787 176.870 -0.265 0.000 1.078 203 L CA 0.927 55.607 54.840 -0.267 0.000 0.749 203 L CB -0.491 41.361 42.059 -0.346 0.000 0.901 203 L HN 0.430 nan 8.230 nan 0.000 0.433 204 A N -0.675 121.967 122.820 -0.295 0.000 1.933 204 A HA -0.263 4.059 4.320 0.004 0.000 0.218 204 A C 2.213 179.686 177.584 -0.186 0.000 1.175 204 A CA 1.476 53.370 52.037 -0.238 0.000 0.628 204 A CB -0.482 18.373 19.000 -0.242 0.000 0.814 204 A HN 0.440 nan 8.150 nan 0.000 0.444 205 Q N -1.151 118.499 119.800 -0.250 0.000 2.291 205 Q HA -0.048 4.294 4.340 0.004 0.000 0.206 205 Q C 1.665 177.571 176.000 -0.158 0.000 0.976 205 Q CA 1.382 57.051 55.803 -0.224 0.000 0.875 205 Q CB -0.148 28.356 28.738 -0.390 0.000 0.927 205 Q HN 0.747 nan 8.270 nan 0.000 0.450 206 M N -1.954 117.550 119.600 -0.161 0.000 2.428 206 M HA 0.200 4.682 4.480 0.004 0.000 0.239 206 M C 0.832 177.074 176.300 -0.098 0.000 1.121 206 M CA 0.545 55.774 55.300 -0.117 0.000 1.019 206 M CB 0.949 33.479 32.600 -0.116 0.000 1.485 206 M HN 0.257 nan 8.290 nan 0.000 0.484 207 G N 2.224 110.960 108.800 -0.107 0.000 2.221 207 G HA2 -0.277 3.685 3.960 0.004 0.000 0.265 207 G HA3 -0.277 3.685 3.960 0.004 0.000 0.265 207 G C 0.509 175.351 174.900 -0.097 0.000 1.041 207 G CA 0.187 45.234 45.100 -0.089 0.000 0.807 207 G HN 0.555 nan 8.290 nan 0.000 0.502 208 R N -1.372 119.050 120.500 -0.130 0.000 2.543 208 R HA 0.311 4.653 4.340 0.004 0.000 0.323 208 R C 0.426 176.615 176.300 -0.185 0.000 1.002 208 R CA -0.469 55.550 56.100 -0.134 0.000 1.106 208 R CB 0.591 30.817 30.300 -0.124 0.000 1.280 208 R HN 0.264 nan 8.270 nan 0.000 0.549 209 L N 2.856 123.954 121.223 -0.207 0.000 2.407 209 L HA 0.239 4.581 4.340 0.004 0.000 0.261 209 L C -0.359 176.420 176.870 -0.151 0.000 1.108 209 L CA 0.042 54.728 54.840 -0.256 0.000 0.995 209 L CB -0.241 41.615 42.059 -0.338 0.000 1.349 209 L HN 0.006 nan 8.230 nan 0.000 0.423 210 K N 1.414 121.747 120.400 -0.111 0.000 2.433 210 K HA 0.943 5.265 4.320 0.004 0.000 0.252 210 K C 0.383 176.967 176.600 -0.026 0.000 1.015 210 K CA -0.575 55.680 56.287 -0.053 0.000 0.860 210 K CB 1.121 33.594 32.500 -0.045 0.000 1.359 210 K HN 0.344 nan 8.250 nan 0.000 0.452 211 G N 0.964 109.765 108.800 0.001 0.000 2.556 211 G HA2 -0.277 3.685 3.960 0.004 0.000 0.283 211 G HA3 -0.277 3.685 3.960 0.004 0.000 0.283 211 G C -1.445 173.478 174.900 0.037 0.000 1.177 211 G CA 0.178 45.287 45.100 0.016 0.000 0.978 211 G HN 0.573 nan 8.290 nan 0.000 0.554 212 P HA 0.066 nan 4.420 nan 0.000 0.221 212 P C 2.233 179.599 177.300 0.110 0.000 1.150 212 P CA 1.374 64.513 63.100 0.066 0.000 0.800 212 P CB -0.019 31.713 31.700 0.054 0.000 0.787 213 L N -0.546 120.732 121.223 0.092 0.000 1.994 213 L HA -0.137 4.206 4.340 0.004 0.000 0.208 213 L C 2.655 179.633 176.870 0.180 0.000 1.071 213 L CA 1.431 56.354 54.840 0.139 0.000 0.745 213 L CB -1.908 40.088 42.059 -0.105 0.000 0.892 213 L HN -0.064 nan 8.230 nan 0.000 0.431 214 L N -0.068 121.204 121.223 0.082 0.000 2.042 214 L HA -0.246 4.097 4.340 0.004 0.000 0.210 214 L C 2.245 179.247 176.870 0.220 0.000 1.076 214 L CA 1.978 56.904 54.840 0.142 0.000 0.749 214 L CB -0.994 41.104 42.059 0.065 0.000 0.893 214 L HN 0.426 nan 8.230 nan 0.000 0.432 215 N N -0.177 118.615 118.700 0.152 0.000 2.043 215 N HA -0.287 4.455 4.740 0.004 0.000 0.193 215 N C 2.005 177.604 175.510 0.148 0.000 1.037 215 N CA 2.034 55.160 53.050 0.128 