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 1kpg_1_D DATA FIRST_RESID 5 DATA SEQUENCE LKPHFANVQA HYDLSDDFFR LFLDPTQTYS CAYFERDDXT LQEAQIAKID DATA SEQUENCE LALGKLGLQP GXTLLDVGCG WGATXXRAVE KYDVNVVGLT LSKNQANHVQ DATA SEQUENCE QLVANSENLR SKRVLLAGWE QFDEPVDRIV SIGAFEHFGH ERYDAFFSLA DATA SEQUENCE HRLLPADGVX LLHTITGLHP KEIHERGLPX SFTFARFLKF IVTEIFPGGR DATA SEQUENCE LPSIPXVQEC ASANGFTVTR VQSLQPHYAK TLDLWSAALQ ANKGQAIALQ DATA SEQUENCE SEEVYERYXK YLTGCAEXFR IGYIDVNQFT CQK 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.754 176.870 -0.193 0.000 1.165 5 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 5 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 6 K N 3.187 123.462 120.400 -0.207 0.000 2.211 6 K HA 0.565 4.885 4.320 -0.000 0.000 0.275 6 K C -2.476 173.891 176.600 -0.390 0.000 1.024 6 K CA -1.735 54.427 56.287 -0.209 0.000 0.887 6 K CB 1.213 33.639 32.500 -0.123 0.000 1.084 6 K HN 0.131 nan 8.250 nan 0.000 0.463 7 P HA -0.000 nan 4.420 nan 0.000 0.269 7 P C -0.964 176.006 177.300 -0.551 0.000 1.209 7 P CA -0.101 62.613 63.100 -0.643 0.000 0.776 7 P CB 0.339 31.432 31.700 -1.010 0.000 0.876 8 H N 1.774 120.666 119.070 -0.297 0.000 2.799 8 H HA 0.166 4.722 4.556 -0.000 0.000 0.225 8 H C 0.673 175.939 175.328 -0.103 0.000 1.904 8 H CA 0.064 56.043 56.048 -0.114 0.000 1.344 8 H CB -1.166 28.564 29.762 -0.053 0.000 1.744 8 H HN 0.412 nan 8.280 nan 0.000 0.542 9 F N 0.939 120.899 119.950 0.018 0.000 2.126 9 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 9 F C 2.514 178.346 175.800 0.054 0.000 1.096 9 F CA 1.236 59.246 58.000 0.017 0.000 1.255 9 F CB -0.320 38.672 39.000 -0.013 0.000 0.997 9 F HN 0.563 nan 8.300 nan 0.000 0.479 10 A N 0.557 123.529 122.820 0.252 0.000 1.851 10 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 10 A C 2.175 179.849 177.584 0.151 0.000 1.195 10 A CA 2.036 54.175 52.037 0.170 0.000 0.622 10 A CB -0.953 18.124 19.000 0.129 0.000 0.831 10 A HN 0.376 nan 8.150 nan 0.000 0.444 11 N N 0.118 118.907 118.700 0.148 0.000 2.069 11 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 11 N C 1.788 177.399 175.510 0.169 0.000 1.031 11 N CA 1.804 54.933 53.050 0.132 0.000 0.852 11 N CB -0.625 37.928 38.487 0.109 0.000 1.018 11 N HN 0.292 nan 8.380 nan 0.000 0.423 12 V N 1.686 121.695 119.914 0.159 0.000 2.307 12 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 12 V C 2.313 178.585 176.094 0.298 0.000 1.045 12 V CA 1.480 63.882 62.300 0.170 0.000 1.024 12 V CB -0.605 31.211 31.823 -0.011 0.000 0.651 12 V HN 0.293 nan 8.190 nan 0.000 0.449 13 Q N -0.079 119.859 119.800 0.231 0.000 2.226 13 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 13 Q C 2.371 178.501 176.000 0.216 0.000 0.975 13 Q CA 1.483 57.429 55.803 0.237 0.000 0.866 13 Q CB -0.437 28.419 28.738 0.197 0.000 0.915 13 Q HN 0.683 nan 8.270 nan 0.000 0.440 14 A N 0.343 123.271 122.820 0.180 0.000 1.948 14 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 14 A C 1.696 179.367 177.584 0.145 0.000 1.177 14 A CA 2.073 54.189 52.037 0.131 0.000 0.636 14 A CB -0.547 18.512 19.000 0.098 0.000 0.815 14 A HN 0.463 nan 8.150 nan 0.000 0.449 15 H N -2.450 116.663 119.070 0.071 0.000 2.284 15 H HA 0.041 4.596 4.556 -0.000 0.000 0.314 15 H C 1.746 177.213 175.328 0.231 0.000 1.058 15 H CA 1.600 57.658 56.048 0.016 0.000 1.394 15 H CB -0.339 29.251 29.762 -0.286 0.000 1.431 15 H HN 0.442 nan 8.280 nan 0.000 0.537 16 Y N 0.242 120.802 120.300 0.433 0.000 2.483 16 Y HA -0.091 4.458 4.550 -0.000 0.000 0.291 16 Y C 1.156 177.293 175.900 0.395 0.000 1.143 16 Y CA 0.945 59.218 58.100 0.289 0.000 1.289 16 Y CB 0.111 38.579 38.460 0.014 0.000 0.983 16 Y HN 0.327 nan 8.280 nan 0.000 0.556 17 D N -0.578 120.071 120.400 0.415 0.000 2.388 17 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 17 D C 1.736 178.188 176.300 0.253 0.000 1.133 17 D CA 0.060 54.255 54.000 0.326 0.000 0.831 17 D CB 0.145 41.075 40.800 0.217 0.000 0.962 17 D HN 0.244 nan 8.370 nan 0.000 0.502 18 L N 0.381 121.763 121.223 0.264 0.000 2.012 18 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 18 L C 0.414 177.276 176.870 -0.014 0.000 1.073 18 L CA 1.277 56.117 54.840 0.001 0.000 0.748 18 L CB 0.075 41.964 42.059 -0.285 0.000 0.891 18 L HN 0.020 nan 8.230 nan 0.000 0.431 19 S N -2.232 113.536 115.700 0.114 0.000 2.615 19 S HA 0.072 4.542 4.470 -0.000 0.000 0.333 19 S C 0.071 174.781 174.600 0.183 0.000 0.834 19 S CA -0.471 57.792 58.200 0.105 0.000 0.788 19 S CB -0.481 62.716 63.200 -0.005 0.000 1.061 19 S HN 0.282 nan 8.310 nan 0.000 0.497 20 D N 2.780 123.293 120.400 0.190 0.000 2.133 20 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 20 D C 1.274 177.510 176.300 -0.106 0.000 0.997 20 D CA 1.600 55.624 54.000 0.039 0.000 0.840 20 D CB 0.000 40.777 40.800 -0.039 0.000 0.947 20 D HN 0.683 nan 8.370 nan 0.000 0.452 21 D N -0.776 119.590 120.400 -0.058 0.000 2.218 21 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 21 D C 1.709 177.937 176.300 -0.120 0.000 0.976 21 D CA 0.313 54.259 54.000 -0.090 0.000 0.853 21 D CB -0.285 40.492 40.800 -0.038 0.000 0.939 21 D HN 0.219 nan 8.370 nan 0.000 0.481 22 F N 0.163 119.957 119.950 -0.260 0.000 2.098 22 F HA -0.073 4.454 4.527 -0.000 0.000 0.294 22 F C 1.949 177.474 175.800 -0.459 0.000 1.107 22 F CA 1.121 58.901 58.000 -0.367 0.000 1.234 22 F CB -0.590 38.086 39.000 -0.540 0.000 1.002 22 F HN -0.151 nan 8.300 nan 0.000 0.472 23 F N 0.642 120.316 119.950 -0.460 0.000 2.250 23 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 23 F C 2.412 177.561 175.800 -1.085 0.000 1.077 23 F CA 1.151 58.576 58.000 -0.958 0.000 1.348 23 F CB -0.513 37.961 39.000 -0.876 0.000 1.040 23 F HN -0.140 nan 8.300 nan 0.000 0.509 24 R N 0.205 120.367 120.500 -0.563 0.000 2.285 24 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 24 R C 1.864 177.933 176.300 -0.386 0.000 1.068 24 R CA 0.602 56.423 56.100 -0.466 0.000 1.004 24 R CB -0.314 29.792 30.300 -0.323 0.000 0.873 24 R HN 0.390 nan 8.270 nan 0.000 0.467 25 L N -0.235 120.729 121.223 -0.432 0.000 2.395 25 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 25 L C 1.446 178.249 176.870 -0.111 0.000 1.130 25 L CA 0.964 55.648 54.840 -0.261 0.000 0.826 25 L CB -0.013 41.865 42.059 -0.302 0.000 0.941 25 L HN 0.257 nan 8.230 nan 0.000 0.451 26 F N -3.107 116.666 119.950 -0.295 0.000 2.876 26 F HA 0.380 4.906 4.527 -0.000 0.000 0.344 26 F C 0.431 176.137 175.800 -0.157 0.000 1.029 26 F CA -0.757 57.143 58.000 -0.168 0.000 1.154 26 F CB -0.153 38.751 39.000 -0.160 0.000 1.040 26 F HN -0.313 nan 8.300 nan 0.000 0.576 27 L N 2.779 123.589 121.223 -0.688 0.000 2.439 27 L HA 0.246 4.586 4.340 -0.000 0.000 0.259 27 L C 0.406 177.208 176.870 -0.113 0.000 1.129 27 L CA -0.994 53.571 