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 1t4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LAVSPGEKVT MScRSSRTRK NYLAWYQQKP GQSPTKLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAIYYcKQ SYDLPXTFGA DATA SEQUENCE GTKLELKRSD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 I N 1.117 121.711 120.570 0.040 0.000 2.331 2 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 2 I C -0.000 176.136 176.117 0.033 0.000 0.998 2 I CA -0.664 60.663 61.300 0.045 0.000 1.267 2 I CB 1.495 39.530 38.000 0.058 0.000 1.386 2 I HN 0.394 nan 8.210 nan 0.000 0.476 3 Q N 7.152 126.973 119.800 0.035 0.000 2.322 3 Q HA 0.518 4.857 4.340 -0.001 0.000 0.265 3 Q C -1.503 174.519 176.000 0.037 0.000 0.985 3 Q CA -0.989 54.835 55.803 0.036 0.000 0.849 3 Q CB 2.360 31.121 28.738 0.038 0.000 1.274 3 Q HN 0.459 nan 8.270 nan 0.000 0.449 4 M N 3.400 123.021 119.600 0.035 0.000 2.088 4 M HA 0.271 4.750 4.480 -0.001 0.000 0.346 4 M C -0.616 175.720 176.300 0.059 0.000 1.111 4 M CA -0.347 54.973 55.300 0.033 0.000 1.017 4 M CB 1.066 33.667 32.600 0.001 0.000 1.568 4 M HN 0.724 nan 8.290 nan 0.000 0.445 5 T N 1.311 115.905 114.554 0.066 0.000 2.758 5 T HA 0.611 4.960 4.350 -0.001 0.000 0.285 5 T C -0.244 174.514 174.700 0.096 0.000 0.981 5 T CA -0.774 61.373 62.100 0.078 0.000 0.965 5 T CB 2.004 70.914 68.868 0.070 0.000 0.927 5 T HN 0.649 nan 8.240 nan 0.000 0.448 6 Q N 1.845 121.710 119.800 0.108 0.000 2.297 6 Q HA 0.704 5.043 4.340 -0.001 0.000 0.268 6 Q C -0.915 175.162 176.000 0.127 0.000 1.045 6 Q CA -0.731 55.156 55.803 0.139 0.000 0.861 6 Q CB 1.609 30.440 28.738 0.155 0.000 1.344 6 Q HN 1.013 nan 8.270 nan 0.000 0.452 7 S N 1.184 116.972 115.700 0.147 0.000 2.565 7 S HA 0.581 5.050 4.470 -0.001 0.000 0.274 7 S C -3.001 171.668 174.600 0.115 0.000 1.144 7 S CA -1.154 57.114 58.200 0.112 0.000 0.849 7 S CB 1.737 64.990 63.200 0.090 0.000 1.103 7 S HN 0.490 nan 8.310 nan 0.000 0.455 8 P HA 0.395 nan 4.420 nan 0.000 0.278 8 P C 0.534 177.876 177.300 0.069 0.000 1.266 8 P CA -0.439 62.702 63.100 0.068 0.000 0.807 8 P CB 0.956 32.687 31.700 0.051 0.000 1.094 9 S N 0.480 116.214 115.700 0.056 0.000 2.354 9 S HA -0.073 4.396 4.470 -0.001 0.000 0.219 9 S C 1.065 175.693 174.600 0.046 0.000 1.035 9 S CA 1.517 59.745 58.200 0.048 0.000 1.037 9 S CB -0.674 62.548 63.200 0.037 0.000 0.956 9 S HN 0.792 nan 8.310 nan 0.000 0.428 10 S N 0.173 115.900 115.700 0.045 0.000 2.526 10 S HA 0.738 5.207 4.470 -0.001 0.000 0.293 10 S C -1.025 173.607 174.600 0.055 0.000 1.092 10 S CA -0.930 57.301 58.200 0.051 0.000 0.980 10 S CB 1.619 64.845 63.200 0.043 0.000 1.048 10 S HN 0.255 nan 8.310 nan 0.000 0.483 11 L N 1.879 123.142 121.223 0.067 0.000 2.365 11 L HA 0.794 5.133 4.340 -0.001 0.000 0.273 11 L C -0.337 176.576 176.870 0.072 0.000 1.000 11 L CA -0.937 53.939 54.840 0.060 0.000 0.819 11 L CB 2.081 44.169 42.059 0.049 0.000 1.284 11 L HN 0.983 nan 8.230 nan 0.000 0.418 12 A N 3.537 126.397 122.820 0.068 0.000 2.318 12 A HA 0.791 5.110 4.320 -0.001 0.000 0.324 12 A C -1.091 176.532 177.584 0.065 0.000 1.170 12 A CA -0.464 51.625 52.037 0.085 0.000 0.810 12 A CB 1.834 20.894 19.000 0.100 0.000 1.198 12 A HN 0.453 nan 8.150 nan 0.000 0.484 13 V N 1.755 121.706 119.914 0.062 0.000 3.188 13 V HA 0.665 4.784 4.120 -0.001 0.000 0.305 13 V C -0.439 175.670 176.094 0.026 0.000 1.232 13 V CA -0.450 61.871 62.300 0.035 0.000 1.043 13 V CB 2.790 34.622 31.823 0.015 0.000 1.068 13 V HN 0.971 nan 8.190 nan 0.000 0.439 14 S N 4.945 120.649 115.700 0.007 0.000 2.489 14 S HA 0.546 5.015 4.470 -0.001 0.000 0.291 14 S C -2.803 171.786 174.600 -0.018 0.000 1.151 14 S CA -1.051 57.144 58.200 -0.008 0.000 1.082 14 S CB 1.587 64.781 63.200 -0.011 0.000 1.019 14 S HN 0.760 nan 8.310 nan 0.000 0.492 15 P HA 0.074 nan 4.420 nan 0.000 0.260 15 P C 0.883 178.163 177.300 -0.034 0.000 1.172 15 P CA 1.046 64.128 63.100 -0.030 0.000 0.760 15 P CB 0.126 31.807 31.700 -0.032 0.000 0.773 16 G N 2.378 111.152 108.800 -0.043 0.000 2.307 16 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.210 16 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.210 16 G C 0.192 175.061 174.900 -0.051 0.000 1.005 16 G CA -0.269 44.803 45.100 -0.047 0.000 0.634 16 G HN 0.545 nan 8.290 nan 0.000 0.496 17 E N 0.516 120.688 120.200 -0.045 0.000 2.585 17 E HA 0.479 4.828 4.350 -0.001 0.000 0.256 17 E C 0.159 176.721 176.600 -0.064 0.000 1.383 17 E CA 0.048 56.421 56.400 -0.045 0.000 1.029 17 E CB 0.554 30.235 29.700 -0.031 0.000 1.044 17 E HN 0.335 nan 8.360 nan 0.000 0.595 18 K N 0.455 120.818 120.400 -0.062 0.000 2.422 18 K HA 0.453 4.772 4.320 -0.001 0.000 0.251 18 K C -1.373 175.185 176.600 -0.071 0.000 0.933 18 K CA -0.578 55.661 56.287 -0.080 0.000 0.798 18 K CB 1.608 34.062 32.500 -0.077 0.000 1.238 18 K HN 0.377 nan 8.250 nan 0.000 0.428 19 V N -1.142 118.717 119.914 -0.091 0.000 3.159 19 V HA 0.728 4.847 4.120 -0.001 0.000 0.308 19 V C -0.862 175.166 176.094 -0.111 0.000 1.190 19 V CA -0.757 61.495 62.300 -0.081 0.000 1.037 19 V CB 1.446 33.228 31.823 -0.069 0.000 1.060 19 V HN 0.960 nan 8.190 nan 0.000 0.437 20 T N 0.128 114.626 114.554 -0.093 0.000 2.916 20 T HA 0.811 5.160 4.350 -0.001 0.000 0.305 20 T C -0.731 173.921 174.700 -0.080 0.000 1.119 20 T CA -0.729 61.303 62.100 -0.115 0.000 1.008 20 T CB 1.906 70.723 68.868 -0.085 0.000 1.129 20 T HN 1.459 nan 8.240 nan 0.000 0.480 21 M N 0.994 120.530 119.600 -0.106 0.000 2.530 21 M HA 0.779 5.258 4.480 -0.001 0.000 0.307 21 M C -0.625 175.733 176.300 0.096 0.000 1.161 21 M CA -0.896 54.410 55.300 0.009 0.000 0.903 21 M CB 2.401 35.030 32.600 0.048 0.000 1.711 21 M HN 0.763 nan 8.290 nan 0.000 0.451 22 S N 0.979 116.805 115.700 0.211 0.000 2.578 22 S HA 0.790 5.260 4.470 -0.001 0.000 0.301 22 S C -0.979 173.861 174.600 0.400 0.000 1.091 22 S CA -0.719 57.661 58.200 0.300 0.000 1.032 22 S CB 2.004 65.313 63.200 0.182 0.000 1.064 22 S HN 0.972 nan 8.310 nan 0.000 0.508 23 c N 2.425 121.284 118.600 0.431 0.000 2.397 23 c HA 0.692 5.261 4.570 -0.001 0.000 0.325 23 c C -0.728 173.517 174.090 0.258 0.000 1.201 23 c CA -0.419 56.069 56.329 0.265 0.000 1.377 23 c CB 0.271 42.808 42.510 0.045 0.000 2.038 23 c HN 1.039 nan 8.230 nan 0.000 0.457 24 R N 3.870 124.474 120.500 0.174 0.000 2.439 24 R HA 0.524 4.864 4.340 -0.001 0.000 0.310 24 R C -0.203 176.167 176.300 0.118 0.000 0.955 24 R CA -0.076 56.121 56.100 0.161 0.000 0.853 24 R CB 2.032 32.402 30.300 0.116 0.000 1.171 24 R HN 0.874 nan 8.270 nan 0.000 0.449 25 S N 0.565 116.346 115.700 0.134 0.000 2.554 25 S HA 0.059 4.528 4.470 -0.001 0.000 0.278 25 S C 1.310 175.952 174.600 0.070 0.000 1.242 25 S CA -0.644 57.608 58.200 0.085 0.000 1.051 25 S CB 1.808 65.063 63.200 0.092 0.000 0.986 25 S HN 0.680 nan 8.310 nan 0.000 0.502 26 S N 2.708 118.440 115.700 0.053 0.000 2.440 26 S HA -0.185 4.285 4.470 -0.001 0.000 0.238 26 S C 1.302 175.926 174.600 0.041 0.000 1.010 26 S CA 0.815 59.042 58.200 0.046 0.000 0.972 26 S CB -0.810 62.415 63.200 0.042 0.000 0.774 26 S HN 0.956 nan 8.310 nan 0.000 0.501 27 R N -0.785 119.763 120.500 0.079 0.000 1.354 27 R HA -0.173 4.166 4.340 -0.001 0.000 0.055 27 R C 1.553 177.878 176.300 0.040 0.000 0.949 27 R CA 2.077 58.211 56.100 0.057 0.000 1.971 27 R CB -2.702 27.636 30.300 0.064 0.000 