0.000 0.851 215 N CB -0.281 38.260 38.487 0.089 0.000 1.027 215 N HN 0.446 nan 8.380 nan 0.000 0.422 216 K N -0.844 119.670 120.400 0.190 0.000 2.020 216 K HA -0.229 4.094 4.320 0.004 0.000 0.212 216 K C 2.032 178.785 176.600 0.254 0.000 1.050 216 K CA 1.659 58.062 56.287 0.193 0.000 0.929 216 K CB -0.504 32.130 32.500 0.223 0.000 0.714 216 K HN 0.281 nan 8.250 nan 0.000 0.443 217 F N 1.674 121.788 119.950 0.274 0.000 2.046 217 F HA -0.224 4.306 4.527 0.004 0.000 0.297 217 F C 1.780 177.769 175.800 0.316 0.000 1.123 217 F CA 1.626 59.831 58.000 0.343 0.000 1.199 217 F CB -0.506 38.670 39.000 0.293 0.000 0.972 217 F HN 0.005 nan 8.300 nan 0.000 0.474 218 L N 0.022 121.223 121.223 -0.036 0.000 2.042 218 L HA -0.225 4.117 4.340 0.004 0.000 0.210 218 L C 2.401 179.157 176.870 -0.190 0.000 1.076 218 L CA 2.005 56.684 54.840 -0.268 0.000 0.749 218 L CB -1.158 40.847 42.059 -0.090 0.000 0.893 218 L HN 0.419 nan 8.230 nan 0.000 0.432 219 T N -6.096 108.413 114.554 -0.074 0.000 3.148 219 T HA -0.028 4.324 4.350 0.004 0.000 0.253 219 T C 1.489 176.089 174.700 -0.167 0.000 1.134 219 T CA 0.686 62.736 62.100 -0.083 0.000 1.051 219 T CB -0.094 68.762 68.868 -0.020 0.000 0.959 219 T HN 0.115 nan 8.240 nan 0.000 0.525 220 T N 1.958 116.376 114.554 -0.225 0.000 3.043 220 T HA 0.424 4.776 4.350 0.004 0.000 0.263 220 T C 1.205 175.553 174.700 -0.587 0.000 1.094 220 T CA 0.428 62.370 62.100 -0.263 0.000 1.127 220 T CB -0.339 68.496 68.868 -0.055 0.000 0.905 220 T HN 0.711 nan 8.240 nan 0.000 0.490 221 A N 1.791 124.001 122.820 -1.017 0.000 2.425 221 A HA 0.359 4.682 4.320 0.004 0.000 0.242 221 A C 0.156 177.369 177.584 -0.619 0.000 1.077 221 A CA -0.036 51.229 52.037 -1.287 0.000 0.781 221 A CB 0.236 18.227 19.000 -1.681 0.000 1.020 221 A HN 0.360 nan 8.150 nan 0.000 0.494 222 K N 0.998 121.085 120.400 -0.522 0.000 2.156 222 K HA 0.348 4.670 4.320 0.004 0.000 0.271 222 K C -0.800 175.621 176.600 -0.298 0.000 0.995 222 K CA -0.563 55.530 56.287 -0.324 0.000 0.890 222 K CB 0.890 33.241 32.500 -0.249 0.000 1.073 222 K HN 0.666 nan 8.250 nan 0.000 0.454 223 D N 2.560 122.831 120.400 -0.214 0.000 2.882 223 D HA -0.203 4.440 4.640 0.004 0.000 0.229 223 D C -0.652 175.513 176.300 -0.225 0.000 1.167 223 D CA 1.038 54.931 54.000 -0.178 0.000 0.759 223 D CB -0.882 39.839 40.800 -0.131 0.000 1.088 223 D HN 0.795 nan 8.370 nan 0.000 0.425 224 K N -1.575 118.659 120.400 -0.276 0.000 2.975 224 K HA -0.310 4.013 4.320 0.004 0.000 0.257 224 K C 0.738 177.155 176.600 -0.306 0.000 1.005 224 K CA 1.452 57.516 56.287 -0.372 0.000 0.738 224 K CB -2.063 30.102 32.500 -0.559 0.000 1.236 224 K HN 0.823 nan 8.250 nan 0.000 0.483 225 N N -0.663 117.894 118.700 -0.239 0.000 2.082 225 N HA 0.008 4.750 4.740 0.004 0.000 0.228 225 N C -0.188 175.172 175.510 -0.250 0.000 1.341 225 N CA -0.680 52.291 53.050 -0.132 0.000 0.873 225 N CB 0.712 39.152 38.487 -0.079 0.000 1.137 225 N HN 0.294 nan 8.380 nan 0.000 0.505 226 R N -0.836 119.415 120.500 -0.415 0.000 2.687 226 R HA 0.229 4.571 4.340 0.004 0.000 0.265 226 R C -2.088 174.030 176.300 -0.304 0.000 1.048 226 R CA -0.883 54.916 56.100 -0.503 0.000 0.884 226 R CB 0.595 30.014 30.300 -1.468 0.000 1.258 226 R HN 0.015 nan 8.270 nan 0.000 0.469 227 W N 2.257 123.380 121.300 -0.295 0.000 2.361 227 W HA 0.327 4.989 4.660 0.004 0.000 0.314 227 W C -0.381 176.094 176.519 -0.073 0.000 