54.840 -0.458 0.000 0.803 27 L CB 0.454 42.084 42.059 -0.716 0.000 1.161 27 L HN 0.238 nan 8.230 nan 0.000 0.462 28 D N 0.630 121.073 120.400 0.072 0.000 2.371 28 D HA 0.063 4.703 4.640 -0.000 0.000 0.242 28 D C -2.127 174.160 176.300 -0.021 0.000 1.218 28 D CA -1.426 52.616 54.000 0.070 0.000 0.945 28 D CB 0.972 41.851 40.800 0.131 0.000 1.137 28 D HN 0.188 nan 8.370 nan 0.000 0.464 29 P HA -0.189 nan 4.420 nan 0.000 0.218 29 P C 1.398 178.685 177.300 -0.022 0.000 1.152 29 P CA 2.542 65.624 63.100 -0.030 0.000 0.857 29 P CB -0.191 31.508 31.700 -0.002 0.000 0.787 30 T N -4.885 109.679 114.554 0.016 0.000 3.113 30 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 30 T C 0.789 175.518 174.700 0.049 0.000 1.143 30 T CA 0.292 62.423 62.100 0.051 0.000 1.090 30 T CB -0.762 68.151 68.868 0.075 0.000 0.922 30 T HN 0.039 nan 8.240 nan 0.000 0.521 31 Q N 0.355 120.130 119.800 -0.043 0.000 2.494 31 Q HA -0.126 4.214 4.340 -0.000 0.000 0.266 31 Q C -0.358 175.712 176.000 0.116 0.000 1.053 31 Q CA 1.001 56.720 55.803 -0.141 0.000 1.029 31 Q CB -3.057 25.499 28.738 -0.304 0.000 1.423 31 Q HN 0.651 nan 8.270 nan 0.000 0.516 32 T N 1.276 115.930 114.554 0.166 0.000 2.799 32 T HA 0.176 4.526 4.350 -0.000 0.000 0.296 32 T C -0.020 174.931 174.700 0.419 0.000 0.947 32 T CA -0.027 62.236 62.100 0.272 0.000 1.141 32 T CB 0.297 69.294 68.868 0.214 0.000 0.891 32 T HN 0.122 nan 8.240 nan 0.000 0.533 33 Y N 4.747 125.234 120.300 0.311 0.000 2.806 33 Y HA 0.447 4.997 4.550 -0.000 0.000 0.364 33 Y C 0.209 176.406 175.900 0.494 0.000 1.101 33 Y CA -1.317 57.003 58.100 0.366 0.000 1.256 33 Y CB -0.800 37.907 38.460 0.412 0.000 1.363 33 Y HN 0.794 nan 8.280 nan 0.000 0.592 34 S N -0.596 115.546 115.700 0.736 0.000 2.636 34 S HA 0.222 4.692 4.470 -0.000 0.000 0.266 34 S C -0.996 173.686 174.600 0.136 0.000 1.147 34 S CA -1.051 57.404 58.200 0.424 0.000 0.815 34 S CB 0.704 63.943 63.200 0.066 0.000 1.119 34 S HN 0.339 nan 8.310 nan 0.000 0.470 35 C N 2.304 121.368 119.300 -0.393 0.000 2.590 35 C HA 0.582 5.042 4.460 -0.000 0.000 0.411 35 C C 1.173 175.974 174.990 -0.315 0.000 1.420 35 C CA 0.622 59.121 59.018 -0.866 0.000 1.643 35 C CB -1.706 25.413 27.740 -1.035 0.000 2.528 35 C HN 1.087 nan 8.230 nan 0.000 0.606 36 A N 5.347 127.985 122.820 -0.302 0.000 2.272 36 A HA 0.561 4.881 4.320 -0.000 0.000 0.275 36 A C -0.953 176.496 177.584 -0.225 0.000 1.096 36 A CA -0.303 51.577 52.037 -0.262 0.000 0.822 36 A CB 0.298 19.038 19.000 -0.434 0.000 1.088 36 A HN 1.072 nan 8.150 nan 0.000 0.495 37 Y N 0.807 120.818 120.300 -0.483 0.000 2.555 37 Y HA 0.525 5.075 4.550 -0.000 0.000 0.326 37 Y C -1.280 174.358 175.900 -0.437 0.000 0.984 37 Y CA -1.798 55.993 58.100 -0.515 0.000 1.298 37 Y CB 0.439 38.668 38.460 -0.386 0.000 1.094 37 Y HN 0.451 nan 8.280 nan 0.000 0.500 38 F N 4.881 124.705 119.950 -0.210 0.000 2.659 38 F HA 0.162 4.689 4.527 -0.000 0.000 0.360 38 F C 1.633 177.198 175.800 -0.392 0.000 1.218 38 F CA 0.040 57.944 58.000 -0.160 0.000 1.317 38 F CB 0.019 39.048 39.000 0.048 0.000 1.697 38 F HN 0.625 nan 8.300 nan 0.000 0.637 39 E N 1.254 120.998 120.200 -0.759 0.000 2.219 39 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 39 E C 0.950 177.406 176.600 -0.240 0.000 0.998 39 E CA 0.840 56.786 56.400 -0.757 0.000 0.818 39 E CB 0.313 29.656 29.700 -0.595 0.000 0.741 39 E HN 0.447 nan 8.360 nan 0.000 0.477 40 R N -0.465 119.964 120.500 -0.119 0.000 2.621 40 R HA 0.096 4.435 4.340 -0.000 0.000 0.292 40 R C -0.369 175.955 176.300 0.041 0.000 0.969 40 R CA -0.441 55.642 56.100 -0.029 0.000 0.887 40 R CB 1.141 31.427 30.300 -0.023 0.000 1.180 40 R HN -0.060 nan 8.270 nan 0.000 0.450 41 D N 0.924 121.338 120.400 0.023 0.000 2.182 41 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 41 D C 0.161 176.478 176.300 0.029 0.000 0.986 41 D CA 1.654 55.662 54.000 0.013 0.000 0.847 41 D CB 0.095 40.883 40.800 -0.020 0.000 0.942 41 D HN 0.611 nan 8.370 nan 0.000 0.467 45 L N 0.951 122.256 121.223 0.136 0.000 2.042 45 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 45 L C 2.732 179.604 176.870 0.003 0.000 1.076 45 L CA 2.473 57.366 54.840 0.088 0.000 0.749 45 L CB -0.975 41.188 42.059 0.174 0.000 0.893 45 L HN 0.909 nan 8.230 nan 0.000 0.432 46 Q N -0.541 119.283 119.800 0.039 0.000 2.050 46 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 46 Q C 2.072 178.064 176.000 -0.014 0.000 0.980 46 Q CA 2.240 58.059 55.803 0.026 0.000 0.840 46 Q CB -0.155 28.604 28.738 0.035 0.000 0.898 46 Q HN 0.696 nan 8.270 nan 0.000 0.424 47 E N -0.025 120.162 120.200 -0.023 0.000 2.085 47 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 47 E C 1.891 178.427 176.600 -0.107 0.000 0.994 47 E CA 0.999 57.374 56.400 -0.042 0.000 0.801 47 E CB -0.170 29.515 29.700 -0.024 0.000 0.743 47 E HN 0.474 nan 8.360 nan 0.000 0.453 48 A N 1.109 123.796 122.820 -0.221 0.000 1.969 48 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 48 A C 2.095 179.507 177.584 -0.286 0.000 1.169 48 A CA 1.024 52.797 52.037 -0.439 0.000 0.635 48 A CB -0.148 18.165 19.000 -1.145 0.000 0.810 48 A HN 0.097 nan 8.150 nan 0.000 0.445 49 Q N -0.484 119.218 119.800 -0.163 0.000 2.083 49 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 49 Q C 2.091 178.081 176.000 -0.017 0.000 0.969 49 Q CA 0.862 56.630 55.803 -0.059 0.000 0.838 49 Q CB -0.343 28.411 28.738 0.026 0.000 0.900 49 Q HN 0.593 nan 8.270 nan 0.000 0.436 50 I N 0.882 121.446 120.570 -0.009 0.000 2.286 50 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 50 I C 2.248 178.383 176.117 0.030 0.000 1.115 50 I CA 1.152 62.465 61.300 0.021 0.000 1.392 50 I CB -1.400 36.612 38.000 0.020 0.000 1.065 50 I HN 0.021 nan 8.210 nan 0.000 0.418 51 A N 0.574 123.398 122.820 0.008 0.000 1.933 51 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 51 A C 2.417 180.076 177.584 0.125 0.000 1.175 51 A CA 1.578 53.652 52.037 0.061 0.000 0.628 51 A CB -0.472 18.524 19.000 -0.006 0.000 0.814 51 A HN 0.283 nan 8.150 nan 0.000 0.444 52 K N 0.278 120.717 120.400 0.064 0.000 2.097 52 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 52 K C 1.762 178.359 176.600 -0.005 0.000 1.050 52 K CA 1.436 57.734 56.287 0.017 0.000 0.938 52 K CB -0.389 32.104 32.500 -0.012 0.000 0.718 52 K HN 0.538 nan 8.250 nan 0.000 0.442 53 I N 1.368 121.945 120.570 0.013 0.000 2.315 53 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 53 I C 1.668 177.794 176.117 0.016 0.000 1.117 53 I CA 1.181 62.487 61.300 0.010 0.000 1.404 53 I CB -0.232 37.790 38.000 0.037 0.000 1.071 53 I HN 0.092 nan 8.210 nan 0.000 0.419 54 D N 0.573 121.012 120.400 0.066 0.000 2.149 54 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 54 D C 2.013 178.337 176.300 0.041 0.000 0.972 54 D CA 0.849 54.917 