0.284 27 R HN 0.685 nan 8.270 nan 0.000 0.723 28 T N -0.665 113.927 114.554 0.063 0.000 3.107 28 T HA 0.264 4.613 4.350 -0.001 0.000 0.249 28 T C 0.627 175.273 174.700 -0.089 0.000 1.096 28 T CA 0.443 62.543 62.100 -0.001 0.000 1.012 28 T CB 0.094 68.992 68.868 0.050 0.000 0.977 28 T HN 0.380 nan 8.240 nan 0.000 0.527 29 R N 0.618 121.090 120.500 -0.047 0.000 3.627 29 R HA -0.110 4.230 4.340 -0.001 0.000 0.281 29 R C -0.754 175.444 176.300 -0.169 0.000 1.140 29 R CA 0.680 56.730 56.100 -0.083 0.000 0.761 29 R CB -1.038 29.208 30.300 -0.090 0.000 1.181 29 R HN 0.427 nan 8.270 nan 0.000 0.472 30 K N 0.579 120.852 120.400 -0.211 0.000 2.328 30 K HA 0.379 4.698 4.320 -0.001 0.000 0.246 30 K C -0.081 176.347 176.600 -0.287 0.000 0.955 30 K CA -0.914 55.113 56.287 -0.434 0.000 0.817 30 K CB 1.199 33.111 32.500 -0.980 0.000 1.208 30 K HN -0.011 nan 8.250 nan 0.000 0.432 31 N N 1.727 120.292 118.700 -0.225 0.000 2.424 31 N HA 0.218 4.957 4.740 -0.001 0.000 0.271 31 N C -1.027 174.435 175.510 -0.080 0.000 0.985 31 N CA -0.307 52.754 53.050 0.018 0.000 0.921 31 N CB 0.781 39.441 38.487 0.288 0.000 1.149 31 N HN 0.340 nan 8.380 nan 0.000 0.492 32 Y N 2.696 123.110 120.300 0.190 0.000 2.650 32 Y HA 0.390 4.940 4.550 -0.001 0.000 0.343 32 Y C 0.173 176.066 175.900 -0.012 0.000 1.078 32 Y CA -0.404 57.818 58.100 0.204 0.000 1.356 32 Y CB 0.491 39.092 38.460 0.235 0.000 1.204 32 Y HN 0.341 nan 8.280 nan 0.000 0.508 33 L N 2.318 123.517 121.223 -0.040 0.000 2.526 33 L HA 0.927 5.266 4.340 -0.001 0.000 0.263 33 L C -1.442 175.289 176.870 -0.231 0.000 0.943 33 L CA -0.411 54.249 54.840 -0.299 0.000 0.859 33 L CB 1.477 43.067 42.059 -0.781 0.000 1.313 33 L HN 0.448 nan 8.230 nan 0.000 0.406 34 A N 3.149 125.790 122.820 -0.298 0.000 2.479 34 A HA 0.877 5.196 4.320 -0.001 0.000 0.296 34 A C -2.304 175.038 177.584 -0.404 0.000 1.121 34 A CA -0.484 51.406 52.037 -0.244 0.000 0.743 34 A CB 1.154 20.004 19.000 -0.250 0.000 1.323 34 A HN 0.689 nan 8.150 nan 0.000 0.415 35 W N -0.298 120.904 121.300 -0.163 0.000 2.587 35 W HA 0.665 5.325 4.660 -0.001 0.000 0.324 35 W C -1.225 175.213 176.519 -0.136 0.000 1.040 35 W CA 0.080 57.410 57.345 -0.024 0.000 1.222 35 W CB 1.388 30.865 29.460 0.029 0.000 1.381 35 W HN 0.583 nan 8.180 nan 0.000 0.483 36 Y N 1.458 121.978 120.300 0.368 0.000 2.468 36 Y HA 0.370 4.919 4.550 -0.001 0.000 0.342 36 Y C 0.044 176.083 175.900 0.232 0.000 1.021 36 Y CA -1.186 57.073 58.100 0.265 0.000 1.079 36 Y CB 2.149 40.772 38.460 0.271 0.000 1.226 36 Y HN 0.292 nan 8.280 nan 0.000 0.460 37 Q N 3.112 123.045 119.800 0.222 0.000 2.331 37 Q HA 0.333 4.672 4.340 -0.001 0.000 0.267 37 Q C -1.499 174.475 176.000 -0.043 0.000 1.006 37 Q CA -0.858 54.892 55.803 -0.090 0.000 0.818 37 Q CB 1.609 30.263 28.738 -0.140 0.000 1.276 37 Q HN 0.794 nan 8.270 nan 0.000 0.450 38 Q N 4.343 124.075 119.800 -0.113 0.000 2.401 38 Q HA 0.314 4.654 4.340 -0.001 0.000 0.260 38 Q C -1.223 174.729 176.000 -0.081 0.000 1.034 38 Q CA -0.494 55.291 55.803 -0.029 0.000 0.737 38 Q CB 1.085 29.876 28.738 0.088 0.000 1.227 38 Q HN 0.479 nan 8.270 nan 0.000 0.488 39 K N 3.621 123.985 120.400 -0.060 0.000 2.202 39 K HA 0.290 4.610 4.320 -0.001 0.000 0.264 39 K C -2.382 174.206 176.600 -0.021 0.000 1.010 39 K CA -1.692 54.570 56.287 -0.042 0.000 0.940 39 K CB 0.278 32.767 32.500 -0.018 0.000 0.983 39 K HN 0.432 nan 8.250 nan 0.000 0.475 40 P HA -0.126 nan 4.420 nan 0.000 0.260 40 P C 0.594 177.892 177.300 -0.003 0.000 1.172 40 P CA 1.214 64.313 63.100 -0.002 0.000 0.760 40 P CB 0.303 32.002 31.700 -0.001 0.000 0.773 41 G N 1.966 110.766 108.800 -0.000 0.000 2.220 41 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.269 41 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.269 41 G C 0.201 175.095 174.900 -0.010 0.000 0.977 41 G CA 0.083 45.180 45.100 -0.004 0.000 0.634 41 G HN 0.576 nan 8.290 nan 0.000 0.539 42 Q N 0.003 119.796 119.800 -0.012 0.000 2.286 42 Q HA 0.658 4.997 4.340 -0.001 0.000 0.250 42 Q C 0.434 176.421 176.000 -0.022 0.000 1.021 42 Q CA -0.163 55.632 55.803 -0.014 0.000 0.930 42 Q CB 1.477 30.209 28.738 -0.009 0.000 1.266 42 Q HN 0.531 nan 8.270 nan 0.000 0.491 43 S N -0.132 115.553 115.700 -0.025 0.000 2.646 43 S HA 0.523 4.993 4.470 -0.001 0.000 0.276 43 S C -2.471 172.114 174.600 -0.024 0.000 1.222 43 S CA -1.365 56.811 58.200 -0.041 0.000 1.014 43 S CB 0.624 63.796 63.200 -0.046 0.000 0.991 43 S HN 0.253 nan 8.310 nan 0.000 0.533 44 P HA 0.246 nan 4.420 nan 0.000 0.267 44 P C -0.698 176.666 177.300 0.107 0.000 1.200 44 P CA 0.036 63.147 63.100 0.019 0.000 0.772 44 P CB 0.348 31.985 31.700 -0.106 0.000 0.855 45 T N 2.047 116.717 114.554 0.193 0.000 2.879 45 T HA 0.238 4.588 4.350 -0.001 0.000 0.290 45 T C -0.476 174.354 174.700 0.218 0.000 0.993 45 T CA -0.811 61.397 62.100 0.179 0.000 0.975 45 T CB 0.954 69.862 68.868 0.067 0.000 0.981 45 T HN 0.266 nan 8.240 nan 0.000 0.439 46 K N 3.323 123.802 120.400 0.132 0.000 2.416 46 K HA 0.183 4.502 4.320 -0.001 0.000 0.283 46 K C 0.154 176.670 176.600 -0.140 0.000 1.037 46 K CA -0.413 55.701 56.287 -0.289 0.000 0.995 46 K CB 0.396 32.656 32.500 -0.401 0.000 0.938 46 K HN 0.272 nan 8.250 nan 0.000 0.475 47 L N 5.131 126.275 121.223 -0.132 0.000 2.286 47 L HA 0.286 4.625 4.340 -0.001 0.000 0.203 47 L C 0.433 177.300 176.870 -0.005 0.000 1.068 47 L CA 0.929 55.715 54.840 -0.090 0.000 0.811 47 L CB 0.055 42.013 42.059 -0.168 0.000 0.989 47 L HN 0.623 nan 8.230 nan 0.000 0.467 48 I N -1.335 119.256 120.570 0.035 0.000 2.656 48 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 48 I C -1.242 174.936 176.117 0.102 0.000 1.144 48 I CA -1.040 60.321 61.300 0.102 0.000 1.038 48 I CB 2.172 40.264 38.000 0.153 0.000 1.244 48 I HN -0.052 nan 8.210 nan 0.000 0.420 49 Y N 2.267 122.513 120.300 -0.090 0.000 2.549 49 Y HA 0.615 5.164 4.550 -0.001 0.000 0.339 49 Y C -0.621 175.275 175.900 -0.006 0.000 1.053 49 Y CA -2.112 55.879 58.100 -0.181 0.000 1.105 49 Y CB 0.644 38.854 38.460 -0.417 0.000 1.258 49 Y HN 0.629 nan 8.280 nan 0.000 0.478 50 W N 1.590 122.864 121.300 -0.045 0.000 5.361 50 W HA -0.235 4.424 4.660 -0.001 0.000 0.385 50 W C 1.163 177.617 176.519 -0.107 0.000 1.458 50 W CA 2.127 59.374 57.345 -0.163 0.000 0.922 50 W CB -1.965 27.355 29.460 -0.233 0.000 2.606 50 W HN 1.551 nan 8.180 nan 0.000 1.450 51 A N -1.875 121.036 122.820 0.153 0.000 4.411 51 A HA -0.351 3.968 4.320 -0.001 0.000 0.252 51 A C 1.307 179.037 177.584 0.244 0.000 0.659 51 A CA 3.379 55.560 52.037 0.240 0.000 1.147 51 A CB -1.806 17.448 19.000 0.423 0.000 1.142 51 A HN 1.664 nan 8.150 nan 0.000 0.682 52 S N -2.669 113.102 115.700 0.119 0.000 2.745 52 S HA 0.500 4.969 4.470 -0.001 0.000 0.232 52 S C -0.277 174.303 174.600 -0.032 0.000 0.804 52 S CA 0.574 58.811 58.200 0.061 0.000 1.071 52 S CB -0.102 63.137 63.200 0.066 0.000 1.480 52 S HN 0.972 nan 8.310 nan 0.000 0.467 53 T N 3.014 117.478 114.554 -0.151 0.000 2.912 53 T HA 0.407 4.756 4.350 -0.001 0.000 0.326 53 T C -0.009 174.575 174.700 -0.194 0.000 1.080 53 T CA -0.601 61.325 62.100 -0.290 0.000 1.000 53 T CB 0.752 69.163 68.868 -0.761 0.000 1.008 53 T HN 0.341 nan 8.240 nan 0.000 0.473 54 R N 2.309 122.795 120.500 -0.023 0.000 2.585 54 R HA 0.113 4.452 4.340 -0.001 0.000 0.275 54 R C 0.751 177.137 