1.041 227 W CA -0.342 56.921 57.345 -0.136 0.000 1.241 227 W CB 2.061 31.497 29.460 -0.041 0.000 1.279 227 W HN 0.741 nan 8.180 nan 0.000 0.436 228 E N 1.879 122.133 120.200 0.090 0.000 2.383 228 E HA 0.493 4.845 4.350 0.004 0.000 0.275 228 E C -1.393 175.278 176.600 0.117 0.000 0.918 228 E CA -0.803 55.668 56.400 0.119 0.000 0.764 228 E CB 2.815 32.548 29.700 0.055 0.000 1.252 228 E HN 0.128 nan 8.360 nan 0.000 0.449 229 D N 1.602 122.094 120.400 0.152 0.000 2.547 229 D HA 0.345 4.988 4.640 0.004 0.000 0.231 229 D C -2.513 173.852 176.300 0.108 0.000 1.099 229 D CA -1.560 52.514 54.000 0.123 0.000 0.901 229 D CB 2.014 42.904 40.800 0.151 0.000 1.478 229 D HN 0.286 nan 8.370 nan 0.000 0.471 230 P HA 0.348 nan 4.420 nan 0.000 0.267 230 P C 0.063 177.403 177.300 0.066 0.000 1.209 230 P CA 0.390 63.526 63.100 0.059 0.000 0.763 230 P CB 0.585 32.310 31.700 0.042 0.000 0.816 231 G N 1.686 110.511 108.800 0.042 0.000 2.325 231 G HA2 -0.048 3.914 3.960 0.004 0.000 0.285 231 G HA3 -0.048 3.914 3.960 0.004 0.000 0.285 231 G C -1.203 173.651 174.900 -0.077 0.000 1.303 231 G CA -1.035 44.069 45.100 0.007 0.000 0.970 231 G HN 0.431 nan 8.290 nan 0.000 0.490 232 K N 0.504 120.745 120.400 -0.265 0.000 2.511 232 K HA -0.055 4.268 4.320 0.004 0.000 0.277 232 K C 1.668 178.101 176.600 -0.279 0.000 1.025 232 K CA 0.609 56.631 56.287 -0.442 0.000 1.112 232 K CB 0.524 32.382 32.500 -1.070 0.000 0.859 232 K HN 0.608 nan 8.250 nan 0.000 0.485 233 Q N 2.628 122.359 119.800 -0.115 0.000 2.096 233 Q HA -0.199 4.144 4.340 0.004 0.000 0.204 233 Q C 1.816 177.861 176.000 0.074 0.000 0.982 233 Q CA 1.470 57.288 55.803 0.024 0.000 0.850 233 Q CB 0.030 28.787 28.738 0.031 0.000 0.901 233 Q HN 0.638 nan 8.270 nan 0.000 0.422 234 L N -0.347 120.872 121.223 -0.006 0.000 2.129 234 L HA -0.257 4.086 4.340 0.004 0.000 0.212 234 L C 2.106 179.149 176.870 0.289 0.000 1.087 234 L CA 1.096 55.997 54.840 0.102 0.000 0.757 234 L CB -0.537 41.557 42.059 0.058 0.000 0.896 234 L HN 0.337 nan 8.230 nan 0.000 0.434 235 Y N -0.202 120.186 120.300 0.148 0.000 2.352 235 Y HA -0.135 4.417 4.550 0.004 0.000 0.292 235 Y C 2.485 178.572 175.900 0.312 0.000 1.136 235 Y CA 0.402 58.613 58.100 0.186 0.000 1.227 235 Y CB -0.945 37.551 38.460 0.061 0.000 0.991 235 Y HN 0.325 nan 8.280 nan 0.000 0.545 236 N N -0.358 118.601 118.700 0.431 0.000 2.300 236 N HA -0.086 4.656 4.740 0.004 0.000 0.179 236 N C 2.051 177.850 175.510 0.482 0.000 1.016 236 N CA 0.903 54.206 53.050 0.422 0.000 0.876 236 N CB -0.545 38.169 38.487 0.378 0.000 0.979 236 N HN 0.177 nan 8.380 nan 0.000 0.432 237 V N 1.783 121.976 119.914 0.466 0.000 2.343 237 V HA -0.187 3.935 4.120 0.004 0.000 0.247 237 V C 2.451 178.750 176.094 0.342 0.000 1.051 237 V CA 1.576 64.133 62.300 0.429 0.000 1.036 237 V CB -0.412 31.559 31.823 0.247 0.000 0.654 237 V HN 0.367 nan 8.190 nan 0.000 0.451 238 E N 0.256 120.662 120.200 0.344 0.000 2.028 238 E HA -0.206 4.146 4.350 0.004 0.000 0.191 238 E C 2.290 179.077 176.600 0.311 0.000 0.988 238 E CA 1.316 57.901 56.400 0.308 0.000 0.799 238 E CB -0.213 29.740 29.700 0.421 0.000 0.755 238 E HN 0.528 nan 8.360 nan 0.000 0.447 239 A N 0.355 123.418 122.820 0.406 0.000 1.908 239 A HA -0.189 4.134 4.320 0.004 0.000 0.218 239 A C 2.373 180.060 177.584 0.172 0.000 1.181 239 A CA 2.212 54.422 52.037 0.288 0.000 0.627 239 A CB -0.971 18.248 19.000 0.365 