54.000 0.114 0.000 0.835 54 D CB -0.158 40.738 40.800 0.161 0.000 0.966 54 D HN 0.155 nan 8.370 nan 0.000 0.476 55 L N 1.024 122.250 121.223 0.004 0.000 2.012 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 55 L C 2.077 178.889 176.870 -0.097 0.000 1.073 55 L CA 1.917 56.710 54.840 -0.078 0.000 0.748 55 L CB -0.692 41.221 42.059 -0.244 0.000 0.891 55 L HN -0.028 nan 8.230 nan 0.000 0.431 56 A N -0.609 122.159 122.820 -0.086 0.000 1.873 56 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 56 A C 2.228 179.742 177.584 -0.116 0.000 1.186 56 A CA 1.838 53.826 52.037 -0.082 0.000 0.616 56 A CB -0.872 18.099 19.000 -0.048 0.000 0.823 56 A HN 0.493 nan 8.150 nan 0.000 0.442 57 L N -0.646 120.477 121.223 -0.167 0.000 2.141 57 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 57 L C 2.647 179.345 176.870 -0.285 0.000 1.094 57 L CA 0.913 55.562 54.840 -0.318 0.000 0.763 57 L CB -0.806 40.885 42.059 -0.613 0.000 0.908 57 L HN 0.494 nan 8.230 nan 0.000 0.437 58 G N 0.023 108.736 108.800 -0.145 0.000 2.586 58 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 58 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 58 G C 1.527 176.401 174.900 -0.042 0.000 1.128 58 G CA 0.301 45.380 45.100 -0.036 0.000 0.774 58 G HN 0.359 nan 8.290 nan 0.000 0.543 59 K N -0.484 119.873 120.400 -0.073 0.000 2.358 59 K HA 0.339 4.659 4.320 -0.000 0.000 0.197 59 K C 1.520 178.087 176.600 -0.055 0.000 1.025 59 K CA -0.206 56.047 56.287 -0.057 0.000 1.104 59 K CB 0.345 32.806 32.500 -0.066 0.000 0.855 59 K HN 0.254 nan 8.250 nan 0.000 0.531 60 L N 0.012 121.190 121.223 -0.076 0.000 2.592 60 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 60 L C 0.812 177.658 176.870 -0.041 0.000 1.127 60 L CA 0.034 54.834 54.840 -0.066 0.000 0.884 60 L CB -0.012 41.989 42.059 -0.098 0.000 1.065 60 L HN 0.282 nan 8.230 nan 0.000 0.457 61 G N 1.781 110.565 108.800 -0.026 0.000 2.338 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 61 G C 0.201 175.105 174.900 0.007 0.000 1.040 61 G CA -0.053 45.048 45.100 0.001 0.000 1.004 61 G HN 0.248 nan 8.290 nan 0.000 0.509 62 L N -0.744 120.479 121.223 -0.000 0.000 2.483 62 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 62 L C 0.668 177.578 176.870 0.065 0.000 1.220 62 L CA 0.126 54.978 54.840 0.019 0.000 0.833 62 L CB 0.508 42.563 42.059 -0.007 0.000 1.102 62 L HN 0.265 nan 8.230 nan 0.000 0.490 63 Q N 0.967 120.802 119.800 0.059 0.000 2.418 63 Q HA 0.423 4.763 4.340 -0.000 0.000 0.282 63 Q C -2.459 173.575 176.000 0.057 0.000 1.044 63 Q CA -1.906 53.932 55.803 0.058 0.000 0.813 63 Q CB 1.972 30.733 28.738 0.038 0.000 1.428 63 Q HN 0.286 nan 8.270 nan 0.000 0.402 64 P HA 0.290 nan 4.420 nan 0.000 0.265 64 P C 0.097 177.419 177.300 0.037 0.000 1.193 64 P CA 1.054 64.181 63.100 0.045 0.000 0.765 64 P CB 0.336 32.056 31.700 0.034 0.000 0.823 68 L N 3.890 125.123 121.223 0.017 0.000 2.295 68 L HA 0.849 5.189 4.340 -0.000 0.000 0.285 68 L C -1.021 175.844 176.870 -0.010 0.000 1.035 68 L CA -0.743 54.095 54.840 -0.003 0.000 0.806 68 L CB 1.038 43.083 42.059 -0.023 0.000 1.214 68 L HN 0.659 nan 8.230 nan 0.000 0.426 69 L N 5.019 126.232 121.223 -0.017 0.000 2.272 69 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 69 L C -0.981 175.853 176.870 -0.059 0.000 1.032 69 L CA 0.081 54.885 54.840 -0.059 0.000 0.810 69 L CB 1.103 43.132 42.059 -0.051 0.000 1.205 69 L HN 0.675 nan 8.230 nan 0.000 0.422 70 D N 4.486 124.840 120.400 -0.077 0.000 2.427 70 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 70 D C -1.001 175.270 176.300 -0.049 0.000 1.076 70 D CA -0.249 53.721 54.000 -0.051 0.000 0.849 70 D CB 1.304 42.075 40.800 -0.048 0.000 1.052 70 D HN 0.306 nan 8.370 nan 0.000 0.515 71 V N 3.736 123.659 119.914 0.015 0.000 2.387 71 V HA 0.498 4.618 4.120 -0.000 0.000 0.260 71 V C 1.294 177.426 176.094 0.064 0.000 1.054 71 V CA 0.284 62.633 62.300 0.082 0.000 0.967 71 V CB 0.610 32.585 31.823 0.253 0.000 1.036 71 V HN 0.867 nan 8.190 nan 0.000 0.481 72 G N 3.867 112.664 108.800 -0.004 0.000 2.414 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 72 G C 0.649 175.473 174.900 -0.127 0.000 1.128 72 G CA -0.021 45.031 45.100 -0.079 0.000 0.944 72 G HN 1.307 nan 8.290 nan 0.000 0.500 73 C N -0.521 118.705 119.300 -0.122 0.000 2.443 73 C HA 0.443 4.903 4.460 -0.000 0.000 0.290 73 C C 2.676 177.587 174.990 -0.130 0.000 1.476 73 C CA 0.523 59.480 59.018 -0.101 0.000 1.772 73 C CB -1.477 26.217 27.740 -0.076 0.000 1.714 73 C HN 2.484 nan 8.230 nan 0.000 0.562 74 G N 0.239 108.875 108.800 -0.273 0.000 2.614 74 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.303 74 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.303 74 G C 0.311 174.977 174.900 -0.391 0.000 1.270 74 G CA 0.536 45.373 45.100 -0.438 0.000 0.988 74 G HN 0.599 nan 8.290 nan 0.000 0.551 75 W N 2.676 123.986 121.300 0.017 0.000 3.447 75 W HA 0.395 5.055 4.660 -0.000 0.000 0.348 75 W C 1.838 178.452 176.519 0.159 0.000 1.220 75 W CA 0.560 57.959 57.345 0.089 0.000 1.809 75 W CB -0.853 28.582 29.460 -0.040 0.000 1.040 75 W HN 1.814 nan 8.180 nan 0.000 0.735 76 G N 0.576 109.489 108.800 0.189 0.000 2.155 76 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 76 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 76 G C 1.324 176.300 174.900 0.126 0.000 0.983 76 G CA 0.599 45.778 45.100 0.131 0.000 0.676 76 G HN 0.347 nan 8.290 nan 0.000 0.528 77 A N -0.624 122.287 122.820 0.152 0.000 1.902 77 A HA 0.231 4.550 4.320 -0.000 0.000 0.217 77 A C 1.909 179.543 177.584 0.084 0.000 1.181 77 A CA 2.382 54.491 52.037 0.120 0.000 0.623 77 A CB -0.599 18.477 19.000 0.127 0.000 0.818 77 A HN 0.829 nan 8.150 nan 0.000 0.443 82 A N 0.913 123.830 122.820 0.162 0.000 1.877 82 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 82 A C 1.875 179.576 177.584 0.196 0.000 1.186 82 A CA 2.020 54.163 52.037 0.177 0.000 0.620 82 A CB -0.811 18.208 19.000 0.031 0.000 0.822 82 A HN 0.091 nan 8.150 nan 0.000 0.443 83 V N -0.277 119.704 119.914 0.113 0.000 2.237 83 V HA -0.272 3.847 4.120 -0.000 0.000 0.245 83 V C 2.574 178.715 176.094 0.078 0.000 1.046 83 V CA 2.551 64.901 62.300 0.084 0.000 1.007 83 V CB -0.812 31.043 31.823 0.054 0.000 0.638 83 V HN 0.666 nan 8.190 nan 0.000 0.445 84 E N -0.142 120.098 120.200 0.067 0.000 2.023 84 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 84 E C 2.327 178.925 176.600 -0.003 0.000 1.003 84 E CA 1.421 57.841 56.400 0.033 0.000 0.809 84 E CB -0.144 29.574 29.700 0.031 0.000 0.755 84 E HN 0.210 nan 8.360 nan 0.000 0.449 85 K N -1.006 119.383 120.400 -0.018 0.000 2.262 85 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 85 K C 1.310 177.670 176.600 -0.400 0.000 1.049 85 K CA 0.759 56.911 56.287 -0.225 0.000 0.979 85 K CB 0.189 