176.300 0.144 0.000 1.018 54 R CA -0.196 55.942 56.100 0.064 0.000 1.072 54 R CB 0.598 30.944 30.300 0.078 0.000 0.953 54 R HN 0.535 nan 8.270 nan 0.000 0.419 55 E N 1.049 121.346 120.200 0.162 0.000 2.397 55 E HA 0.036 4.385 4.350 -0.001 0.000 0.254 55 E C -0.256 176.407 176.600 0.104 0.000 1.231 55 E CA 0.041 56.543 56.400 0.170 0.000 0.954 55 E CB 0.781 30.521 29.700 0.066 0.000 1.024 55 E HN 0.453 nan 8.360 nan 0.000 0.481 56 S N 0.240 115.980 115.700 0.066 0.000 2.507 56 S HA 0.293 4.762 4.470 -0.001 0.000 0.299 56 S C 0.936 175.562 174.600 0.043 0.000 1.214 56 S CA 0.472 58.700 58.200 0.048 0.000 1.137 56 S CB 0.059 63.272 63.200 0.021 0.000 1.009 56 S HN 0.724 nan 8.310 nan 0.000 0.512 57 G N 2.036 110.868 108.800 0.053 0.000 2.195 57 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.224 57 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.224 57 G C 0.093 175.038 174.900 0.076 0.000 0.990 57 G CA -0.283 44.850 45.100 0.054 0.000 0.639 57 G HN 0.682 nan 8.290 nan 0.000 0.514 58 V N 4.110 124.077 119.914 0.088 0.000 2.555 58 V HA 0.408 4.527 4.120 -0.001 0.000 0.286 58 V C -0.628 175.574 176.094 0.181 0.000 1.044 58 V CA -0.880 61.500 62.300 0.134 0.000 1.026 58 V CB 1.066 32.949 31.823 0.100 0.000 0.981 58 V HN 0.342 nan 8.190 nan 0.000 0.480 59 P HA 0.118 nan 4.420 nan 0.000 0.270 59 P C -0.058 177.323 177.300 0.135 0.000 1.223 59 P CA -0.214 62.984 63.100 0.163 0.000 0.785 59 P CB 0.941 32.718 31.700 0.128 0.000 0.923 60 D N 0.615 121.041 120.400 0.043 0.000 2.178 60 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 60 D C 2.000 178.273 176.300 -0.045 0.000 0.980 60 D CA 1.261 55.268 54.000 0.013 0.000 0.842 60 D CB -0.388 40.408 40.800 -0.007 0.000 0.948 60 D HN 0.534 nan 8.370 nan 0.000 0.472 61 R N 0.024 120.435 120.500 -0.148 0.000 2.249 61 R HA -0.094 4.245 4.340 -0.001 0.000 0.230 61 R C -0.061 176.027 176.300 -0.354 0.000 1.121 61 R CA 0.557 56.489 56.100 -0.280 0.000 0.997 61 R CB -0.624 29.440 30.300 -0.393 0.000 0.867 61 R HN 0.052 nan 8.270 nan 0.000 0.465 62 F N 1.626 121.539 119.950 -0.061 0.000 2.411 62 F HA 0.317 4.843 4.527 -0.001 0.000 0.355 62 F C 0.009 175.749 175.800 -0.100 0.000 1.117 62 F CA -0.139 57.804 58.000 -0.095 0.000 1.139 62 F CB 1.877 40.845 39.000 -0.052 0.000 1.120 62 F HN -0.176 nan 8.300 nan 0.000 0.493 63 T N 2.464 117.032 114.554 0.022 0.000 2.937 63 T HA 0.613 4.962 4.350 -0.001 0.000 0.297 63 T C -0.038 174.598 174.700 -0.106 0.000 0.991 63 T CA -0.918 61.163 62.100 -0.032 0.000 0.990 63 T CB 1.500 70.340 68.868 -0.047 0.000 0.991 63 T HN 0.777 nan 8.240 nan 0.000 0.440 64 G N 1.456 110.215 108.800 -0.068 0.000 2.432 64 G HA2 0.755 4.714 3.960 -0.001 0.000 0.331 64 G HA3 0.755 4.714 3.960 -0.001 0.000 0.331 64 G C -0.555 174.385 174.900 0.065 0.000 1.170 64 G CA -0.601 44.461 45.100 -0.063 0.000 0.943 64 G HN 0.928 nan 8.290 nan 0.000 0.483 65 S N -0.638 115.144 115.700 0.137 0.000 2.688 65 S HA 0.946 5.415 4.470 -0.001 0.000 0.275 65 S C -0.085 174.632 174.600 0.196 0.000 1.175 65 S CA 0.169 58.451 58.200 0.136 0.000 0.818 65 S CB 1.516 64.737 63.200 0.036 0.000 1.157 65 S HN 2.643 nan 8.310 nan 0.000 0.482 66 G N -0.278 108.522 108.800 0.001 0.000 2.440 66 G HA2 0.429 4.388 3.960 -0.001 0.000 0.684 66 G HA3 0.429 4.388 3.960 -0.001 0.000 0.684 66 G C -0.607 173.947 174.900 -0.577 0.000 1.309 66 G CA -0.059 44.845 45.100 -0.326 0.000 0.931 66 G HN 1.910 nan 8.290 nan 0.000 0.612 67 S N -1.026 114.133 115.700 -0.903 0.000 2.552 67 S HA 0.829 5.299 4.470 -0.001 0.000 0.272 67 S C 1.028 175.294 174.600 -0.558 0.000 1.150 67 S CA 1.339 59.180 58.200 -0.597 0.000 0.849 67 S CB 1.010 64.074 63.200 -0.227 0.000 1.113 67 S HN 2.997 nan 8.310 nan 0.000 0.458 68 G N 2.758 111.432 108.800 -0.210 0.000 2.889 68 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.308 68 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.308 68 G C 0.839 175.753 174.900 0.023 0.000 1.248 68 G CA 1.038 46.086 45.100 -0.086 0.000 0.982 68 G HN 1.286 nan 8.290 nan 0.000 0.571 69 T N 1.171 115.696 114.554 -0.049 0.000 2.985 69 T HA 0.390 4.739 4.350 -0.001 0.000 0.254 69 T C -0.312 174.445 174.700 0.096 0.000 1.021 69 T CA 0.957 63.110 62.100 0.088 0.000 0.957 69 T CB 0.275 69.168 68.868 0.041 0.000 1.047 69 T HN 0.439 nan 8.240 nan 0.000 0.511 70 D N 0.765 121.069 120.400 -0.160 0.000 2.408 70 D HA 0.601 5.241 4.640 -0.001 0.000 0.243 70 D C -1.076 175.041 176.300 -0.305 0.000 1.075 70 D CA -0.258 53.694 54.000 -0.080 0.000 0.832 70 D CB 1.112 41.872 40.800 -0.067 0.000 1.162 70 D HN 0.060 nan 8.370 nan 0.000 0.515 71 F N 0.100 120.134 119.950 0.140 0.000 2.613 71 F HA 0.707 5.233 4.527 -0.001 0.000 0.314 71 F C 0.387 176.366 175.800 0.298 0.000 1.075 71 F CA -0.881 57.252 58.000 0.222 0.000 0.945 71 F CB 2.313 41.494 39.000 0.301 0.000 1.310 71 F HN 0.105 nan 8.300 nan 0.000 0.467 72 T N 0.508 115.324 114.554 0.437 0.000 2.894 72 T HA 0.709 5.058 4.350 -0.001 0.000 0.309 72 T C -2.227 172.337 174.700 -0.228 0.000 1.208 72 T CA -0.639 61.556 62.100 0.158 0.000 1.016 72 T CB 1.676 70.572 68.868 0.047 0.000 1.192 72 T HN 0.673 nan 8.240 nan 0.000 0.491 73 L N 2.184 123.010 121.223 -0.661 0.000 2.346 73 L HA 0.881 5.220 4.340 -0.001 0.000 0.274 73 L C -0.631 175.967 176.870 -0.454 0.000 1.007 73 L CA 0.150 54.451 54.840 -0.899 0.000 0.818 73 L CB 2.224 43.306 42.059 -1.629 0.000 1.284 73 L HN 0.978 nan 8.230 nan 0.000 0.424 74 T N 5.565 119.933 114.554 -0.311 0.000 2.912 74 T HA 0.625 4.975 4.350 -0.001 0.000 0.299 74 T C -0.684 173.909 174.700 -0.179 0.000 1.052 74 T CA -0.241 61.734 62.100 -0.208 0.000 0.996 74 T CB 1.336 70.115 68.868 -0.149 0.000 1.070 74 T HN 0.433 nan 8.240 nan 0.000 0.465 75 I N 2.252 122.698 120.570 -0.208 0.000 2.410 75 I HA 0.253 4.422 4.170 -0.001 0.000 0.286 75 I C 1.268 177.240 176.117 -0.242 0.000 1.009 75 I CA -0.595 60.521 61.300 -0.306 0.000 1.111 75 I CB 1.834 39.626 38.000 -0.347 0.000 1.262 75 I HN 0.618 nan 8.210 nan 0.000 0.443 76 S N 3.702 119.259 115.700 -0.237 0.000 2.414 76 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 76 S C 0.851 175.363 174.600 -0.148 0.000 1.041 76 S CA 1.906 60.006 58.200 -0.166 0.000 1.114 76 S CB -0.145 62.963 63.200 -0.152 0.000 1.064 76 S HN 0.819 nan 8.310 nan 0.000 0.420 77 S N 1.633 117.233 115.700 -0.167 0.000 2.542 77 S HA 0.513 4.982 4.470 -0.001 0.000 0.245 77 S C -0.405 174.106 174.600 -0.147 0.000 1.325 77 S CA -1.023 57.100 58.200 -0.129 0.000 1.176 77 S CB 0.884 64.024 63.200 -0.100 0.000 1.045 77 S HN 0.438 nan 8.310 nan 0.000 0.481 78 V N 1.837 121.673 119.914 -0.131 0.000 2.506 78 V HA 0.134 4.254 4.120 -0.001 0.000 0.296 78 V C 0.255 176.310 176.094 -0.066 0.000 1.004 78 V CA 0.067 62.303 62.300 -0.107 0.000 1.150 78 V CB -0.803 30.983 31.823 -0.062 0.000 0.911 78 V HN 0.853 nan 8.190 nan 0.000 0.476 79 Q N 4.229 123.995 119.800 -0.057 0.000 2.173 79 Q HA 0.658 4.997 4.340 -0.001 0.000 0.186 79 Q C 1.527 177.531 176.000 0.006 0.000 1.018 79 Q CA -0.384 55.403 55.803 -0.028 0.000 1.064 79 Q CB 1.131 29.852 28.738 -0.029 0.000 1.130 79 Q HN 0.786 nan 8.270 nan 0.000 0.553 80 A N 0.560 123.384 122.820 0.006 0.000 1.874 80 A HA -0.186 4.134 4.320 -0.001 0.000 0.214 80 A C 1.745 179.350 177.584 0.036 0.000 1.189 80 A CA 1.696 53.739 