0.000 0.818 239 A HN 0.350 nan 8.150 nan 0.000 0.445 240 T N -0.300 114.388 114.554 0.223 0.000 2.904 240 T HA -0.045 4.308 4.350 0.004 0.000 0.267 240 T C 2.201 176.941 174.700 0.067 0.000 1.059 240 T CA 1.371 63.571 62.100 0.166 0.000 1.137 240 T CB -0.192 68.836 68.868 0.266 0.000 0.879 240 T HN 0.487 nan 8.240 nan 0.000 0.467 241 S N 0.571 116.318 115.700 0.078 0.000 2.368 241 S HA -0.069 4.404 4.470 0.004 0.000 0.225 241 S C 1.696 176.192 174.600 -0.174 0.000 1.030 241 S CA 0.914 59.090 58.200 -0.041 0.000 0.999 241 S CB -0.424 62.741 63.200 -0.059 0.000 0.844 241 S HN 0.486 nan 8.310 nan 0.000 0.459 242 Y N 1.835 122.057 120.300 -0.131 0.000 2.181 242 Y HA -0.109 4.444 4.550 0.004 0.000 0.288 242 Y C 2.672 178.385 175.900 -0.313 0.000 1.146 242 Y CA 0.583 58.535 58.100 -0.247 0.000 1.164 242 Y CB -0.960 37.409 38.460 -0.152 0.000 0.982 242 Y HN 0.263 nan 8.280 nan 0.000 0.515 243 A N -0.398 122.293 122.820 -0.214 0.000 1.902 243 A HA -0.180 4.142 4.320 0.004 0.000 0.217 243 A C 2.200 179.637 177.584 -0.245 0.000 1.181 243 A CA 1.627 53.400 52.037 -0.440 0.000 0.623 243 A CB -1.098 16.918 19.000 -1.640 0.000 0.818 243 A HN 0.414 nan 8.150 nan 0.000 0.443 244 L N -0.146 120.969 121.223 -0.180 0.000 2.042 244 L HA -0.126 4.216 4.340 0.004 0.000 0.210 244 L C 2.240 179.053 176.870 -0.096 0.000 1.076 244 L CA 1.763 56.561 54.840 -0.069 0.000 0.749 244 L CB -0.663 41.383 42.059 -0.020 0.000 0.893 244 L HN 0.399 nan 8.230 nan 0.000 0.432 245 L N -0.655 120.438 121.223 -0.216 0.000 2.083 245 L HA -0.173 4.169 4.340 0.004 0.000 0.209 245 L C 2.669 179.449 176.870 -0.150 0.000 1.083 245 L CA 1.169 55.821 54.840 -0.313 0.000 0.752 245 L CB -0.928 40.624 42.059 -0.843 0.000 0.899 245 L HN 0.384 nan 8.230 nan 0.000 0.433 246 A N 0.202 122.956 122.820 -0.111 0.000 1.877 246 A HA -0.173 4.149 4.320 0.004 0.000 0.216 246 A C 2.249 179.784 177.584 -0.081 0.000 1.186 246 A CA 1.449 53.458 52.037 -0.047 0.000 0.620 246 A CB -0.756 18.027 19.000 -0.361 0.000 0.822 246 A HN 0.353 nan 8.150 nan 0.000 0.443 247 L N -0.668 120.538 121.223 -0.029 0.000 2.079 247 L HA -0.211 4.132 4.340 0.004 0.000 0.210 247 L C 2.499 179.293 176.870 -0.127 0.000 1.081 247 L CA 1.127 55.954 54.840 -0.022 0.000 0.752 247 L CB -0.522 41.558 42.059 0.035 0.000 0.896 247 L HN 0.382 nan 8.230 nan 0.000 0.433 248 L N -1.230 119.926 121.223 -0.112 0.000 2.109 248 L HA -0.156 4.187 4.340 0.004 0.000 0.207 248 L C 2.777 179.583 176.870 -0.106 0.000 1.086 248 L CA 0.659 55.402 54.840 -0.162 0.000 0.760 248 L CB -0.506 41.533 42.059 -0.034 0.000 0.910 248 L HN 0.300 nan 8.230 nan 0.000 0.437 249 Q N 0.235 120.018 119.800 -0.028 0.000 2.124 249 Q HA -0.144 4.198 4.340 0.004 0.000 0.202 249 Q C 2.303 178.272 176.000 -0.052 0.000 0.977 249 Q CA 1.451 57.249 55.803 -0.008 0.000 0.850 249 Q CB -0.267 28.485 28.738 0.023 0.000 0.901 249 Q HN 0.538 nan 8.270 nan 0.000 0.429 250 L N 0.312 121.484 121.223 -0.084 0.000 2.376 250 L HA -0.050 4.293 4.340 0.004 0.000 0.219 250 L C 0.515 177.329 176.870 -0.093 0.000 1.133 250 L CA 0.319 55.113 54.840 -0.076 0.000 0.816 250 L CB -0.183 41.837 42.059 -0.064 0.000 0.933 250 L HN 0.192 nan 8.230 nan 0.000 0.449 251 K N -0.242 120.031 120.400 -0.213 0.000 3.069 251 K HA -0.232 4.090 4.320 0.004 0.000 0.267 251 K C 0.040 176.444 176.600 -0.326 0.000 1.082 251 K CA 0.757 56.817 56.287 -0.379 0.000 