32.488 32.500 -0.334 0.000 0.773 85 K HN 0.264 nan 8.250 nan 0.000 0.474 86 Y N 0.002 120.307 120.300 0.008 0.000 2.442 86 Y HA 0.094 4.644 4.550 -0.000 0.000 0.250 86 Y C 0.148 176.052 175.900 0.008 0.000 1.113 86 Y CA -0.307 57.797 58.100 0.007 0.000 1.273 86 Y CB 0.439 38.903 38.460 0.007 0.000 1.138 86 Y HN 0.090 nan 8.280 nan 0.000 0.522 87 D N 0.656 121.126 120.400 0.117 0.000 2.746 87 D HA -0.143 4.497 4.640 -0.000 0.000 0.236 87 D C -0.729 175.618 176.300 0.078 0.000 1.129 87 D CA 0.799 54.843 54.000 0.073 0.000 0.691 87 D CB -1.038 39.787 40.800 0.041 0.000 1.077 87 D HN 0.165 nan 8.370 nan 0.000 0.432 88 V N -2.203 117.766 119.914 0.092 0.000 2.881 88 V HA 0.693 4.813 4.120 -0.000 0.000 0.316 88 V C 0.646 176.770 176.094 0.051 0.000 1.070 88 V CA -1.016 61.323 62.300 0.065 0.000 0.976 88 V CB 1.914 33.772 31.823 0.059 0.000 1.038 88 V HN 0.175 nan 8.190 nan 0.000 0.446 89 N N 0.644 119.368 118.700 0.041 0.000 2.513 89 N HA 0.638 5.378 4.740 -0.000 0.000 0.274 89 N C -0.460 175.069 175.510 0.033 0.000 1.189 89 N CA -0.313 52.760 53.050 0.037 0.000 0.975 89 N CB 1.698 40.207 38.487 0.037 0.000 1.157 89 N HN 0.927 nan 8.380 nan 0.000 0.465 90 V N -1.792 118.140 119.914 0.029 0.000 3.040 90 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 90 V C -0.854 175.247 176.094 0.012 0.000 1.115 90 V CA -0.823 61.487 62.300 0.016 0.000 0.998 90 V CB 1.919 33.749 31.823 0.011 0.000 1.042 90 V HN 0.299 nan 8.190 nan 0.000 0.433 91 V N 1.631 121.537 119.914 -0.014 0.000 2.612 91 V HA 0.843 4.963 4.120 -0.000 0.000 0.301 91 V C 0.481 176.510 176.094 -0.108 0.000 1.059 91 V CA 0.267 62.540 62.300 -0.044 0.000 0.886 91 V CB 1.529 33.328 31.823 -0.040 0.000 1.007 91 V HN 1.399 nan 8.190 nan 0.000 0.426 92 G N 4.056 112.800 108.800 -0.093 0.000 2.452 92 G HA2 0.735 4.695 3.960 -0.000 0.000 0.324 92 G HA3 0.735 4.695 3.960 -0.000 0.000 0.324 92 G C -1.610 173.216 174.900 -0.123 0.000 1.214 92 G CA -0.551 44.488 45.100 -0.103 0.000 0.947 92 G HN 0.408 nan 8.290 nan 0.000 0.478 93 L N 0.878 122.021 121.223 -0.134 0.000 2.346 93 L HA 0.830 5.170 4.340 -0.000 0.000 0.276 93 L C 0.304 177.110 176.870 -0.106 0.000 1.006 93 L CA -0.610 54.160 54.840 -0.117 0.000 0.817 93 L CB 2.256 44.236 42.059 -0.132 0.000 1.272 93 L HN 0.606 nan 8.230 nan 0.000 0.421 94 T N 2.706 117.198 114.554 -0.103 0.000 3.012 94 T HA 0.455 4.805 4.350 -0.000 0.000 0.330 94 T C 0.370 175.010 174.700 -0.100 0.000 1.321 94 T CA -0.470 61.539 62.100 -0.152 0.000 1.067 94 T CB 0.724 69.469 68.868 -0.205 0.000 1.235 94 T HN 0.460 nan 8.240 nan 0.000 0.479 95 L N 2.293 123.426 121.223 -0.150 0.000 2.592 95 L HA 0.316 4.656 4.340 -0.000 0.000 0.227 95 L C 1.374 178.296 176.870 0.087 0.000 1.127 95 L CA -0.081 54.722 54.840 -0.061 0.000 0.884 95 L CB 0.146 42.025 42.059 -0.301 0.000 1.065 95 L HN 0.525 nan 8.230 nan 0.000 0.457 96 S N 0.212 115.891 115.700 -0.035 0.000 2.523 96 S HA 0.168 4.638 4.470 -0.000 0.000 0.275 96 S C 1.109 175.731 174.600 0.037 0.000 1.281 96 S CA -0.530 57.674 58.200 0.006 0.000 1.050 96 S CB 1.224 64.346 63.200 -0.130 0.000 0.937 96 S HN 0.176 nan 8.310 nan 0.000 0.492 97 K N 3.657 124.111 120.400 0.091 0.000 2.031 97 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 97 K C 1.566 178.224 176.600 0.097 0.000 1.049 97 K CA 1.283 57.620 56.287 0.084 0.000 0.939 97 K CB -0.229 32.322 32.500 0.085 0.000 0.717 97 K HN 0.548 nan 8.250 nan 0.000 0.438 98 N N 1.402 120.187 118.700 0.141 0.000 2.223 98 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 98 N C 1.701 177.348 175.510 0.229 0.000 1.016 98 N CA 1.223 54.401 53.050 0.215 0.000 0.863 98 N CB -0.077 38.599 38.487 0.315 0.000 0.983 98 N HN 0.336 nan 8.380 nan 0.000 0.429 99 Q N 0.014 119.832 119.800 0.030 0.000 2.137 99 Q HA 0.154 4.494 4.340 -0.000 0.000 0.198 99 Q C 2.041 178.040 176.000 -0.000 0.000 0.960 99 Q CA 1.031 56.733 55.803 -0.169 0.000 0.847 99 Q CB -0.025 28.335 28.738 -0.629 0.000 0.915 99 Q HN 0.367 nan 8.270 nan 0.000 0.448 100 A N 1.677 124.500 122.820 0.005 0.000 1.898 100 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 100 A C 1.651 179.277 177.584 0.069 0.000 1.181 100 A CA 1.610 53.663 52.037 0.027 0.000 0.620 100 A CB -0.659 18.358 19.000 0.028 0.000 0.819 100 A HN 0.387 nan 8.150 nan 0.000 0.442 101 N N -1.784 116.977 118.700 0.103 0.000 2.188 101 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 101 N C 1.838 177.438 175.510 0.151 0.000 1.018 101 N CA 1.293 54.411 53.050 0.113 0.000 0.858 101 N CB -0.264 38.296 38.487 0.121 0.000 0.989 101 N HN 0.741 nan 8.380 nan 0.000 0.426 102 H N 0.834 119.982 119.070 0.131 0.000 2.326 102 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 102 H C 1.866 177.267 175.328 0.121 0.000 1.081 102 H CA 1.238 57.383 56.048 0.163 0.000 1.334 102 H CB -0.177 29.780 29.762 0.325 0.000 1.385 102 H HN -0.077 nan 8.280 nan 0.000 0.504 103 V N 0.560 120.539 119.914 0.109 0.000 2.427 103 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 103 V C 2.416 178.497 176.094 -0.022 0.000 1.051 103 V CA 1.841 64.151 62.300 0.016 0.000 1.048 103 V CB -0.608 31.247 31.823 0.054 0.000 0.666 103 V HN 0.411 nan 8.190 nan 0.000 0.456 104 Q N 0.071 119.874 119.800 0.004 0.000 2.181 104 Q HA -0.212 4.128 4.340 -0.000 0.000 0.205 104 Q C 2.180 178.168 176.000 -0.019 0.000 0.980 104 Q CA 1.683 57.487 55.803 0.001 0.000 0.862 104 Q CB -0.284 28.465 28.738 0.018 0.000 0.905 104 Q HN 0.541 nan 8.270 nan 0.000 0.429 105 Q N -0.661 119.111 119.800 -0.047 0.000 2.245 105 Q HA 0.047 4.387 4.340 -0.000 0.000 0.201 105 Q C 2.062 178.009 176.000 -0.087 0.000 0.955 105 Q CA 0.679 56.444 55.803 -0.062 0.000 0.870 105 Q CB 0.080 28.777 28.738 -0.068 0.000 0.945 105 Q HN 0.447 nan 8.270 nan 0.000 0.461 106 L N -0.502 120.645 121.223 -0.128 0.000 2.109 106 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 106 L C 2.320 179.166 176.870 -0.041 0.000 1.086 106 L CA 0.593 55.375 54.840 -0.097 0.000 0.760 106 L CB -0.419 41.580 42.059 -0.101 0.000 0.910 106 L HN -0.005 nan 8.230 nan 0.000 0.437 107 V N 0.185 120.082 119.914 -0.029 0.000 2.270 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 107 V C 2.785 178.875 176.094 -0.007 0.000 1.043 107 V CA 1.831 64.125 62.300 -0.009 0.000 1.014 107 V CB -0.877 30.945 31.823 -0.001 0.000 0.645 107 V HN 0.463 nan 8.190 nan 0.000 0.447 108 A N 0.351 123.164 122.820 -0.010 0.000 1.948 108 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 108 A C 1.884 179.464 177.584 -0.007 0.000 1.177 108 A CA 2.112 54.145 52.037 -0.006 0.000 0.636 108 A CB -0.557 18.440 19.000 -0.006 0.000 0.815 108 A HN 0.637 nan 8.150 nan 0.000 0.449 109 N N -0.232 118.460 118.700 -0.013 0.000 2.280 109 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 