52.037 0.011 0.000 0.615 80 A CB -0.666 18.330 19.000 -0.007 0.000 0.830 80 A HN 0.825 nan 8.150 nan 0.000 0.443 81 E N 0.233 120.460 120.200 0.046 0.000 2.510 81 E HA -0.151 4.199 4.350 -0.001 0.000 0.202 81 E C 0.392 177.068 176.600 0.127 0.000 1.072 81 E CA 1.313 57.754 56.400 0.069 0.000 0.883 81 E CB -0.389 29.351 29.700 0.067 0.000 0.818 81 E HN 0.486 nan 8.360 nan 0.000 0.548 82 D N 0.404 120.898 120.400 0.158 0.000 2.355 82 D HA 0.050 4.690 4.640 -0.001 0.000 0.218 82 D C 0.240 176.703 176.300 0.271 0.000 1.004 82 D CA 0.081 54.254 54.000 0.288 0.000 0.880 82 D CB 0.084 41.034 40.800 0.250 0.000 0.911 82 D HN 0.260 nan 8.370 nan 0.000 0.528 83 L N 0.638 121.950 121.223 0.148 0.000 2.584 83 L HA 0.288 4.627 4.340 -0.001 0.000 0.272 83 L C -0.035 176.875 176.870 0.068 0.000 1.195 83 L CA 0.012 54.917 54.840 0.109 0.000 0.920 83 L CB -0.111 41.976 42.059 0.046 0.000 1.173 83 L HN 0.055 nan 8.230 nan 0.000 0.489 84 A N 5.353 128.201 122.820 0.046 0.000 2.375 84 A HA 0.522 4.842 4.320 -0.001 0.000 0.299 84 A C -1.583 175.898 177.584 -0.172 0.000 1.044 84 A CA -0.699 51.268 52.037 -0.116 0.000 0.585 84 A CB 0.360 19.189 19.000 -0.284 0.000 1.438 84 A HN 0.524 nan 8.150 nan 0.000 0.574 85 I N 0.587 120.975 120.570 -0.304 0.000 2.406 85 I HA 0.470 4.639 4.170 -0.001 0.000 0.290 85 I C -1.455 174.366 176.117 -0.494 0.000 0.999 85 I CA -0.400 60.724 61.300 -0.294 0.000 1.124 85 I CB 1.577 39.424 38.000 -0.255 0.000 1.289 85 I HN 0.593 nan 8.210 nan 0.000 0.441 86 Y N 5.433 125.661 120.300 -0.119 0.000 2.330 86 Y HA 0.507 5.057 4.550 -0.001 0.000 0.336 86 Y C -0.650 175.252 175.900 0.005 0.000 1.036 86 Y CA -0.433 57.704 58.100 0.062 0.000 1.125 86 Y CB 1.186 39.755 38.460 0.182 0.000 1.194 86 Y HN 0.326 nan 8.280 nan 0.000 0.469 87 Y N 1.151 121.702 120.300 0.418 0.000 2.536 87 Y HA 0.604 5.153 4.550 -0.001 0.000 0.347 87 Y C -0.244 175.806 175.900 0.250 0.000 1.000 87 Y CA -1.460 56.838 58.100 0.330 0.000 1.051 87 Y CB 1.656 40.298 38.460 0.304 0.000 1.259 87 Y HN 0.710 nan 8.280 nan 0.000 0.468 88 c N 1.002 119.662 118.600 0.100 0.000 2.456 88 c HA 0.840 5.410 4.570 -0.001 0.000 0.325 88 c C -0.737 173.214 174.090 -0.230 0.000 1.217 88 c CA -1.293 54.747 56.329 -0.482 0.000 1.687 88 c CB 0.895 42.702 42.510 -1.172 0.000 2.270 88 c HN 0.919 nan 8.230 nan 0.000 0.499 89 K N 2.624 122.829 120.400 -0.326 0.000 2.463 89 K HA 0.512 4.831 4.320 -0.001 0.000 0.255 89 K C -0.597 175.785 176.600 -0.362 0.000 0.942 89 K CA -0.077 55.913 56.287 -0.495 0.000 0.814 89 K CB 1.387 33.526 32.500 -0.601 0.000 1.122 89 K HN 0.933 nan 8.250 nan 0.000 0.425 90 Q N 1.665 121.280 119.800 -0.308 0.000 2.235 90 Q HA 0.331 4.670 4.340 -0.001 0.000 0.250 90 Q C -0.833 175.116 176.000 -0.085 0.000 0.909 90 Q CA -0.322 55.381 55.803 -0.167 0.000 0.910 90 Q CB 1.952 30.625 28.738 -0.108 0.000 1.223 90 Q HN 0.390 nan 8.270 nan 0.000 0.432 91 S N 1.866 117.595 115.700 0.048 0.000 2.711 91 S HA 0.114 4.583 4.470 -0.001 0.000 0.247 91 S C -0.480 174.155 174.600 0.060 0.000 1.079 91 S CA -0.425 57.806 58.200 0.052 0.000 1.050 91 S CB -0.309 62.957 63.200 0.110 0.000 0.885 91 S HN 0.667 nan 8.310 nan 0.000 0.498 92 Y N 2.790 123.083 120.300 -0.013 0.000 2.365 92 Y HA 0.232 4.781 4.550 -0.001 0.000 0.293 92 Y C 0.237 176.089 175.900 -0.079 0.000 1.119 92 Y CA 0.690 58.767 58.100 -0.038 0.000 1.203 92 Y CB 0.401 38.891 38.460 0.050 0.000 1.026 92 Y HN 0.332 nan 8.280 nan 0.000 0.549 93 D N -0.434 119.932 120.400 -0.055 0.000 2.688 93 D HA 0.213 4.852 4.640 -0.001 0.000 0.210 93 D C -1.407 174.860 176.300 -0.056 0.000 1.333 93 D CA -0.342 53.589 54.000 -0.116 0.000 0.920 93 D CB 0.397 41.145 40.800 -0.087 0.000 1.554 93 D HN 0.104 nan 8.370 nan 0.000 0.579 94 L N 2.414 123.593 121.223 -0.072 0.000 3.386 94 L HA -0.182 4.158 4.340 -0.001 0.000 0.594 94 L C -1.805 175.036 176.870 -0.049 0.000 1.013 94 L CA -0.379 54.430 54.840 -0.051 0.000 1.191 94 L CB -0.898 41.141 42.059 -0.034 0.000 1.210 94 L HN 0.492 nan 8.230 nan 0.000 0.684 98 F N 1.098 121.019 119.950 -0.048 0.000 2.470 98 F HA 0.700 5.226 4.527 -0.001 0.000 0.329 98 F C 1.254 177.063 175.800 0.014 0.000 1.072 98 F CA -0.328 57.646 58.000 -0.045 0.000 0.989 98 F CB 1.428 40.354 39.000 -0.123 0.000 1.193 98 F HN 0.735 nan 8.300 nan 0.000 0.481 99 G N 0.218 109.181 108.800 0.273 0.000 2.599 99 G HA2 0.409 4.368 3.960 -0.001 0.000 0.264 99 G HA3 0.409 4.368 3.960 -0.001 0.000 0.264 99 G C 0.622 175.709 174.900 0.312 0.000 1.200 99 G CA -0.138 45.091 45.100 0.216 0.000 0.896 99 G HN 0.897 nan 8.290 nan 0.000 0.536 100 A N -0.581 122.369 122.820 0.217 0.000 2.121 100 A HA 0.481 4.800 4.320 -0.001 0.000 0.218 100 A C 1.560 179.274 177.584 0.216 0.000 1.154 100 A CA 1.633 53.794 52.037 0.208 0.000 0.679 100 A CB -0.903 18.173 19.000 0.127 0.000 0.795 100 A HN 2.592 nan 8.150 nan 0.000 0.458 101 G N -2.745 106.139 108.800 0.140 0.000 2.675 101 G HA2 0.122 4.081 3.960 -0.001 0.000 0.686 101 G HA3 0.122 4.081 3.960 -0.001 0.000 0.686 101 G C -0.503 174.338 174.900 -0.099 0.000 1.215 101 G CA -0.385 44.575 45.100 -0.233 0.000 0.777 101 G HN 0.683 nan 8.290 nan 0.000 0.638 102 T N 1.282 115.786 114.554 -0.082 0.000 2.815 102 T HA 0.511 4.860 4.350 -0.001 0.000 0.289 102 T C 0.160 174.900 174.700 0.067 0.000 1.000 102 T CA -0.529 61.608 62.100 0.062 0.000 0.958 102 T CB 1.532 70.510 68.868 0.182 0.000 0.944 102 T HN 0.730 nan 8.240 nan 0.000 0.442 103 K N 3.796 124.223 120.400 0.045 0.000 2.250 103 K HA 0.387 4.706 4.320 -0.001 0.000 0.285 103 K C -0.696 175.973 176.600 0.115 0.000 1.097 103 K CA -0.769 55.552 56.287 0.058 0.000 0.913 103 K CB -0.175 32.346 32.500 0.035 0.000 1.179 103 K HN 0.394 nan 8.250 nan 0.000 0.462 104 L N 4.231 125.564 121.223 0.184 0.000 2.278 104 L HA 0.342 4.682 4.340 -0.001 0.000 0.287 104 L C -0.753 176.204 176.870 0.146 0.000 1.072 104 L CA 0.508 55.461 54.840 0.189 0.000 0.819 104 L CB 0.490 42.732 42.059 0.305 0.000 1.176 104 L HN 0.716 nan 8.230 nan 0.000 0.435 105 E N 3.816 124.089 120.200 0.123 0.000 2.249 105 E HA 0.559 4.908 4.350 -0.001 0.000 0.263 105 E C -1.306 175.362 176.600 0.113 0.000 0.950 105 E CA -0.981 55.493 56.400 0.123 0.000 0.827 105 E CB 1.876 31.671 29.700 0.159 0.000 1.220 105 E HN 0.361 nan 8.360 nan 0.000 0.411 106 L N 1.512 122.797 121.223 0.104 0.000 2.344 106 L HA 0.425 4.765 4.340 -0.001 0.000 0.272 106 L C -0.287 176.651 176.870 0.114 0.000 1.035 106 L CA -0.286 54.597 54.840 0.073 0.000 0.807 106 L CB 1.071 43.141 42.059 0.017 0.000 1.237 106 L HN 0.340 nan 8.230 nan 0.000 0.442 107 K N 2.155 122.589 120.400 0.057 0.000 2.244 107 K HA 0.758 5.077 4.320 -0.001 0.000 0.260 107 K C -0.718 175.787 176.600 -0.159 0.000 0.951 107 K CA -0.669 55.647 56.287 0.049 0.000 0.826 107 K CB 1.479 34.040 32.500 0.102 0.000 1.108 107 K HN 0.747 nan 8.250 nan 0.000 0.433 108 R N 0.288 120.492 120.500 -0.492 0.000 2.906 108 R HA 0.449 4.788 4.340 -0.001 0.000 0.258 108 R C -1.095 174.931 176.300 -0.457 0.000 1.156 108 R CA -0.938 54.891 56.100 -0.453 0.000 0.996 108 R CB 0.697 30.715 30.300 -0.470 0.000 1.259 108 R HN 0.559 nan 8.270 nan 0.000 0.462 109 S N 0.150 115.711 115.700 -0.233 0.000 2.576 109 S HA 0.152 4.621 4.470 -0.001 0.000 0.276 109 S C -0.464 174.158 174.600 0.036 0.000 1.339 109 