0.782 251 K CB -1.347 31.173 32.500 0.034 0.000 1.230 251 K HN 0.178 nan 8.250 nan 0.000 0.488 252 D N 0.307 120.545 120.400 -0.270 0.000 2.713 252 D HA 0.088 4.731 4.640 0.004 0.000 0.229 252 D C 0.405 176.710 176.300 0.009 0.000 1.136 252 D CA -0.367 53.609 54.000 -0.039 0.000 1.010 252 D CB -0.337 40.484 40.800 0.035 0.000 1.084 252 D HN 0.155 nan 8.370 nan 0.000 0.495 253 F N 0.140 120.186 119.950 0.160 0.000 2.641 253 F HA -0.053 4.477 4.527 0.004 0.000 0.298 253 F C 1.902 177.811 175.800 0.181 0.000 1.146 253 F CA 0.433 58.538 58.000 0.175 0.000 1.464 253 F CB 0.137 39.220 39.000 0.138 0.000 1.101 253 F HN 0.163 nan 8.300 nan 0.000 0.585 254 D N -0.627 119.959 120.400 0.310 0.000 2.137 254 D HA -0.142 4.500 4.640 0.004 0.000 0.202 254 D C 2.015 178.443 176.300 0.214 0.000 0.970 254 D CA 0.898 55.035 54.000 0.229 0.000 0.837 254 D CB -0.527 40.382 40.800 0.181 0.000 0.981 254 D HN 0.225 nan 8.370 nan 0.000 0.475 255 F N 1.314 121.333 119.950 0.115 0.000 2.365 255 F HA -0.122 4.408 4.527 0.004 0.000 0.300 255 F C 2.091 177.959 175.800 0.113 0.000 1.090 255 F CA 0.509 58.571 58.000 0.102 0.000 1.408 255 F CB 0.021 39.088 39.000 0.112 0.000 1.060 255 F HN -0.245 nan 8.300 nan 0.000 0.534 256 V N 1.394 121.522 119.914 0.357 0.000 2.295 256 V HA -0.225 3.897 4.120 0.004 0.000 0.246 256 V C -0.328 175.865 176.094 0.164 0.000 1.049 256 V CA 2.193 64.661 62.300 0.281 0.000 1.024 256 V CB -1.605 30.395 31.823 0.295 0.000 0.648 256 V HN 0.191 nan 8.190 nan 0.000 0.447 257 P HA -0.105 nan 4.420 nan 0.000 0.216 257 P C -1.424 175.903 177.300 0.045 0.000 1.153 257 P CA 1.860 65.013 63.100 0.088 0.000 0.858 257 P CB -1.222 30.545 31.700 0.112 0.000 0.789 258 P HA -0.081 nan 4.420 nan 0.000 0.217 258 P C 1.579 178.946 177.300 0.111 0.000 1.151 258 P CA 0.970 64.094 63.100 0.040 0.000 0.828 258 P CB -0.488 31.186 31.700 -0.043 0.000 0.788 259 V N -0.196 119.802 119.914 0.141 0.000 2.255 259 V HA -0.212 3.911 4.120 0.004 0.000 0.247 259 V C 2.494 178.699 176.094 0.184 0.000 1.051 259 V CA 1.854 64.288 62.300 0.224 0.000 1.018 259 V CB -1.431 30.571 31.823 0.299 0.000 0.641 259 V HN -0.038 nan 8.190 nan 0.000 0.445 260 V N -0.448 119.474 119.914 0.013 0.000 2.407 260 V HA -0.258 3.864 4.120 0.004 0.000 0.248 260 V C 2.615 178.694 176.094 -0.025 0.000 1.055 260 V CA 2.143 64.366 62.300 -0.128 0.000 1.049 260 V CB -0.756 30.744 31.823 -0.538 0.000 0.662 260 V HN 0.436 nan 8.190 nan 0.000 0.455 261 R N -1.556 118.961 120.500 0.029 0.000 2.073 261 R HA -0.237 4.106 4.340 0.004 0.000 0.234 261 R C 2.157 178.514 176.300 0.095 0.000 1.134 261 R CA 2.304 58.435 56.100 0.052 0.000 0.952 261 R CB -0.396 29.941 30.300 0.063 0.000 0.850 261 R HN 0.670 nan 8.270 nan 0.000 0.433 262 W N 1.132 122.430 121.300 -0.004 0.000 2.335 262 W HA -0.207 4.456 4.660 0.004 0.000 0.311 262 W C 1.615 178.145 176.519 0.017 0.000 1.213 262 W CA 1.430 58.785 57.345 0.015 0.000 1.274 262 W CB -0.326 29.157 29.460 0.039 0.000 1.148 262 W HN 0.039 nan 8.180 nan 0.000 0.498 263 L N 0.404 121.787 121.223 0.266 0.000 2.046 263 L HA -0.277 4.066 4.340 0.004 0.000 0.208 263 L C 2.519 179.310 176.870 -0.132 0.000 1.077 263 L CA 1.872 56.749 54.840 0.061 0.000 0.747 263 L CB -1.025 41.135 42.059 0.168 0.000 0.896 263 L HN 0.189 nan 8.230 nan 0.000 0.432 264 N N -0.093 118.551 118.700 -0.092 0.000 2.331 264 N HA -0.175 4.567 4.740 