109 N C 0.309 175.815 175.510 -0.007 0.000 1.109 109 N CA 0.294 53.338 53.050 -0.010 0.000 0.855 109 N CB 0.199 38.676 38.487 -0.016 0.000 0.974 109 N HN 0.348 nan 8.380 nan 0.000 0.482 110 S N 0.642 116.339 115.700 -0.005 0.000 2.564 110 S HA 0.085 4.555 4.470 -0.000 0.000 0.278 110 S C 0.965 175.567 174.600 0.004 0.000 1.333 110 S CA -0.086 58.115 58.200 0.001 0.000 1.048 110 S CB 1.031 64.234 63.200 0.004 0.000 0.900 110 S HN 0.164 nan 8.310 nan 0.000 0.505 111 E N 2.330 122.533 120.200 0.005 0.000 2.481 111 E HA 0.113 4.462 4.350 -0.000 0.000 0.198 111 E C -0.093 176.512 176.600 0.007 0.000 1.027 111 E CA -0.155 56.248 56.400 0.005 0.000 0.900 111 E CB 0.222 29.925 29.700 0.004 0.000 0.993 111 E HN 0.656 nan 8.360 nan 0.000 0.482 112 N N 0.516 119.222 118.700 0.009 0.000 2.514 112 N HA 0.092 4.832 4.740 -0.000 0.000 0.277 112 N C 0.709 176.227 175.510 0.013 0.000 1.126 112 N CA -0.120 52.937 53.050 0.012 0.000 0.978 112 N CB 0.728 39.224 38.487 0.016 0.000 1.106 112 N HN -0.026 nan 8.380 nan 0.000 0.461 113 L N 1.436 122.667 121.223 0.013 0.000 2.291 113 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 113 L C 1.064 177.944 176.870 0.017 0.000 1.120 113 L CA 0.526 55.374 54.840 0.014 0.000 0.799 113 L CB -0.294 41.773 42.059 0.013 0.000 0.925 113 L HN 0.506 nan 8.230 nan 0.000 0.446 114 R N 0.676 121.188 120.500 0.021 0.000 2.811 114 R HA 0.015 4.355 4.340 -0.000 0.000 0.265 114 R C 0.422 176.737 176.300 0.025 0.000 1.026 114 R CA 0.099 56.214 56.100 0.025 0.000 1.142 114 R CB 0.180 30.498 30.300 0.031 0.000 1.027 114 R HN -0.045 nan 8.270 nan 0.000 0.465 115 S N 1.314 117.031 115.700 0.027 0.000 2.528 115 S HA 0.178 4.648 4.470 -0.000 0.000 0.277 115 S C -0.601 174.017 174.600 0.029 0.000 1.297 115 S CA -0.319 57.898 58.200 0.028 0.000 1.052 115 S CB 0.193 63.412 63.200 0.032 0.000 0.917 115 S HN 0.322 nan 8.310 nan 0.000 0.492 116 K N 3.652 124.068 120.400 0.026 0.000 2.471 116 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 116 K C -0.727 175.887 176.600 0.023 0.000 0.938 116 K CA -0.706 55.594 56.287 0.023 0.000 0.796 116 K CB 2.133 34.644 32.500 0.018 0.000 1.161 116 K HN 0.601 nan 8.250 nan 0.000 0.425 117 R N 2.021 122.535 120.500 0.023 0.000 2.621 117 R HA 0.513 4.853 4.340 -0.000 0.000 0.284 117 R C -1.858 174.447 176.300 0.010 0.000 0.998 117 R CA -0.728 55.388 56.100 0.026 0.000 0.895 117 R CB 2.072 32.401 30.300 0.048 0.000 1.195 117 R HN 0.436 nan 8.270 nan 0.000 0.450 118 V N 6.508 126.428 119.914 0.010 0.000 2.540 118 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 118 V C -1.372 174.727 176.094 0.009 0.000 1.035 118 V CA -0.682 61.616 62.300 -0.003 0.000 0.873 118 V CB 1.702 33.524 31.823 -0.001 0.000 0.992 118 V HN 0.722 nan 8.190 nan 0.000 0.428 119 L N 6.574 127.796 121.223 -0.000 0.000 2.385 119 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 119 L C -0.691 176.197 176.870 0.030 0.000 0.990 119 L CA -0.843 54.014 54.840 0.029 0.000 0.821 119 L CB 1.931 44.024 42.059 0.056 0.000 1.279 119 L HN 0.538 nan 8.230 nan 0.000 0.412 120 L N 3.835 125.092 121.223 0.057 0.000 2.384 120 L HA 0.669 5.008 4.340 -0.000 0.000 0.258 120 L C 0.038 177.018 176.870 0.183 0.000 1.266 120 L CA 0.376 55.275 54.840 0.099 0.000 1.162 120 L CB -0.751 41.356 42.059 0.081 0.000 1.375 120 L HN 0.749 nan 8.230 nan 0.000 0.420 121 A N 1.837 124.738 122.820 0.135 0.000 2.581 121 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 121 A C -0.420 177.128 177.584 -0.060 0.000 1.119 121 A CA -0.212 51.904 52.037 0.131 0.000 0.670 121 A CB 0.512 19.587 19.000 0.126 0.000 1.280 121 A HN 0.589 nan 8.150 nan 0.000 0.425 122 G N -1.109 107.586 108.800 -0.176 0.000 2.537 122 G HA2 0.495 4.455 3.960 -0.000 0.000 0.323 122 G HA3 0.495 4.455 3.960 -0.000 0.000 0.323 122 G C 0.754 175.522 174.900 -0.221 0.000 1.207 122 G CA 0.005 44.906 45.100 -0.331 0.000 0.976 122 G HN 1.324 nan 8.290 nan 0.000 0.487 123 W N -0.036 121.204 121.300 -0.099 0.000 2.387 123 W HA -0.072 4.588 4.660 -0.000 0.000 0.272 123 W C 0.879 177.436 176.519 0.064 0.000 1.224 123 W CA 1.044 58.409 57.345 0.034 0.000 1.210 123 W CB -0.351 29.159 29.460 0.083 0.000 1.125 123 W HN 0.580 nan 8.180 nan 0.000 0.572 124 E N 0.961 120.693 120.200 -0.781 0.000 2.265 124 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 124 E C 1.612 178.106 176.600 -0.177 0.000 0.996 124 E CA 1.480 57.494 56.400 -0.643 0.000 0.832 124 E CB -0.350 28.795 29.700 -0.925 0.000 0.756 124 E HN 0.491 nan 8.360 nan 0.000 0.491 125 Q N -0.753 118.997 119.800 -0.085 0.000 2.172 125 Q HA 0.217 4.557 4.340 -0.000 0.000 0.217 125 Q C -0.829 175.258 176.000 0.144 0.000 0.832 125 Q CA -0.348 55.468 55.803 0.022 0.000 1.010 125 Q CB 0.575 29.327 28.738 0.022 0.000 1.133 125 Q HN 0.114 nan 8.270 nan 0.000 0.489 126 F N 0.905 120.877 119.950 0.037 0.000 2.493 126 F HA 0.330 4.857 4.527 -0.000 0.000 0.329 126 F C -0.465 175.385 175.800 0.083 0.000 1.126 126 F CA -0.656 57.383 58.000 0.066 0.000 0.937 126 F CB 1.425 40.482 39.000 0.095 0.000 1.146 126 F HN -0.097 nan 8.300 nan 0.000 0.442 127 D N 4.152 124.232 120.400 -0.533 0.000 2.620 127 D HA 0.048 4.688 4.640 -0.000 0.000 0.260 127 D C -0.554 175.473 176.300 -0.454 0.000 1.367 127 D CA 0.079 53.882 54.000 -0.329 0.000 0.805 127 D CB 0.605 41.313 40.800 -0.153 0.000 1.096 127 D HN 0.601 nan 8.370 nan 0.000 0.488 128 E N 1.843 121.472 120.200 -0.952 0.000 2.283 128 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 128 E C -2.456 174.053 176.600 -0.152 0.000 1.027 128 E CA -1.745 54.337 56.400 -0.530 0.000 0.843 128 E CB 1.209 30.571 29.700 -0.563 0.000 1.062 128 E HN -0.132 nan 8.360 nan 0.000 0.401 129 P HA -0.026 nan 4.420 nan 0.000 0.268 129 P C -0.960 176.390 177.300 0.084 0.000 1.204 129 P CA -0.045 63.069 63.100 0.024 0.000 0.768 129 P CB 0.628 32.328 31.700 -0.000 0.000 0.842 130 V N -0.470 119.503 119.914 0.098 0.000 3.130 130 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 130 V C 0.231 176.358 176.094 0.055 0.000 1.158 130 V CA -0.573 61.786 62.300 0.099 0.000 1.029 130 V CB 2.382 34.288 31.823 0.138 0.000 1.057 130 V HN 0.276 nan 8.190 nan 0.000 0.436 131 D N 0.455 120.880 120.400 0.041 0.000 2.216 131 D HA 0.148 4.788 4.640 -0.000 0.000 0.208 131 D C 0.432 176.742 176.300 0.017 0.000 0.960 131 D CA 0.954 54.968 54.000 0.024 0.000 0.861 131 D CB 0.364 41.176 40.800 0.020 0.000 0.985 131 D HN 0.428 nan 8.370 nan 0.000 0.493 132 R N -0.096 120.412 120.500 0.014 0.000 2.739 132 R HA 0.581 4.920 4.340 -0.000 0.000 0.271 132 R C -0.759 175.537 176.300 -0.006 0.000 1.010 132 R CA -0.594 55.505 56.100 -0.002 0.000 0.897 132 R CB 1.993 32.280 30.300 -0.021 0.000 1.236 132 R HN -0.087 nan 8.270 nan 0.000 0.466 133 I N 