S CA -0.695 57.468 58.200 -0.062 0.000 1.039 109 S CB 0.596 63.786 63.200 -0.016 0.000 0.902 109 S HN 0.524 nan 8.310 nan 0.000 0.516 110 D N 1.389 121.910 120.400 0.201 0.000 2.548 110 D HA 0.409 5.048 4.640 -0.001 0.000 0.231 110 D C -0.069 176.380 176.300 0.249 0.000 1.142 110 D CA 1.235 55.436 54.000 0.336 0.000 0.866 110 D CB 0.235 41.194 40.800 0.265 0.000 1.190 110 D HN 0.910 nan 8.370 nan 0.000 0.469 111 A N 1.191 124.196 122.820 0.309 0.000 2.408 111 A HA 0.696 5.015 4.320 -0.001 0.000 0.295 111 A C -0.629 177.053 177.584 0.163 0.000 1.040 111 A CA -0.657 51.503 52.037 0.205 0.000 0.707 111 A CB 1.459 20.575 19.000 0.193 0.000 1.235 111 A HN 0.572 nan 8.150 nan 0.000 0.418 112 A N 4.139 127.019 122.820 0.101 0.000 2.363 112 A HA 0.760 5.080 4.320 -0.001 0.000 0.270 112 A C -2.109 175.506 177.584 0.052 0.000 1.121 112 A CA -1.414 50.641 52.037 0.030 0.000 0.800 112 A CB -0.189 18.836 19.000 0.041 0.000 1.052 112 A HN 0.631 nan 8.150 nan 0.000 0.493 113 P HA 0.170 nan 4.420 nan 0.000 0.272 113 P C -0.532 176.808 177.300 0.066 0.000 1.223 113 P CA 0.106 63.266 63.100 0.099 0.000 0.784 113 P CB 0.614 32.296 31.700 -0.031 0.000 0.923 114 T N 1.541 116.155 114.554 0.100 0.000 2.753 114 T HA 0.311 4.660 4.350 -0.001 0.000 0.297 114 T C 0.109 174.863 174.700 0.091 0.000 0.981 114 T CA -0.400 61.746 62.100 0.076 0.000 0.956 114 T CB 0.373 69.287 68.868 0.076 0.000 0.936 114 T HN 0.100 nan 8.240 nan 0.000 0.463 115 V N 3.418 123.366 119.914 0.057 0.000 2.439 115 V HA 0.550 4.670 4.120 -0.001 0.000 0.282 115 V C 0.232 176.361 176.094 0.058 0.000 1.039 115 V CA -0.562 61.771 62.300 0.054 0.000 0.913 115 V CB 1.606 33.420 31.823 -0.015 0.000 0.983 115 V HN 0.891 nan 8.190 nan 0.000 0.460 116 S N 4.444 120.217 115.700 0.123 0.000 2.532 116 S HA 0.695 5.164 4.470 -0.001 0.000 0.299 116 S C -0.751 173.841 174.600 -0.013 0.000 1.105 116 S CA -0.366 57.869 58.200 0.059 0.000 1.018 116 S CB 1.739 65.125 63.200 0.310 0.000 1.021 116 S HN 0.603 nan 8.310 nan 0.000 0.483 117 I N 2.929 123.341 120.570 -0.264 0.000 2.441 117 I HA 0.657 4.827 4.170 -0.001 0.000 0.295 117 I C -1.835 173.981 176.117 -0.501 0.000 0.994 117 I CA -0.742 60.477 61.300 -0.135 0.000 1.144 117 I CB 0.639 38.675 38.000 0.060 0.000 1.314 117 I HN 0.508 nan 8.210 nan 0.000 0.445 118 F N 8.332 128.252 119.950 -0.050 0.000 2.539 118 F HA 0.538 5.065 4.527 -0.001 0.000 0.328 118 F C -2.203 173.429 175.800 -0.279 0.000 1.148 118 F CA -1.852 56.038 58.000 -0.183 0.000 0.940 118 F CB 1.452 40.364 39.000 -0.146 0.000 1.194 118 F HN 0.315 nan 8.300 nan 0.000 0.438 119 P HA 0.157 nan 4.420 nan 0.000 0.273 119 P C -2.637 174.514 177.300 -0.248 0.000 1.250 119 P CA -1.343 61.456 63.100 -0.502 0.000 0.793 119 P CB 0.169 31.318 31.700 -0.918 0.000 1.011 120 P HA -0.001 nan 4.420 nan 0.000 0.269 120 P C 0.157 177.348 177.300 -0.181 0.000 1.209 120 P CA 0.229 63.149 63.100 -0.301 0.000 0.776 120 P CB 0.237 31.623 31.700 -0.524 0.000 0.876 121 S N 0.661 116.284 115.700 -0.128 0.000 2.593 121 S HA 0.076 4.545 4.470 -0.001 0.000 0.269 121 S C 1.700 176.265 174.600 -0.057 0.000 1.334 121 S CA 0.062 58.218 58.200 -0.075 0.000 1.015 121 S CB 0.298 63.461 63.200 -0.062 0.000 0.912 121 S HN 0.601 nan 8.310 nan 0.000 0.541 122 S N 1.085 116.767 115.700 -0.029 0.000 2.359 122 S HA -0.244 4.225 4.470 -0.001 0.000 0.224 122 S C 1.678 176.266 174.600 -0.019 0.000 1.035 122 S CA 1.280 59.472 58.200 -0.013 0.000 1.018 122 S CB -1.003 62.196 63.200 -0.002 0.000 0.876 122 S HN 0.904 nan 8.310 nan 0.000 0.448 123 E N 1.193 121.378 120.200 -0.024 0.000 2.268 123 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 123 E C 2.192 178.772 176.600 -0.034 0.000 0.995 123 E CA 1.177 57.562 56.400 -0.025 0.000 0.836 123 E CB -0.470 29.216 29.700 -0.023 0.000 0.763 123 E HN 0.846 nan 8.360 nan 0.000 0.491 124 Q N 0.364 120.133 119.800 -0.051 0.000 2.137 124 Q HA -0.079 4.260 4.340 -0.001 0.000 0.198 124 Q C 2.208 178.172 176.000 -0.060 0.000 0.960 124 Q CA 0.286 56.050 55.803 -0.065 0.000 0.847 124 Q CB 0.129 28.810 28.738 -0.096 0.000 0.915 124 Q HN 0.179 nan 8.270 nan 0.000 0.448 125 L N 0.836 122.025 121.223 -0.056 0.000 2.013 125 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 125 L C 2.234 179.098 176.870 -0.011 0.000 1.073 125 L CA 2.126 56.947 54.840 -0.031 0.000 0.753 125 L CB -1.522 40.538 42.059 0.000 0.000 0.890 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 T N -0.525 114.023 114.554 -0.010 0.000 2.996 126 T HA -0.106 4.243 4.350 -0.001 0.000 0.271 126 T C 1.626 176.321 174.700 -0.008 0.000 1.126 126 T CA 1.209 63.306 62.100 -0.004 0.000 1.103 126 T CB -0.251 68.614 68.868 -0.005 0.000 0.870 126 T HN 0.539 nan 8.240 nan 0.000 0.528 127 S N -0.467 115.224 115.700 -0.016 0.000 2.554 127 S HA 0.491 4.960 4.470 -0.001 0.000 0.226 127 S C 1.690 176.281 174.600 -0.015 0.000 0.980 127 S CA 0.267 58.457 58.200 -0.016 0.000 0.939 127 S CB 0.276 63.462 63.200 -0.023 0.000 0.832 127 S HN 0.589 nan 8.310 nan 0.000 0.486 128 G N 0.193 108.987 108.800 -0.011 0.000 2.176 128 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.253 128 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.253 128 G C 0.402 175.292 174.900 -0.016 0.000 0.979 128 G CA -0.204 44.893 45.100 -0.005 0.000 0.641 128 G HN 1.138 nan 8.290 nan 0.000 0.530 129 G N -0.868 107.909 108.800 -0.038 0.000 2.461 129 G HA2 0.821 4.780 3.960 -0.001 0.000 0.329 129 G HA3 0.821 4.780 3.960 -0.001 0.000 0.329 129 G C -0.208 174.625 174.900 -0.111 0.000 1.170 129 G CA -0.045 45.017 45.100 -0.064 0.000 0.935 129 G HN 1.687 nan 8.290 nan 0.000 0.492 130 A N 0.650 123.372 122.820 -0.163 0.000 2.872 130 A HA 0.630 4.949 4.320 -0.001 0.000 0.305 130 A C -0.218 177.157 177.584 -0.349 0.000 1.171 130 A CA -0.431 51.412 52.037 -0.323 0.000 0.782 130 A CB 0.629 19.398 19.000 -0.385 0.000 1.329 130 A HN 0.650 nan 8.150 nan 0.000 0.432 131 S N 0.661 116.178 115.700 -0.305 0.000 2.480 131 S HA 0.575 5.044 4.470 -0.001 0.000 0.286 131 S C 0.037 174.459 174.600 -0.297 0.000 1.180 131 S CA -0.448 57.587 58.200 -0.276 0.000 1.075 131 S CB 1.466 64.547 63.200 -0.199 0.000 0.996 131 S HN 0.595 nan 8.310 nan 0.000 0.487 132 V N 4.202 123.928 119.914 -0.313 0.000 2.398 132 V HA 0.453 4.572 4.120 -0.001 0.000 0.286 132 V C -0.213 175.816 176.094 -0.109 0.000 1.026 132 V CA -0.623 61.569 62.300 -0.180 0.000 0.868 132 V CB 1.448 33.186 31.823 -0.142 0.000 0.982 132 V HN 0.676 nan 8.190 nan 0.000 0.443 133 V N 3.604 123.560 119.914 0.069 0.000 2.581 133 V HA 0.518 4.637 4.120 -0.001 0.000 0.303 133 V C -0.228 176.005 176.094 0.232 0.000 1.041 133 V CA -0.537 61.795 62.300 0.052 0.000 0.907 133 V CB 1.858 33.520 31.823 -0.269 0.000 0.994 133 V HN 0.977 nan 8.190 nan 0.000 0.442 134 c N 5.497 124.194 118.600 0.163 0.000 2.431 134 c HA 0.749 5.318 4.570 -0.001 0.000 0.321 134 c C -1.014 173.045 174.090 -0.051 0.000 1.202 134 c CA -0.580 55.791 56.329 0.069 0.000 1.398 134 c CB 0.089 42.552 42.510 -0.078 0.000 2.047 134 c HN 0.686 nan 8.230 nan 0.000 0.465 135 F N 5.717 125.782 119.950 0.193 0.000 2.436 135 F HA 0.678 5.204 4.527 -0.001 0.000 0.340 135 F C -0.100 175.748 175.800 0.081 0.000 1.113 135 F CA -0.931 57.146 58.000 0.127 0.000 1.022 135 F CB 1.474 40.574 39.000 0.167 0.000 1.128 