0.004 0.000 0.180 264 N C 1.468 176.890 175.510 -0.147 0.000 1.019 264 N CA 0.660 53.644 53.050 -0.111 0.000 0.881 264 N CB 0.209 38.655 38.487 -0.068 0.000 0.972 264 N HN 0.421 nan 8.380 nan 0.000 0.435 265 E N -0.100 119.984 120.200 -0.194 0.000 2.418 265 E HA -0.059 4.293 4.350 0.004 0.000 0.197 265 E C 0.328 176.753 176.600 -0.291 0.000 1.026 265 E CA 0.431 56.700 56.400 -0.218 0.000 0.862 265 E CB 0.295 29.864 29.700 -0.219 0.000 0.799 265 E HN 0.375 nan 8.360 nan 0.000 0.518 271 G N -0.470 108.353 108.800 0.038 0.000 2.428 271 G HA2 1.016 4.978 3.960 0.004 0.000 0.305 271 G HA3 1.016 4.978 3.960 0.004 0.000 0.305 271 G C 0.283 175.206 174.900 0.038 0.000 1.260 271 G CA 1.016 46.131 45.100 0.026 0.000 0.853 271 G HN 2.545 nan 8.290 nan 0.000 0.480 272 G N -1.660 107.163 108.800 0.039 0.000 2.582 272 G HA2 0.289 4.251 3.960 0.004 0.000 0.222 272 G HA3 0.289 4.251 3.960 0.004 0.000 0.222 272 G C -0.339 174.614 174.900 0.089 0.000 1.311 272 G CA 0.108 45.250 45.100 0.069 0.000 0.915 272 G HN 1.964 nan 8.290 nan 0.000 0.528 273 Y N 1.752 122.055 120.300 0.004 0.000 2.526 273 Y HA 0.362 4.914 4.550 0.004 0.000 0.330 273 Y C 1.569 177.474 175.900 0.010 0.000 1.156 273 Y CA 1.717 59.819 58.100 0.004 0.000 1.419 273 Y CB 0.601 39.062 38.460 0.003 0.000 1.250 273 Y HN 2.447 nan 8.280 nan 0.000 0.540 274 G N 3.178 111.666 108.800 -0.520 0.000 2.153 274 G HA2 -0.344 3.619 3.960 0.004 0.000 0.252 274 G HA3 -0.344 3.619 3.960 0.004 0.000 0.252 274 G C 0.674 175.527 174.900 -0.079 0.000 0.994 274 G CA 0.748 45.650 45.100 -0.330 0.000 0.698 274 G HN 1.263 nan 8.290 nan 0.000 0.521 275 S N -1.502 114.171 115.700 -0.045 0.000 2.554 275 S HA 0.259 4.732 4.470 0.004 0.000 0.226 275 S C 1.826 176.450 174.600 0.040 0.000 0.980 275 S CA 1.195 59.411 58.200 0.027 0.000 0.939 275 S CB 0.221 63.445 63.200 0.040 0.000 0.832 275 S HN 0.341 nan 8.310 nan 0.000 0.486 276 T N 3.062 117.618 114.554 0.003 0.000 2.607 276 T HA -0.164 4.189 4.350 0.004 0.000 0.267 276 T C 1.903 176.681 174.700 0.130 0.000 1.049 276 T CA 1.910 64.039 62.100 0.048 0.000 1.162 276 T CB -0.365 68.493 68.868 -0.018 0.000 0.863 276 T HN 0.353 nan 8.240 nan 0.000 0.424 277 Q N 0.662 120.524 119.800 0.103 0.000 2.084 277 Q HA 0.064 4.406 4.340 0.004 0.000 0.202 277 Q C 2.713 178.854 176.000 0.234 0.000 0.978 277 Q CA 1.582 57.497 55.803 0.187 0.000 0.844 277 Q CB -0.933 27.917 28.738 0.186 0.000 0.898 277 Q HN 0.590 nan 8.270 nan 0.000 0.426 278 A N 0.431 123.371 122.820 0.200 0.000 1.902 278 A HA -0.172 4.150 4.320 0.004 0.000 0.217 278 A C 2.375 180.078 177.584 0.199 0.000 1.181 278 A CA 2.092 54.248 52.037 0.198 0.000 0.623 278 A CB -0.896 18.209 19.000 0.174 0.000 0.818 278 A HN 0.398 nan 8.150 nan 0.000 0.443 279 T N -0.927 113.730 114.554 0.172 0.000 2.708 279 T HA -0.120 4.233 4.350 0.004 0.000 0.266 279 T C 1.629 176.418 174.700 0.149 0.000 1.037 279 T CA 1.549 63.725 62.100 0.126 0.000 1.146 279 T CB -0.417 68.451 68.868 0.001 0.000 0.865 279 T HN 0.436 nan 8.240 nan 0.000 0.435 280 F N 1.713 121.696 119.950 0.056 0.000 2.069 280 F HA -0.152 4.378 4.527 0.004 0.000 0.298 280 F C 2.179 178.033 175.800 0.088 0.000 1.113 280 F CA 1.401 59.447 58.000 0.078 0.000 1.214 280 F CB -0.272 38.824 39.000 0.160 0.000 0.978 280 F HN 0.013 nan 8.300 nan 0.000 0.474 281 M N -0.638 119.185 119.600 0.372 0.000 2.200 281 M HA -0.102 4.381 4.480 