0.587 121.144 120.570 -0.022 0.000 2.647 133 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 133 I C -0.574 175.518 176.117 -0.041 0.000 1.078 133 I CA -1.229 60.055 61.300 -0.026 0.000 1.048 133 I CB 2.541 40.524 38.000 -0.028 0.000 1.239 133 I HN 0.120 nan 8.210 nan 0.000 0.421 134 V N 4.237 124.133 119.914 -0.030 0.000 2.709 134 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 134 V C -1.034 175.057 176.094 -0.004 0.000 1.062 134 V CA -0.033 62.247 62.300 -0.033 0.000 0.901 134 V CB 2.209 33.999 31.823 -0.054 0.000 1.003 134 V HN 0.768 nan 8.190 nan 0.000 0.425 135 S N 6.702 122.402 115.700 0.001 0.000 2.750 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 135 S C -1.254 173.328 174.600 -0.031 0.000 1.165 135 S CA -0.477 57.732 58.200 0.014 0.000 1.047 135 S CB 0.701 63.958 63.200 0.094 0.000 1.056 135 S HN 0.630 nan 8.310 nan 0.000 0.481 136 I N 3.882 124.401 120.570 -0.085 0.000 2.411 136 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 136 I C 1.070 177.094 176.117 -0.154 0.000 1.012 136 I CA -0.455 60.722 61.300 -0.205 0.000 1.119 136 I CB 1.506 39.302 38.000 -0.340 0.000 1.261 136 I HN 0.956 nan 8.210 nan 0.000 0.448 137 G N 4.386 113.137 108.800 -0.082 0.000 2.221 137 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.265 137 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.265 137 G C 0.615 175.487 174.900 -0.047 0.000 1.041 137 G CA 0.589 45.676 45.100 -0.021 0.000 0.807 137 G HN 0.824 nan 8.290 nan 0.000 0.502 138 A N -1.243 121.510 122.820 -0.112 0.000 2.070 138 A HA 0.593 4.913 4.320 -0.000 0.000 0.202 138 A C 1.658 178.881 177.584 -0.602 0.000 1.277 138 A CA 1.237 53.200 52.037 -0.122 0.000 0.872 138 A CB -0.108 18.884 19.000 -0.012 0.000 0.933 138 A HN 0.900 nan 8.150 nan 0.000 0.475 139 F N 2.016 121.311 119.950 -1.091 0.000 2.120 139 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 139 F C 1.905 177.190 175.800 -0.859 0.000 1.095 139 F CA 2.343 59.367 58.000 -1.628 0.000 1.249 139 F CB -0.111 38.363 39.000 -0.878 0.000 0.995 139 F HN 0.309 nan 8.300 nan 0.000 0.480 140 E N -1.216 118.768 120.200 -0.360 0.000 2.331 140 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 140 E C 1.762 178.139 176.600 -0.372 0.000 1.008 140 E CA 1.347 57.567 56.400 -0.300 0.000 0.843 140 E CB -0.391 29.094 29.700 -0.359 0.000 0.761 140 E HN 0.546 nan 8.360 nan 0.000 0.507 141 H N -1.453 117.485 119.070 -0.220 0.000 2.563 141 H HA 0.070 4.626 4.556 -0.000 0.000 0.264 141 H C 1.103 176.526 175.328 0.158 0.000 0.957 141 H CA 0.325 56.356 56.048 -0.029 0.000 1.173 141 H CB 0.245 30.040 29.762 0.056 0.000 1.420 141 H HN 0.178 nan 8.280 nan 0.000 0.551 142 F N 1.219 121.166 119.950 -0.004 0.000 2.134 142 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 142 F C 1.681 177.495 175.800 0.024 0.000 1.097 142 F CA 1.184 59.214 58.000 0.051 0.000 1.264 142 F CB -0.770 38.176 39.000 -0.090 0.000 1.001 142 F HN 0.178 nan 8.300 nan 0.000 0.479 143 G N -0.836 108.033 108.800 0.116 0.000 3.039 143 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 143 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 143 G C 0.386 175.061 174.900 -0.376 0.000 1.066 143 G CA -0.195 44.832 45.100 -0.122 0.000 0.774 143 G HN 0.513 nan 8.290 nan 0.000 0.591 144 H N 1.313 119.924 119.070 -0.766 0.000 2.431 144 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 144 H C 2.342 177.372 175.328 -0.496 0.000 1.115 144 H CA 1.880 57.293 56.048 -1.059 0.000 1.277 144 H CB 0.369 29.828 29.762 -0.504 0.000 1.372 144 H HN 0.703 nan 8.280 nan 0.000 0.516 145 E N 0.252 120.393 120.200 -0.097 0.000 2.274 145 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 145 E C 1.864 178.542 176.600 0.130 0.000 0.996 145 E CA 0.536 56.953 56.400 0.028 0.000 0.840 145 E CB 0.132 29.857 29.700 0.041 0.000 0.772 145 E HN 0.293 nan 8.360 nan 0.000 0.491 146 R N -0.489 120.127 120.500 0.195 0.000 2.290 146 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 146 R C 1.712 178.312 176.300 0.500 0.000 0.913 146 R CA 0.133 56.470 56.100 0.396 0.000 1.040 146 R CB -0.291 30.318 30.300 0.514 0.000 0.992 146 R HN 0.393 nan 8.270 nan 0.000 0.500 147 Y N 1.328 121.779 120.300 0.252 0.000 2.030 147 Y HA -0.386 4.164 4.550 -0.000 0.000 0.272 147 Y C 2.247 178.425 175.900 0.463 0.000 1.185 147 Y CA 1.471 59.776 58.100 0.341 0.000 1.120 147 Y CB -0.155 38.489 38.460 0.305 0.000 0.955 147 Y HN 0.150 nan 8.280 nan 0.000 0.495 148 D N -0.329 120.369 120.400 0.498 0.000 2.097 148 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 148 D C 2.129 178.616 176.300 0.311 0.000 0.989 148 D CA 1.368 55.585 54.000 0.362 0.000 0.827 148 D CB -0.228 40.706 40.800 0.223 0.000 0.966 148 D HN 0.284 nan 8.370 nan 0.000 0.456 149 A N -0.443 122.556 122.820 0.299 0.000 1.940 149 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 149 A C 2.096 179.759 177.584 0.132 0.000 1.176 149 A CA 1.240 53.446 52.037 0.281 0.000 0.631 149 A CB -1.117 18.136 19.000 0.422 0.000 0.814 149 A HN 0.458 nan 8.150 nan 0.000 0.446 150 F N -0.345 119.422 119.950 -0.305 0.000 2.102 150 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 150 F C 1.851 177.411 175.800 -0.399 0.000 1.105 150 F CA 1.424 58.844 58.000 -0.966 0.000 1.239 150 F CB -0.590 37.737 39.000 -1.121 0.000 0.991 150 F HN 0.215 nan 8.300 nan 0.000 0.474 151 F N 0.669 120.490 119.950 -0.215 0.000 2.234 151 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 151 F C 2.916 178.698 175.800 -0.031 0.000 1.087 151 F CA 1.469 59.386 58.000 -0.139 0.000 1.340 151 F CB -0.997 38.053 39.000 0.083 0.000 1.031 151 F HN 0.108 nan 8.300 nan 0.000 0.500 152 S N 0.296 116.081 115.700 0.142 0.000 2.368 152 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 152 S C 1.969 176.607 174.600 0.063 0.000 1.030 152 S CA 1.196 59.447 58.200 0.085 0.000 0.999 152 S CB -1.000 62.248 63.200 0.080 0.000 0.844 152 S HN 0.337 nan 8.310 nan 0.000 0.459 153 L N 2.385 123.613 121.223 0.008 0.000 1.976 153 L HA 0.150 4.490 4.340 -0.000 0.000 0.209 153 L C 2.766 179.625 176.870 -0.019 0.000 1.071 153 L CA 1.959 56.812 54.840 0.021 0.000 0.746 153 L CB -1.360 40.743 42.059 0.073 0.000 0.890 153 L HN 0.333 nan 8.230 nan 0.000 0.432 154 A N -1.354 121.354 122.820 -0.187 0.000 1.917 154 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 154 A C 2.443 180.122 177.584 0.157 0.000 1.182 154 A CA 1.998 53.964 52.037 -0.118 0.000 0.633 154 A CB -1.231 17.514 19.000 -0.425 0.000 0.819 154 A HN 0.770 nan 8.150 nan 0.000 0.448 155 H N -0.652 118.477 119.070 0.098 0.000 2.462 155 H HA 0.018 4.574 4.556 -0.000 0.000 0.292 155 H C 2.177 177.436 175.328 -0.116 0.000 1.049 155 H CA 1.510 57.451 56.048 -0.178 0.000 1.334 155 H CB -0.062 29.366 29.762 -0.556 0.000 1.404 155 