135 F HN 0.268 nan 8.300 nan 0.000 0.466 136 L N 4.391 125.783 121.223 0.282 0.000 2.324 136 L HA 0.382 4.721 4.340 -0.001 0.000 0.274 136 L C -0.459 176.594 176.870 0.305 0.000 1.012 136 L CA -0.160 54.806 54.840 0.209 0.000 0.859 136 L CB 0.820 42.936 42.059 0.094 0.000 1.224 136 L HN 0.534 nan 8.230 nan 0.000 0.429 137 N N 2.649 121.488 118.700 0.232 0.000 2.430 137 N HA 0.390 5.130 4.740 -0.001 0.000 0.298 137 N C -0.575 175.032 175.510 0.162 0.000 1.130 137 N CA -0.919 52.225 53.050 0.158 0.000 0.894 137 N CB 0.843 39.368 38.487 0.065 0.000 1.209 137 N HN 0.451 nan 8.380 nan 0.000 0.503 138 N N 1.110 119.842 118.700 0.053 0.000 2.650 138 N HA -0.204 4.536 4.740 -0.001 0.000 0.272 138 N C -1.234 174.346 175.510 0.116 0.000 1.058 138 N CA 1.016 54.080 53.050 0.023 0.000 0.765 138 N CB -1.244 37.260 38.487 0.028 0.000 0.902 138 N HN 0.402 nan 8.380 nan 0.000 0.551 139 F N -1.137 118.880 119.950 0.112 0.000 2.712 139 F HA 0.877 5.403 4.527 -0.001 0.000 0.367 139 F C -0.457 175.505 175.800 0.271 0.000 1.132 139 F CA -1.466 56.583 58.000 0.082 0.000 1.066 139 F CB 1.157 40.103 39.000 -0.091 0.000 1.416 139 F HN 0.052 nan 8.300 nan 0.000 0.515 140 Y N 0.729 121.311 120.300 0.471 0.000 2.527 140 Y HA 0.379 4.928 4.550 -0.001 0.000 0.328 140 Y C -3.092 173.144 175.900 0.559 0.000 1.216 140 Y CA -1.855 56.530 58.100 0.474 0.000 1.152 140 Y CB 1.612 40.241 38.460 0.281 0.000 1.342 140 Y HN 0.569 nan 8.280 nan 0.000 0.465 141 P HA 0.146 nan 4.420 nan 0.000 0.286 141 P C -0.055 177.259 177.300 0.025 0.000 1.293 141 P CA -0.057 62.658 63.100 -0.642 0.000 0.770 141 P CB 1.476 32.888 31.700 -0.481 0.000 1.206 142 K N 0.124 120.316 120.400 -0.347 0.000 1.973 142 K HA -0.125 4.194 4.320 -0.001 0.000 0.212 142 K C 0.522 177.184 176.600 0.103 0.000 1.047 142 K CA 1.491 57.572 56.287 -0.343 0.000 0.937 142 K CB -0.850 31.100 32.500 -0.917 0.000 0.721 142 K HN 0.567 nan 8.250 nan 0.000 0.440 143 D N 1.925 122.271 120.400 -0.090 0.000 2.419 143 D HA -0.107 4.532 4.640 -0.001 0.000 0.281 143 D C -0.123 176.205 176.300 0.046 0.000 1.398 143 D CA 0.611 54.580 54.000 -0.052 0.000 1.047 143 D CB -0.241 40.484 40.800 -0.125 0.000 1.115 143 D HN 0.257 nan 8.370 nan 0.000 0.540 144 I N 1.462 122.139 120.570 0.178 0.000 2.828 144 I HA 0.336 4.505 4.170 -0.001 0.000 0.302 144 I C -1.183 175.016 176.117 0.137 0.000 1.101 144 I CA -1.129 60.253 61.300 0.137 0.000 1.031 144 I CB 2.081 40.014 38.000 -0.112 0.000 1.231 144 I HN 0.374 nan 8.210 nan 0.000 0.427 145 N N 5.150 123.881 118.700 0.051 0.000 2.335 145 N HA 0.667 5.407 4.740 -0.001 0.000 0.304 145 N C -1.977 173.525 175.510 -0.012 0.000 1.135 145 N CA -0.557 52.527 53.050 0.057 0.000 0.817 145 N CB 2.241 40.746 38.487 0.030 0.000 1.294 145 N HN 0.242 nan 8.380 nan 0.000 0.497 146 V N 0.795 120.704 119.914 -0.009 0.000 2.531 146 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 146 V C -0.511 175.538 176.094 -0.075 0.000 1.034 146 V CA -0.728 61.509 62.300 -0.105 0.000 0.865 146 V CB 1.511 33.247 31.823 -0.145 0.000 0.995 146 V HN 0.696 nan 8.190 nan 0.000 0.424 147 K N 3.408 123.723 120.400 -0.141 0.000 2.345 147 K HA 0.492 4.811 4.320 -0.001 0.000 0.255 147 K C -1.593 174.939 176.600 -0.113 0.000 0.934 147 K CA -0.498 55.759 56.287 -0.051 0.000 0.801 147 K CB 2.185 34.669 32.500 -0.026 0.000 1.137 147 K HN 0.575 nan 8.250 nan 0.000 0.424 148 W N 2.360 123.661 121.300 0.002 0.000 2.496 148 W HA 0.360 5.019 4.660 -0.001 0.000 0.327 148 W C -0.049 176.456 176.519 -0.023 0.000 1.086 148 W CA -0.482 56.866 57.345 0.005 0.000 1.222 148 W CB 1.255 30.731 29.460 0.026 0.000 1.304 148 W HN 0.142 nan 8.180 nan 0.000 0.547 149 K N 4.456 124.978 120.400 0.204 0.000 2.579 149 K HA 0.426 4.745 4.320 -0.001 0.000 0.250 149 K C -0.964 175.613 176.600 -0.039 0.000 0.952 149 K CA -0.686 55.631 56.287 0.050 0.000 0.857 149 K CB 1.593 34.086 32.500 -0.011 0.000 1.123 149 K HN 0.359 nan 8.250 nan 0.000 0.433 150 I N 3.374 123.859 120.570 -0.142 0.000 2.291 150 I HA 0.046 4.216 4.170 -0.001 0.000 0.290 150 I C -0.135 175.759 176.117 -0.372 0.000 1.050 150 I CA -0.080 60.983 61.300 -0.394 0.000 1.245 150 I CB 0.657 38.382 38.000 -0.458 0.000 1.405 150 I HN 0.683 nan 8.210 nan 0.000 0.478 151 D N 5.474 125.656 120.400 -0.363 0.000 2.870 151 D HA -0.188 4.451 4.640 -0.001 0.000 0.228 151 D C 1.135 177.356 176.300 -0.133 0.000 1.147 151 D CA 1.549 55.426 54.000 -0.206 0.000 0.757 151 D CB -0.848 39.896 40.800 -0.094 0.000 1.091 151 D HN 1.110 nan 8.370 nan 0.000 0.429 152 G N -1.570 107.152 108.800 -0.129 0.000 2.199 152 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.254 152 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.254 152 G C 0.370 175.229 174.900 -0.069 0.000 0.982 152 G CA 0.492 45.542 45.100 -0.082 0.000 0.632 152 G HN 0.565 nan 8.290 nan 0.000 0.529 153 S N 0.547 116.193 115.700 -0.090 0.000 2.442 153 S HA 0.479 4.948 4.470 -0.001 0.000 0.297 153 S C 0.052 174.620 174.600 -0.054 0.000 1.131 153 S CA -0.460 57.698 58.200 -0.069 0.000 1.092 153 S CB 1.838 64.988 63.200 -0.083 0.000 0.998 153 S HN 0.450 nan 8.310 nan 0.000 0.478 154 E N 2.195 122.383 120.200 -0.020 0.000 2.328 154 E HA 0.062 4.411 4.350 -0.001 0.000 0.265 154 E C 0.062 176.672 176.600 0.017 0.000 1.057 154 E CA -0.267 56.142 56.400 0.014 0.000 0.916 154 E CB 0.423 30.134 29.700 0.019 0.000 0.993 154 E HN 0.298 nan 8.360 nan 0.000 0.446 155 R N 2.898 123.426 120.500 0.047 0.000 2.368 155 R HA 0.083 4.422 4.340 -0.001 0.000 0.302 155 R C 0.451 176.791 176.300 0.067 0.000 1.002 155 R CA 0.138 56.256 56.100 0.029 0.000 0.929 155 R CB 0.798 31.101 30.300 0.005 0.000 1.073 155 R HN 0.672 nan 8.270 nan 0.000 0.464 156 Q N 1.658 121.482 119.800 0.040 0.000 2.431 156 Q HA 0.211 4.550 4.340 -0.001 0.000 0.244 156 Q C -0.419 175.599 176.000 0.031 0.000 0.880 156 Q CA 0.075 55.909 55.803 0.051 0.000 0.954 156 Q CB 0.180 28.942 28.738 0.040 0.000 1.105 156 Q HN 0.588 nan 8.270 nan 0.000 0.558 157 N N 1.068 119.773 118.700 0.009 0.000 2.497 157 N HA 0.354 5.093 4.740 -0.001 0.000 0.271 157 N C 0.063 175.553 175.510 -0.033 0.000 1.142 157 N CA 0.275 53.322 53.050 -0.005 0.000 0.965 157 N CB 0.964 39.449 38.487 -0.003 0.000 1.077 157 N HN 0.473 nan 8.380 nan 0.000 0.462 158 G N 0.544 109.322 108.800 -0.036 0.000 2.131 158 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.223 158 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.223 158 G C -0.253 174.583 174.900 -0.107 0.000 0.990 158 G CA -0.436 44.622 45.100 -0.070 0.000 0.671 158 G HN 0.442 nan 8.290 nan 0.000 0.521 159 V N 2.113 121.990 119.914 -0.061 0.000 2.394 159 V HA 0.688 4.807 4.120 -0.001 0.000 0.282 159 V C 0.150 176.259 176.094 0.025 0.000 1.031 159 V CA -0.879 61.394 62.300 -0.044 0.000 0.881 159 V CB 1.637 33.494 31.823 0.057 0.000 0.982 159 V HN 0.234 nan 8.190 nan 0.000 0.451 160 L N 4.779 126.016 121.223 0.024 0.000 2.346 160 L HA 0.587 4.927 4.340 -0.001 0.000 0.276 160 L C -0.247 176.667 176.870 0.074 0.000 1.006 160 L CA -0.362 54.509 54.840 0.052 0.000 0.817 160 L CB 1.633 43.706 42.059 0.024 0.000 1.272 160 L HN 0.665 nan 8.230 nan 0.000 0.421 161 N N 0.762 119.520 118.700 0.097 0.000 2.269 161 N HA 0.601 5.340 4.740 -0.001 0.000 0.304 161 N C -0.982 174.567 175.510 0.065 0.000 1.072 161 