0.004 0.000 0.265 281 M C 2.249 178.592 176.300 0.072 0.000 1.066 281 M CA 0.936 56.319 55.300 0.139 0.000 1.127 281 M CB -1.402 31.146 32.600 -0.087 0.000 1.379 281 M HN 0.069 nan 8.290 nan 0.000 0.420 282 V N -0.155 119.849 119.914 0.150 0.000 2.307 282 V HA -0.250 3.872 4.120 0.004 0.000 0.245 282 V C 2.233 178.386 176.094 0.099 0.000 1.045 282 V CA 1.752 64.124 62.300 0.120 0.000 1.024 282 V CB -0.756 31.155 31.823 0.148 0.000 0.651 282 V HN 0.228 nan 8.190 nan 0.000 0.449 283 F N -0.091 119.827 119.950 -0.054 0.000 2.171 283 F HA -0.219 4.311 4.527 0.004 0.000 0.300 283 F C 2.675 178.519 175.800 0.074 0.000 1.090 283 F CA 1.960 59.932 58.000 -0.047 0.000 1.293 283 F CB -0.239 38.682 39.000 -0.132 0.000 1.013 283 F HN 0.137 nan 8.300 nan 0.000 0.486 284 Q N 0.512 120.400 119.800 0.147 0.000 2.050 284 Q HA -0.205 4.137 4.340 0.004 0.000 0.202 284 Q C 2.351 178.407 176.000 0.094 0.000 0.980 284 Q CA 1.572 57.437 55.803 0.103 0.000 0.840 284 Q CB -0.230 28.483 28.738 -0.043 0.000 0.898 284 Q HN 0.395 nan 8.270 nan 0.000 0.424 285 A N 0.831 123.671 122.820 0.034 0.000 1.855 285 A HA -0.128 4.195 4.320 0.004 0.000 0.215 285 A C 2.065 179.695 177.584 0.077 0.000 1.191 285 A CA 1.159 53.200 52.037 0.007 0.000 0.613 285 A CB -0.732 18.243 19.000 -0.042 0.000 0.829 285 A HN 0.444 nan 8.150 nan 0.000 0.442 286 L N -0.797 120.477 121.223 0.086 0.000 2.141 286 L HA -0.153 4.190 4.340 0.004 0.000 0.209 286 L C 3.054 180.028 176.870 0.175 0.000 1.094 286 L CA 0.826 55.749 54.840 0.138 0.000 0.763 286 L CB -0.590 41.500 42.059 0.051 0.000 0.908 286 L HN 0.464 nan 8.230 nan 0.000 0.437 287 A N -0.161 122.752 122.820 0.155 0.000 1.877 287 A HA -0.287 4.035 4.320 0.004 0.000 0.216 287 A C 2.266 179.785 177.584 -0.108 0.000 1.186 287 A CA 1.877 53.861 52.037 -0.089 0.000 0.620 287 A CB -0.547 18.409 19.000 -0.073 0.000 0.822 287 A HN 0.458 nan 8.150 nan 0.000 0.443 288 Q N -2.007 117.798 119.800 0.009 0.000 2.119 288 Q HA -0.209 4.133 4.340 0.004 0.000 0.201 288 Q C 1.893 177.922 176.000 0.048 0.000 0.972 288 Q CA 1.760 57.575 55.803 0.020 0.000 0.847 288 Q CB -0.347 28.428 28.738 0.063 0.000 0.903 288 Q HN 0.776 nan 8.270 nan 0.000 0.433 289 Y N 1.104 121.395 120.300 -0.015 0.000 2.128 289 Y HA -0.267 4.285 4.550 0.004 0.000 0.284 289 Y C 1.901 177.777 175.900 -0.040 0.000 1.154 289 Y CA 2.291 60.407 58.100 0.026 0.000 1.149 289 Y CB -0.232 38.248 38.460 0.033 0.000 0.976 289 Y HN 0.180 nan 8.280 nan 0.000 0.505 290 Q N 0.098 119.646 119.800 -0.421 0.000 2.167 290 Q HA -0.173 4.170 4.340 0.004 0.000 0.202 290 Q C 2.289 178.016 176.000 -0.454 0.000 0.970 290 Q CA 1.555 56.872 55.803 -0.809 0.000 0.855 290 Q CB -0.165 28.071 28.738 -0.837 0.000 0.911 290 Q HN 0.475 nan 8.270 nan 0.000 0.438 291 K N 0.457 120.695 120.400 -0.269 0.000 2.097 291 K HA -0.164 4.159 4.320 0.004 0.000 0.205 291 K C 0.808 177.357 176.600 -0.086 0.000 1.050 291 K CA 1.557 57.750 56.287 -0.157 0.000 0.938 291 K CB 0.296 32.721 32.500 -0.124 0.000 0.718 291 K HN 0.100 nan 8.250 nan 0.000 0.442 292 D N -0.037 120.338 120.400 -0.041 0.000 2.259 292 D HA 0.067 4.709 4.640 0.004 0.000 0.216 292 D C -0.035 176.260 176.300 -0.007 0.000 0.961 292 D CA 0.483 54.526 54.000 0.071 0.000 0.878 292 D CB 0.108 41.065 40.800 0.261 0.000 1.009 292 D HN 0.209 nan 8.370 nan 0.000 0.490 293 A N 2.429 125.208 122.820 -0.069 0.000 2.362 293 