H HN 0.553 nan 8.280 nan 0.000 0.544 156 R N 0.009 120.549 120.500 0.066 0.000 2.100 156 R HA 0.036 4.376 4.340 -0.000 0.000 0.220 156 R C 2.327 178.629 176.300 0.002 0.000 1.091 156 R CA 0.476 56.602 56.100 0.043 0.000 0.986 156 R CB 0.157 30.492 30.300 0.059 0.000 0.888 156 R HN 0.267 nan 8.270 nan 0.000 0.444 157 L N 0.779 122.014 121.223 0.020 0.000 2.341 157 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 157 L C 0.372 177.252 176.870 0.017 0.000 1.115 157 L CA -0.202 54.658 54.840 0.033 0.000 0.820 157 L CB -0.108 42.009 42.059 0.098 0.000 0.944 157 L HN 0.107 nan 8.230 nan 0.000 0.452 158 L N 0.290 121.507 121.223 -0.010 0.000 2.452 158 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 158 L C -1.916 174.916 176.870 -0.065 0.000 1.188 158 L CA -1.427 53.400 54.840 -0.022 0.000 0.821 158 L CB -0.071 41.987 42.059 -0.001 0.000 1.102 158 L HN -0.225 nan 8.230 nan 0.000 0.470 159 P HA 0.190 nan 4.420 nan 0.000 0.279 159 P C -0.080 177.180 177.300 -0.067 0.000 1.282 159 P CA -0.223 62.852 63.100 -0.042 0.000 0.788 159 P CB 0.462 32.152 31.700 -0.016 0.000 1.139 160 A N 1.204 123.992 122.820 -0.052 0.000 1.903 160 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 160 A C 1.257 178.816 177.584 -0.042 0.000 1.191 160 A CA 2.510 54.515 52.037 -0.053 0.000 0.638 160 A CB -1.609 17.374 19.000 -0.028 0.000 0.823 160 A HN 0.695 nan 8.150 nan 0.000 0.451 161 D N -0.617 119.771 120.400 -0.020 0.000 2.587 161 D HA 0.334 4.974 4.640 -0.000 0.000 0.233 161 D C 0.635 176.939 176.300 0.007 0.000 1.213 161 D CA 0.250 54.249 54.000 -0.003 0.000 0.827 161 D CB -0.934 39.868 40.800 0.003 0.000 1.006 161 D HN 0.306 nan 8.370 nan 0.000 0.490 162 G N -0.306 108.493 108.800 -0.002 0.000 2.594 162 G HA2 0.455 4.415 3.960 -0.000 0.000 0.243 162 G HA3 0.455 4.415 3.960 -0.000 0.000 0.243 162 G C -0.194 174.748 174.900 0.069 0.000 1.229 162 G CA -0.174 44.940 45.100 0.023 0.000 0.843 162 G HN 0.160 nan 8.290 nan 0.000 0.578 166 L N 5.641 126.851 121.223 -0.021 0.000 2.280 166 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 166 L C -0.795 176.142 176.870 0.112 0.000 1.023 166 L CA 0.062 54.885 54.840 -0.028 0.000 0.819 166 L CB 1.094 43.043 42.059 -0.184 0.000 1.212 166 L HN 0.709 nan 8.230 nan 0.000 0.420 167 H N 3.455 122.506 119.070 -0.030 0.000 2.587 167 H HA 0.634 5.190 4.556 -0.000 0.000 0.325 167 H C -1.124 174.206 175.328 0.003 0.000 1.012 167 H CA -0.296 55.756 56.048 0.006 0.000 1.213 167 H CB 1.095 30.838 29.762 -0.031 0.000 1.431 167 H HN 0.711 nan 8.280 nan 0.000 0.492 168 T N 4.755 119.472 114.554 0.271 0.000 2.868 168 T HA 0.322 4.672 4.350 -0.000 0.000 0.306 168 T C -0.570 174.287 174.700 0.261 0.000 1.224 168 T CA -0.700 61.539 62.100 0.231 0.000 1.012 168 T CB 1.070 69.952 68.868 0.024 0.000 1.221 168 T HN 0.520 nan 8.240 nan 0.000 0.499 169 I N 3.512 124.249 120.570 0.279 0.000 2.575 169 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 169 I C 0.854 177.111 176.117 0.234 0.000 1.085 169 I CA -0.091 61.394 61.300 0.310 0.000 1.403 169 I CB 1.401 39.580 38.000 0.297 0.000 1.409 169 I HN 0.791 nan 8.210 nan 0.000 0.557 170 T N 1.722 116.410 114.554 0.224 0.000 2.906 170 T HA 0.847 5.197 4.350 -0.000 0.000 0.295 170 T C -0.410 174.375 174.700 0.142 0.000 1.075 170 T CA -0.841 61.370 62.100 0.186 0.000 1.005 170 T CB 2.046 71.035 68.868 0.202 0.000 1.136 170 T HN 0.822 nan 8.240 nan 0.000 0.498 171 G N 0.581 109.451 108.800 0.116 0.000 2.690 171 G HA2 0.638 4.598 3.960 -0.000 0.000 0.291 171 G HA3 0.638 4.598 3.960 -0.000 0.000 0.291 171 G C -1.317 173.585 174.900 0.005 0.000 1.403 171 G CA -1.172 43.994 45.100 0.111 0.000 0.864 171 G HN 0.881 nan 8.290 nan 0.000 0.480 172 L N 0.572 121.801 121.223 0.010 0.000 2.439 172 L HA 0.422 4.762 4.340 -0.000 0.000 0.259 172 L C 0.025 176.884 176.870 -0.019 0.000 1.129 172 L CA -1.152 53.623 54.840 -0.109 0.000 0.803 172 L CB 0.992 42.963 42.059 -0.146 0.000 1.161 172 L HN 0.422 nan 8.230 nan 0.000 0.462 173 H N 1.067 120.219 119.070 0.137 0.000 2.620 173 H HA 0.133 4.689 4.556 -0.000 0.000 0.313 173 H C -1.739 173.680 175.328 0.152 0.000 1.075 173 H CA -1.956 54.180 56.048 0.147 0.000 1.397 173 H CB 1.255 31.077 29.762 0.099 0.000 1.446 173 H HN 0.314 nan 8.280 nan 0.000 0.493 174 P HA -0.210 nan 4.420 nan 0.000 0.216 174 P C 1.665 179.094 177.300 0.215 0.000 1.154 174 P CA 1.732 65.007 63.100 0.290 0.000 0.865 174 P CB 0.418 32.270 31.700 0.254 0.000 0.789 175 K N -0.122 120.402 120.400 0.206 0.000 2.097 175 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 175 K C 1.963 178.659 176.600 0.160 0.000 1.049 175 K CA 1.217 57.619 56.287 0.191 0.000 0.933 175 K CB -0.197 32.387 32.500 0.140 0.000 0.717 175 K HN 0.028 nan 8.250 nan 0.000 0.442 176 E N 0.736 121.025 120.200 0.148 0.000 2.077 176 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 176 E C 2.081 178.698 176.600 0.027 0.000 0.989 176 E CA 1.286 57.745 56.400 0.097 0.000 0.800 176 E CB -0.162 29.625 29.700 0.146 0.000 0.746 176 E HN 0.455 nan 8.360 nan 0.000 0.452 177 I N 0.566 121.130 120.570 -0.011 0.000 2.315 177 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 177 I C 2.597 178.697 176.117 -0.029 0.000 1.117 177 I CA 1.165 62.389 61.300 -0.126 0.000 1.404 177 I CB -0.379 37.407 38.000 -0.357 0.000 1.071 177 I HN 0.106 nan 8.210 nan 0.000 0.419 178 H N 1.344 120.381 119.070 -0.055 0.000 2.395 178 H HA -0.098 4.457 4.556 -0.000 0.000 0.299 178 H C 2.003 177.312 175.328 -0.032 0.000 1.070 178 H CA 1.627 57.642 56.048 -0.055 0.000 1.356 178 H CB 0.041 29.785 29.762 -0.030 0.000 1.401 178 H HN 0.293 nan 8.280 nan 0.000 0.524 179 E N 0.136 120.258 120.200 -0.130 0.000 2.150 179 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 179 E C 1.965 178.482 176.600 -0.138 0.000 0.985 179 E CA 0.585 56.882 56.400 -0.171 0.000 0.814 179 E CB 0.050 29.719 29.700 -0.051 0.000 0.752 179 E HN 0.475 nan 8.360 nan 0.000 0.466 180 R N -0.484 119.961 120.500 -0.092 0.000 2.323 180 R HA 0.013 4.353 4.340 -0.000 0.000 0.198 180 R C 1.238 177.495 176.300 -0.072 0.000 0.988 180 R CA 0.538 56.598 56.100 -0.067 0.000 1.041 180 R CB 0.297 30.569 30.300 -0.047 0.000 0.926 180 R HN 0.276 nan 8.270 nan 0.000 0.476 181 G N 0.816 109.551 108.800 -0.109 0.000 2.176 181 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 181 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 181 G C 0.163 175.043 174.900 -0.034 0.000 0.979 181 G CA -0.240 44.808 45.100 -0.086 0.000 0.641 181 G HN 0.165 nan 8.290 nan 0.000 0.530 182 L N 2.472 123.686 121.223 -0.015 0.000 2.417 182 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 182 L C -0.675 176.234 176.870 0.065 0.000 1.158 182 L CA -1.713 53.151 54.840 0.039 0.000 0.819 182 L CB 0.474 