N CA -0.365 52.706 53.050 0.034 0.000 0.802 161 N CB 2.333 40.844 38.487 0.040 0.000 1.348 161 N HN 0.447 nan 8.380 nan 0.000 0.484 162 S N 1.018 116.675 115.700 -0.072 0.000 2.571 162 S HA 0.424 4.893 4.470 -0.001 0.000 0.284 162 S C -1.549 173.024 174.600 -0.045 0.000 1.128 162 S CA -0.620 57.617 58.200 0.063 0.000 0.970 162 S CB 1.167 64.417 63.200 0.083 0.000 1.039 162 S HN 0.405 nan 8.310 nan 0.000 0.485 163 W N 3.337 124.716 121.300 0.132 0.000 2.529 163 W HA 0.306 4.965 4.660 -0.001 0.000 0.321 163 W C 0.598 177.194 176.519 0.129 0.000 1.047 163 W CA -0.695 56.740 57.345 0.150 0.000 1.216 163 W CB 1.737 31.278 29.460 0.134 0.000 1.357 163 W HN 0.673 nan 8.180 nan 0.000 0.489 164 T N -0.563 114.160 114.554 0.282 0.000 2.868 164 T HA 0.109 4.458 4.350 -0.001 0.000 0.292 164 T C 0.279 175.116 174.700 0.230 0.000 1.028 164 T CA -0.583 61.626 62.100 0.183 0.000 1.059 164 T CB 1.616 70.532 68.868 0.080 0.000 0.991 164 T HN 0.229 nan 8.240 nan 0.000 0.531 165 D N 0.444 120.925 120.400 0.134 0.000 2.354 165 D HA 0.026 4.665 4.640 -0.001 0.000 0.238 165 D C 0.354 176.648 176.300 -0.010 0.000 1.250 165 D CA -0.006 54.059 54.000 0.107 0.000 0.911 165 D CB 0.543 41.374 40.800 0.052 0.000 1.163 165 D HN 0.671 nan 8.370 nan 0.000 0.456 166 Q N 1.101 120.825 119.800 -0.126 0.000 2.297 166 Q HA -0.028 4.311 4.340 -0.001 0.000 0.267 166 Q C -0.380 175.471 176.000 -0.248 0.000 1.006 166 Q CA -0.263 55.268 55.803 -0.452 0.000 0.896 166 Q CB 0.679 29.144 28.738 -0.455 0.000 1.186 166 Q HN 0.301 nan 8.270 nan 0.000 0.392 167 D N 2.152 122.394 120.400 -0.265 0.000 2.401 167 D HA -0.031 4.608 4.640 -0.001 0.000 0.254 167 D C 0.075 176.301 176.300 -0.123 0.000 1.192 167 D CA 0.145 54.055 54.000 -0.150 0.000 0.885 167 D CB 0.896 41.614 40.800 -0.137 0.000 1.147 167 D HN 0.642 nan 8.370 nan 0.000 0.478 168 S N 2.871 118.526 115.700 -0.075 0.000 2.671 168 S HA 0.053 4.522 4.470 -0.001 0.000 0.220 168 S C 1.063 175.639 174.600 -0.040 0.000 0.951 168 S CA -0.095 58.076 58.200 -0.048 0.000 0.932 168 S CB 0.501 63.690 63.200 -0.019 0.000 0.777 168 S HN 0.302 nan 8.310 nan 0.000 0.508 169 K N 2.002 122.371 120.400 -0.051 0.000 2.225 169 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 169 K C 1.036 177.607 176.600 -0.049 0.000 1.047 169 K CA 1.255 57.517 56.287 -0.041 0.000 0.970 169 K CB -0.014 32.464 32.500 -0.038 0.000 0.939 169 K HN 0.483 nan 8.250 nan 0.000 0.472 170 D N -1.599 118.764 120.400 -0.062 0.000 2.398 170 D HA 0.164 4.803 4.640 -0.001 0.000 0.210 170 D C -0.337 175.910 176.300 -0.088 0.000 1.094 170 D CA -0.033 53.929 54.000 -0.064 0.000 0.839 170 D CB 0.619 41.388 40.800 -0.050 0.000 0.963 170 D HN -0.083 nan 8.370 nan 0.000 0.506 171 S N -0.969 114.668 115.700 -0.105 0.000 3.380 171 S HA -0.207 4.262 4.470 -0.001 0.000 0.300 171 S C 0.658 175.182 174.600 -0.126 0.000 1.255 171 S CA 1.170 59.294 58.200 -0.127 0.000 0.963 171 S CB -2.438 60.684 63.200 -0.130 0.000 1.106 171 S HN 0.847 nan 8.310 nan 0.000 0.629 172 T N -1.593 112.878 114.554 -0.139 0.000 2.893 172 T HA 0.784 5.133 4.350 -0.001 0.000 0.279 172 T C -0.196 174.274 174.700 -0.383 0.000 0.991 172 T CA -0.596 61.450 62.100 -0.090 0.000 0.950 172 T CB 1.017 69.867 68.868 -0.030 0.000 1.223 172 T HN 0.161 nan 8.240 nan 0.000 0.585 173 Y N -1.177 118.924 120.300 -0.333 0.000 2.659 173 Y HA 0.724 5.273 4.550 -0.001 0.000 0.333 173 Y C 0.375 175.879 175.900 -0.660 0.000 1.064 173 Y CA -0.942 56.887 58.100 -0.452 0.000 1.141 173 Y CB 2.458 40.612 38.460 -0.510 0.000 1.316 173 Y HN 0.798 nan 8.280 nan 0.000 0.509 174 S N 1.243 116.831 115.700 -0.187 0.000 2.556 174 S HA 0.774 5.243 4.470 -0.001 0.000 0.271 174 S C -1.377 173.253 174.600 0.051 0.000 1.135 174 S CA -0.917 57.252 58.200 -0.051 0.000 0.858 174 S CB 1.887 65.071 63.200 -0.026 0.000 1.114 174 S HN 0.611 nan 8.310 nan 0.000 0.468 175 M N 0.477 120.140 119.600 0.105 0.000 2.520 175 M HA 0.783 5.262 4.480 -0.001 0.000 0.283 175 M C -1.298 175.009 176.300 0.012 0.000 1.237 175 M CA -0.421 54.790 55.300 -0.150 0.000 0.885 175 M CB 2.121 34.323 32.600 -0.663 0.000 1.727 175 M HN 0.454 nan 8.290 nan 0.000 0.468 176 S N 1.161 116.852 115.700 -0.015 0.000 2.472 176 S HA 0.760 5.230 4.470 -0.001 0.000 0.303 176 S C -1.307 173.294 174.600 0.002 0.000 1.099 176 S CA -0.469 57.808 58.200 0.128 0.000 1.077 176 S CB 1.683 65.023 63.200 0.233 0.000 1.031 176 S HN 0.795 nan 8.310 nan 0.000 0.487 177 S N 2.834 118.571 115.700 0.061 0.000 2.605 177 S HA 0.663 5.132 4.470 -0.001 0.000 0.308 177 S C -1.191 173.587 174.600 0.298 0.000 1.113 177 S CA -0.442 57.876 58.200 0.197 0.000 1.049 177 S CB 1.033 64.385 63.200 0.254 0.000 1.001 177 S HN 0.751 nan 8.310 nan 0.000 0.480 178 T N 5.129 119.765 114.554 0.138 0.000 2.809 178 T HA 0.404 4.753 4.350 -0.001 0.000 0.284 178 T C -0.958 173.563 174.700 -0.298 0.000 0.992 178 T CA -0.448 61.615 62.100 -0.062 0.000 0.957 178 T CB 1.101 69.919 68.868 -0.083 0.000 0.942 178 T HN 0.503 nan 8.240 nan 0.000 0.439 179 L N 4.499 125.299 121.223 -0.705 0.000 2.259 179 L HA 0.473 4.812 4.340 -0.001 0.000 0.288 179 L C -0.135 176.469 176.870 -0.443 0.000 1.051 179 L CA 0.092 54.448 54.840 -0.807 0.000 0.824 179 L CB 0.249 41.450 42.059 -1.429 0.000 1.206 179 L HN 0.596 nan 8.230 nan 0.000 0.429 180 T N 6.663 121.052 114.554 -0.275 0.000 2.744 180 T HA 0.638 4.987 4.350 -0.001 0.000 0.291 180 T C 0.002 174.623 174.700 -0.131 0.000 0.957 180 T CA -0.264 61.725 62.100 -0.185 0.000 1.002 180 T CB 0.564 69.356 68.868 -0.127 0.000 0.919 180 T HN 0.461 nan 8.240 nan 0.000 0.468 181 L N 1.889 123.045 121.223 -0.113 0.000 2.277 181 L HA 0.693 5.033 4.340 -0.001 0.000 0.254 181 L C 0.764 177.619 176.870 -0.025 0.000 1.044 181 L CA -1.383 53.435 54.840 -0.035 0.000 0.842 181 L CB 1.909 43.991 42.059 0.037 0.000 1.422 181 L HN 0.609 nan 8.230 nan 0.000 0.422 182 T N -3.526 111.042 114.554 0.024 0.000 2.918 182 T HA 0.208 4.557 4.350 -0.001 0.000 0.283 182 T C 0.698 175.439 174.700 0.067 0.000 1.001 182 T CA -0.678 61.438 62.100 0.026 0.000 1.041 182 T CB 1.636 70.525 68.868 0.035 0.000 1.028 182 T HN 0.700 nan 8.240 nan 0.000 0.511 183 K N 0.336 120.769 120.400 0.055 0.000 2.152 183 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 183 K C 1.732 178.419 176.600 0.144 0.000 1.048 183 K CA 1.565 57.916 56.287 0.106 0.000 0.933 183 K CB -0.248 32.291 32.500 0.066 0.000 0.721 183 K HN 0.774 nan 8.250 nan 0.000 0.447 184 D N 0.837 121.294 120.400 0.095 0.000 2.088 184 D HA -0.221 4.418 4.640 -0.001 0.000 0.191 184 D C 1.782 178.143 176.300 0.102 0.000 0.992 184 D CA 1.601 55.649 54.000 0.079 0.000 0.831 184 D CB 0.076 40.908 40.800 0.052 0.000 0.973 184 D HN 0.273 nan 8.370 nan 0.000 0.447 185 E N -0.614 119.664 120.200 0.131 0.000 2.150 185 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 185 E C 2.128 178.902 176.600 0.291 0.000 0.985 185 E CA 0.795 57.306 56.400 0.185 0.000 0.814 185 E CB -0.725 29.085 29.700 0.182 0.000 0.752 185 E HN 0.415 nan 8.360 nan 0.000 0.466 186 Y N 1.476 121.868 120.300 0.154 0.000 2.181 186 Y HA -0.111 4.438 4.550 -0.001 0.000 0.288 186 Y C 1.353 177.383 175.900 0.218 0.000 1.146 186 Y CA 2.097 60.311 58.100 0.191 0.000 1.164 186 Y CB 0.011 38.484 38.460 0.021 0.000 0.982 186 Y HN 0.115 nan 8.280 nan 