A HA 0.424 4.746 4.320 0.004 0.000 0.276 293 A C -2.275 175.169 177.584 -0.234 0.000 1.153 293 A CA -1.107 50.819 52.037 -0.185 0.000 0.813 293 A CB 0.100 19.052 19.000 -0.080 0.000 1.081 293 A HN -0.065 nan 8.150 nan 0.000 0.507 294 P HA 0.092 nan 4.420 nan 0.000 0.267 294 P C -0.755 176.463 177.300 -0.137 0.000 1.209 294 P CA 0.251 63.226 63.100 -0.209 0.000 0.763 294 P CB 0.357 31.910 31.700 -0.244 0.000 0.816 295 D N 0.436 120.750 120.400 -0.144 0.000 2.737 295 D HA -0.172 4.470 4.640 0.004 0.000 0.238 295 D C 0.356 176.566 176.300 -0.151 0.000 1.157 295 D CA 0.973 54.870 54.000 -0.171 0.000 0.694 295 D CB -1.499 39.239 40.800 -0.102 0.000 1.021 295 D HN 0.721 nan 8.370 nan 0.000 0.420 296 H N -1.346 117.661 119.070 -0.105 0.000 2.679 296 H HA 0.416 4.974 4.556 0.004 0.000 0.369 296 H C 0.743 176.124 175.328 0.089 0.000 1.178 296 H CA -0.277 55.727 56.048 -0.073 0.000 1.419 296 H CB 0.508 30.010 29.762 -0.433 0.000 1.458 296 H HN 0.088 nan 8.280 nan 0.000 0.605 297 Q N 0.241 120.295 119.800 0.423 0.000 2.474 297 Q HA 0.007 4.350 4.340 0.004 0.000 0.256 297 Q C -0.130 176.067 176.000 0.328 0.000 1.048 297 Q CA -0.112 55.864 55.803 0.289 0.000 0.922 297 Q CB 0.431 29.326 28.738 0.261 0.000 1.288 297 Q HN 0.692 nan 8.270 nan 0.000 0.484 298 E N 1.448 121.755 120.200 0.178 0.000 2.289 298 E HA 0.259 4.612 4.350 0.004 0.000 0.278 298 E C -1.319 175.367 176.600 0.143 0.000 1.032 298 E CA 0.082 56.578 56.400 0.160 0.000 0.854 298 E CB 0.360 30.109 29.700 0.082 0.000 1.046 298 E HN 0.411 nan 8.360 nan 0.000 0.409 303 V N 2.467 122.435 119.914 0.090 0.000 3.506 303 V HA 0.014 4.136 4.120 0.004 0.000 0.263 303 V C 2.151 178.365 176.094 0.200 0.000 1.203 303 V CA 0.972 63.336 62.300 0.107 0.000 1.133 303 V CB 0.113 31.848 31.823 -0.147 0.000 0.802 303 V HN 0.578 nan 8.190 nan 0.000 0.459 304 S N 0.853 116.745 115.700 0.320 0.000 2.387 304 S HA -0.203 4.269 4.470 0.004 0.000 0.230 304 S C 1.885 176.586 174.600 0.168 0.000 1.035 304 S CA 1.695 60.075 58.200 0.300 0.000 1.014 304 S CB -0.301 62.996 63.200 0.161 0.000 0.836 304 S HN 0.483 nan 8.310 nan 0.000 0.466 305 L N 1.215 122.507 121.223 0.114 0.000 2.201 305 L HA 0.004 4.346 4.340 0.004 0.000 0.212 305 L C 1.855 178.744 176.870 0.032 0.000 1.105 305 L CA 1.687 56.568 54.840 0.067 0.000 0.775 305 L CB -0.533 41.561 42.059 0.058 0.000 0.913 305 L HN 0.113 nan 8.230 nan 0.000 0.440 306 Q N -1.318 118.483 119.800 0.002 0.000 2.302 306 Q HA 0.173 4.515 4.340 0.004 0.000 0.202 306 Q C 0.235 176.224 176.000 -0.018 0.000 0.936 306 Q CA 0.610 56.362 55.803 -0.086 0.000 0.886 306 Q CB 0.197 28.768 28.738 -0.278 0.000 0.986 306 Q HN 0.267 nan 8.270 nan 0.000 0.487 307 L N 1.228 122.490 121.223 0.064 0.000 2.732 307 L HA 0.417 4.760 4.340 0.004 0.000 0.246 307 L C -2.571 174.426 176.870 0.211 0.000 1.407 307 L CA -2.200 52.723 54.840 0.139 0.000 0.861 307 L CB 0.620 42.764 42.059 0.141 0.000 1.161 307 L HN -0.089 nan 8.230 nan 0.000 0.510 308 P HA 0.291 nan 4.420 nan 0.000 0.270 308 P C 0.253 177.615 177.300 0.102 0.000 1.223 308 P CA 0.183 63.346 63.100 0.106 0.000 0.785 308 P CB 0.500 32.241 31.700 0.068 0.000 0.923 309 S N 0.000 115.743 115.700 0.072 0.000 2.498 309 S HA 0.000 4.472 4.470 0.004 0.000 0.327 309 S CA 0.000 58.233 58.200 0.056 0.000 1.107 309 S CB 0.000 63.226 63.200 0.043 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517