0.000 0.515 187 E N -0.281 119.932 120.200 0.022 0.000 2.502 187 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 187 E C 1.749 178.300 176.600 -0.083 0.000 1.062 187 E CA 0.020 56.364 56.400 -0.094 0.000 0.867 187 E CB 0.101 29.810 29.700 0.014 0.000 0.888 187 E HN 0.576 nan 8.360 nan 0.000 0.510 188 R N -0.102 120.350 120.500 -0.080 0.000 2.206 188 R HA 0.119 4.459 4.340 -0.001 0.000 0.198 188 R C 0.941 177.021 176.300 -0.367 0.000 0.986 188 R CA 0.414 56.387 56.100 -0.213 0.000 1.029 188 R CB 0.283 30.427 30.300 -0.260 0.000 0.966 188 R HN 0.177 nan 8.270 nan 0.000 0.487 189 H N -0.539 118.497 119.070 -0.056 0.000 2.570 189 H HA 0.173 4.728 4.556 -0.001 0.000 0.342 189 H C 0.240 175.481 175.328 -0.145 0.000 1.245 189 H CA -0.248 55.721 56.048 -0.130 0.000 1.318 189 H CB 1.891 31.527 29.762 -0.210 0.000 1.694 189 H HN -0.066 nan 8.280 nan 0.000 0.592 190 N N -0.853 117.788 118.700 -0.099 0.000 2.486 190 N HA -0.078 4.662 4.740 -0.001 0.000 0.242 190 N C -0.242 175.153 175.510 -0.191 0.000 1.083 190 N CA 0.054 53.051 53.050 -0.088 0.000 0.844 190 N CB 0.665 39.114 38.487 -0.064 0.000 1.527 190 N HN 0.316 nan 8.380 nan 0.000 0.462 191 S N 0.019 115.519 115.700 -0.334 0.000 2.452 191 S HA 0.343 4.812 4.470 -0.001 0.000 0.284 191 S C -1.514 172.697 174.600 -0.649 0.000 1.171 191 S CA -0.400 57.583 58.200 -0.362 0.000 1.064 191 S CB -0.214 62.852 63.200 -0.224 0.000 0.967 191 S HN 0.234 nan 8.310 nan 0.000 0.484 192 Y N 2.841 122.892 120.300 -0.416 0.000 2.331 192 Y HA 0.487 5.037 4.550 -0.001 0.000 0.334 192 Y C 0.708 176.511 175.900 -0.161 0.000 0.960 192 Y CA -0.549 57.361 58.100 -0.316 0.000 1.130 192 Y CB 2.088 40.195 38.460 -0.588 0.000 1.164 192 Y HN 0.690 nan 8.280 nan 0.000 0.458 193 T N 1.337 115.963 114.554 0.120 0.000 2.906 193 T HA 0.580 4.930 4.350 -0.001 0.000 0.295 193 T C -1.458 173.211 174.700 -0.052 0.000 1.061 193 T CA -0.665 61.465 62.100 0.051 0.000 1.000 193 T CB 1.493 70.342 68.868 -0.032 0.000 1.103 193 T HN 0.758 nan 8.240 nan 0.000 0.486 194 c N 3.545 121.989 118.600 -0.261 0.000 2.346 194 c HA 0.667 5.236 4.570 -0.001 0.000 0.326 194 c C -0.572 173.303 174.090 -0.359 0.000 1.224 194 c CA -0.344 55.611 56.329 -0.624 0.000 1.408 194 c CB -0.180 41.861 42.510 -0.783 0.000 2.089 194 c HN 0.971 nan 8.230 nan 0.000 0.456 195 E N 3.744 123.744 120.200 -0.332 0.000 2.158 195 E HA 0.550 4.899 4.350 -0.001 0.000 0.271 195 E C -0.590 175.894 176.600 -0.192 0.000 0.911 195 E CA -0.257 56.023 56.400 -0.200 0.000 0.767 195 E CB 1.923 31.543 29.700 -0.133 0.000 1.120 195 E HN 0.780 nan 8.360 nan 0.000 0.405 196 A N 3.179 125.908 122.820 -0.152 0.000 2.654 196 A HA 0.301 4.620 4.320 -0.001 0.000 0.345 196 A C -0.119 177.415 177.584 -0.082 0.000 1.368 196 A CA -0.637 51.316 52.037 -0.140 0.000 0.895 196 A CB 0.130 19.031 19.000 -0.164 0.000 1.143 196 A HN 0.442 nan 8.150 nan 0.000 0.490 197 T N 3.028 117.548 114.554 -0.056 0.000 2.794 197 T HA 0.395 4.745 4.350 -0.001 0.000 0.296 197 T C -0.195 174.522 174.700 0.027 0.000 0.949 197 T CA 0.244 62.333 62.100 -0.018 0.000 1.101 197 T CB 0.298 69.150 68.868 -0.026 0.000 0.905 197 T HN 0.699 nan 8.240 nan 0.000 0.516 198 H N 1.518 120.540 119.070 -0.080 0.000 2.985 198 H HA 0.303 4.858 4.556 -0.001 0.000 0.360 198 H C 0.888 176.196 175.328 -0.033 0.000 1.221 198 H CA -0.788 55.212 56.048 -0.079 0.000 1.121 198 H CB 1.977 31.667 29.762 -0.120 0.000 1.854 198 H HN 0.611 nan 8.280 nan 0.000 0.551 199 K N 0.424 120.521 120.400 -0.505 0.000 2.063 199 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 199 K C 1.406 178.016 176.600 0.017 0.000 1.048 199 K CA 2.383 58.532 56.287 -0.230 0.000 0.928 199 K CB -0.336 31.982 32.500 -0.304 0.000 0.713 199 K HN 0.660 nan 8.250 nan 0.000 0.442 200 T N -1.751 112.956 114.554 0.254 0.000 2.918 200 T HA -0.109 4.240 4.350 -0.001 0.000 0.271 200 T C 0.891 175.671 174.700 0.134 0.000 1.104 200 T CA 1.004 63.254 62.100 0.249 0.000 1.114 200 T CB -0.183 68.880 68.868 0.326 0.000 0.855 200 T HN 0.161 nan 8.240 nan 0.000 0.518 201 S N -0.308 115.453 115.700 0.102 0.000 2.543 201 S HA 0.447 4.916 4.470 -0.001 0.000 0.273 201 S C 1.002 175.621 174.600 0.030 0.000 1.152 201 S CA -0.085 58.149 58.200 0.056 0.000 0.910 201 S CB 1.587 64.816 63.200 0.049 0.000 1.105 201 S HN 0.404 nan 8.310 nan 0.000 0.465 202 T N 0.893 115.458 114.554 0.018 0.000 2.788 202 T HA 0.015 4.365 4.350 -0.001 0.000 0.268 202 T C 0.959 175.660 174.700 0.002 0.000 1.044 202 T CA 1.248 63.352 62.100 0.006 0.000 1.139 202 T CB -0.596 68.275 68.868 0.005 0.000 0.867 202 T HN 0.934 nan 8.240 nan 0.000 0.454 203 S N 3.319 119.021 115.700 0.004 0.000 2.422 203 S HA 0.510 4.979 4.470 -0.001 0.000 0.298 203 S C -2.667 171.931 174.600 -0.004 0.000 1.118 203 S CA -1.733 56.466 58.200 -0.003 0.000 1.083 203 S CB 1.064 64.262 63.200 -0.003 0.000 0.971 203 S HN 0.277 nan 8.310 nan 0.000 0.478 204 P HA 0.154 nan 4.420 nan 0.000 0.266 204 P C -0.583 176.698 177.300 -0.031 0.000 1.195 204 P CA -0.399 62.688 63.100 -0.022 0.000 0.768 204 P CB 0.308 31.987 31.700 -0.035 0.000 0.838 205 I N 2.899 123.446 120.570 -0.038 0.000 2.533 205 I HA 0.032 4.201 4.170 -0.001 0.000 0.284 205 I C 0.557 176.636 176.117 -0.063 0.000 1.109 205 I CA 0.273 61.548 61.300 -0.042 0.000 1.412 205 I CB 0.298 38.272 38.000 -0.043 0.000 1.396 205 I HN 0.087 nan 8.210 nan 0.000 0.543 206 V N 6.727 126.609 119.914 -0.053 0.000 2.680 206 V HA 0.658 4.777 4.120 -0.001 0.000 0.309 206 V C 0.003 176.066 176.094 -0.051 0.000 1.052 206 V CA -0.889 61.372 62.300 -0.065 0.000 0.908 206 V CB 1.986 33.777 31.823 -0.053 0.000 1.001 206 V HN 0.521 nan 8.190 nan 0.000 0.431 207 K N 2.325 122.689 120.400 -0.061 0.000 2.523 207 K HA 0.809 5.128 4.320 -0.001 0.000 0.257 207 K C -0.781 175.820 176.600 0.002 0.000 0.932 207 K CA -0.329 55.941 56.287 -0.029 0.000 0.812 207 K CB 2.400 34.874 32.500 -0.043 0.000 1.326 207 K HN 1.037 nan 8.250 nan 0.000 0.433 208 S N 0.913 116.653 115.700 0.067 0.000 2.661 208 S HA 0.823 5.292 4.470 -0.001 0.000 0.268 208 S C -1.310 173.440 174.600 0.250 0.000 1.162 208 S CA -0.855 57.426 58.200 0.136 0.000 0.817 208 S CB 1.349 64.563 63.200 0.024 0.000 1.141 208 S HN 0.546 nan 8.310 nan 0.000 0.477 209 F N -0.700 119.314 119.950 0.108 0.000 2.831 209 F HA 0.877 5.403 4.527 -0.001 0.000 0.318 209 F C -1.989 173.905 175.800 0.158 0.000 1.174 209 F CA -1.040 57.022 58.000 0.104 0.000 0.918 209 F CB 0.747 39.804 39.000 0.094 0.000 1.364 209 F HN 0.647 nan 8.300 nan 0.000 0.475 210 N N 0.176 118.997 118.700 0.202 0.000 2.310 210 N HA 0.466 5.206 4.740 -0.001 0.000 0.292 210 N C -0.063 175.627 175.510 0.299 0.000 1.049 210 N CA -1.011 52.094 53.050 0.091 0.000 0.849 210 N CB 2.637 41.154 38.487 0.049 0.000 1.532 210 N HN 0.572 nan 8.380 nan 0.000 0.479 211 R N 0.618 121.272 120.500 0.256 0.000 2.094 211 R HA -0.081 4.258 4.340 -0.001 0.000 0.239 211 R C 0.329 176.725 176.300 0.160 0.000 1.137 211 R CA 1.037 57.290 56.100 0.254 0.000 0.943 211 R CB -0.387 29.958 30.300 0.074 0.000 0.850 211 R HN 0.587 nan 8.270 nan 0.000 0.433 212 N N 0.000 118.757 118.700 0.095 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.089 53.050 0.065 0.000 0.885 212 N CB 0.000 38.510 38.487 0.038 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667