42.571 42.059 0.063 0.000 1.112 182 L HN 0.091 nan 8.230 nan 0.000 0.458 186 F N 2.795 122.830 119.950 0.141 0.000 2.163 186 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 186 F C 2.887 178.772 175.800 0.141 0.000 1.094 186 F CA 1.175 59.233 58.000 0.098 0.000 1.290 186 F CB -0.451 38.575 39.000 0.043 0.000 1.017 186 F HN 0.252 nan 8.300 nan 0.000 0.483 187 T N 0.747 115.517 114.554 0.360 0.000 2.759 187 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 187 T C 1.559 176.479 174.700 0.366 0.000 1.042 187 T CA 1.242 63.509 62.100 0.279 0.000 1.140 187 T CB -0.572 68.413 68.868 0.194 0.000 0.864 187 T HN 0.180 nan 8.240 nan 0.000 0.455 188 F N 2.342 122.443 119.950 0.252 0.000 2.146 188 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 188 F C 2.433 178.433 175.800 0.333 0.000 1.096 188 F CA 0.550 58.736 58.000 0.311 0.000 1.275 188 F CB -0.989 38.209 39.000 0.331 0.000 1.008 188 F HN 0.146 nan 8.300 nan 0.000 0.480 189 A N 0.622 123.537 122.820 0.158 0.000 1.877 189 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 189 A C 2.450 180.039 177.584 0.007 0.000 1.186 189 A CA 1.802 53.829 52.037 -0.016 0.000 0.620 189 A CB -0.911 18.140 19.000 0.085 0.000 0.822 189 A HN 0.446 nan 8.150 nan 0.000 0.443 190 R N -1.739 118.827 120.500 0.110 0.000 2.120 190 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 190 R C 1.888 178.284 176.300 0.160 0.000 1.123 190 R CA 1.596 57.758 56.100 0.104 0.000 0.975 190 R CB -0.388 29.984 30.300 0.121 0.000 0.866 190 R HN 0.539 nan 8.270 nan 0.000 0.446 191 F N 1.149 121.138 119.950 0.065 0.000 2.084 191 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 191 F C 1.614 177.453 175.800 0.064 0.000 1.111 191 F CA 1.446 59.518 58.000 0.121 0.000 1.224 191 F CB -0.418 38.685 39.000 0.173 0.000 0.991 191 F HN -0.053 nan 8.300 nan 0.000 0.471 192 L N 0.541 121.567 121.223 -0.329 0.000 2.127 192 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 192 L C 2.691 179.371 176.870 -0.318 0.000 1.089 192 L CA 1.517 56.070 54.840 -0.479 0.000 0.757 192 L CB -1.013 40.792 42.059 -0.423 0.000 0.899 192 L HN 0.163 nan 8.230 nan 0.000 0.434 193 K N 0.984 121.281 120.400 -0.172 0.000 1.985 193 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 193 K C 2.258 178.806 176.600 -0.087 0.000 1.047 193 K CA 1.919 58.144 56.287 -0.104 0.000 0.932 193 K CB -0.562 31.917 32.500 -0.035 0.000 0.716 193 K HN 0.157 nan 8.250 nan 0.000 0.439 194 F N 2.456 122.312 119.950 -0.157 0.000 2.065 194 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 194 F C 2.062 177.744 175.800 -0.197 0.000 1.112 194 F CA 1.494 59.412 58.000 -0.136 0.000 1.212 194 F CB -0.487 38.470 39.000 -0.072 0.000 0.975 194 F HN -0.029 nan 8.300 nan 0.000 0.476 195 I N 0.385 120.558 120.570 -0.662 0.000 2.208 195 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 195 I C 2.480 178.303 176.117 -0.491 0.000 1.097 195 I CA 1.322 62.187 61.300 -0.725 0.000 1.363 195 I CB -1.739 35.938 38.000 -0.538 0.000 1.051 195 I HN 0.105 nan 8.210 nan 0.000 0.413 196 V N 0.880 120.583 119.914 -0.350 0.000 2.809 196 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 196 V C 2.427 178.391 176.094 -0.216 0.000 1.080 196 V CA 1.960 64.119 62.300 -0.235 0.000 1.102 196 V CB -1.013 30.687 31.823 -0.204 0.000 0.705 196 V HN 0.612 nan 8.190 nan 0.000 0.475 197 T N -2.926 111.477 114.554 -0.251 0.000 3.042 197 T HA 0.084 4.434 4.350 -0.000 0.000 0.245 197 T C 1.469 176.036 174.700 -0.222 0.000 1.029 197 T CA 0.497 62.487 62.100 -0.184 0.000 1.120 197 T CB 0.063 68.863 68.868 -0.112 0.000 0.917 197 T HN 0.499 nan 8.240 nan 0.000 0.467 198 E N 0.176 120.147 120.200 -0.382 0.000 2.431 198 E HA 0.251 4.601 4.350 -0.000 0.000 0.200 198 E C 1.276 177.558 176.600 -0.529 0.000 0.995 198 E CA 0.004 56.176 56.400 -0.381 0.000 0.915 198 E CB 0.470 29.992 29.700 -0.295 0.000 0.930 198 E HN 0.404 nan 8.360 nan 0.000 0.496 199 I N -0.696 119.431 120.570 -0.739 0.000 3.366 199 I HA 0.089 4.259 4.170 -0.000 0.000 0.267 199 I C 0.402 175.933 176.117 -0.976 0.000 1.149 199 I CA 0.699 61.409 61.300 -0.983 0.000 1.436 199 I CB -0.096 37.040 38.000 -1.440 0.000 1.379 199 I HN -0.074 nan 8.210 nan 0.000 0.460 200 F N 2.968 122.670 119.950 -0.414 0.000 2.449 200 F HA 0.432 4.958 4.527 -0.000 0.000 0.344 200 F C -2.385 173.308 175.800 -0.177 0.000 1.180 200 F CA -2.048 55.787 58.000 -0.275 0.000 1.209 200 F CB 0.360 39.144 39.000 -0.359 0.000 1.440 200 F HN -0.198 nan 8.300 nan 0.000 0.526 201 P HA 0.075 nan 4.420 nan 0.000 0.262 201 P C 0.962 178.270 177.300 0.012 0.000 1.182 201 P CA 1.301 64.391 63.100 -0.016 0.000 0.761 201 P CB 0.707 32.406 31.700 -0.000 0.000 0.795 202 G N 2.088 110.853 108.800 -0.058 0.000 2.205 202 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.261 202 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.261 202 G C 0.676 175.502 174.900 -0.123 0.000 0.980 202 G CA -0.154 44.880 45.100 -0.111 0.000 0.632 202 G HN 0.891 nan 8.290 nan 0.000 0.533 203 G N -0.561 108.177 108.800 -0.102 0.000 2.554 203 G HA2 0.474 4.434 3.960 -0.000 0.000 0.238 203 G HA3 0.474 4.434 3.960 -0.000 0.000 0.238 203 G C -0.018 174.754 174.900 -0.212 0.000 1.259 203 G CA 0.140 45.123 45.100 -0.196 0.000 0.843 203 G HN 0.452 nan 8.290 nan 0.000 0.582 204 R N 0.665 121.037 120.500 -0.213 0.000 2.515 204 R HA 0.245 4.585 4.340 -0.000 0.000 0.278 204 R C -1.752 174.522 176.300 -0.044 0.000 1.107 204 R CA -0.942 55.036 56.100 -0.202 0.000 0.945 204 R CB 1.669 31.767 30.300 -0.336 0.000 1.219 204 R HN 0.429 nan 8.270 nan 0.000 0.434 205 L N 6.187 127.421 121.223 0.019 0.000 2.276 205 L HA 0.583 4.922 4.340 -0.000 0.000 0.286 205 L C -2.087 175.010 176.870 0.378 0.000 1.061 205 L CA -1.577 53.356 54.840 0.156 0.000 0.807 205 L CB 1.219 43.334 42.059 0.094 0.000 1.177 205 L HN 0.465 nan 8.230 nan 0.000 0.429 206 P HA 0.351 nan 4.420 nan 0.000 0.285 206 P C -1.340 176.101 177.300 0.235 0.000 1.269 206 P CA -0.580 62.784 63.100 0.439 0.000 0.844 206 P CB 1.599 33.608 31.700 0.515 0.000 1.094 207 S N 0.463 116.261 115.700 0.163 0.000 2.687 207 S HA 0.338 4.808 4.470 -0.000 0.000 0.283 207 S C 1.502 176.164 174.600 0.104 0.000 1.170 207 S CA -0.773 57.470 58.200 0.072 0.000 1.008 207 S CB 0.401 63.600 63.200 -0.000 0.000 1.026 207 S HN 0.346 nan 8.310 nan 0.000 0.541 208 I N 0.768 121.412 120.570 0.123 0.000 2.208 208 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 208 I C -1.504 174.686 176.117 0.121 0.000 1.097 208 I CA 0.545 61.964 61.300 0.199 0.000 1.363 208 I CB -1.425 36.692 38.000 0.194 0.000 1.051 208 I HN 0.441 nan 8.210 nan 0.000 0.413 212 Q N 0.729 120.390 119.800 -0.231 0.000 2.135 212 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 212 Q C 2.027 177.931 176.000 -0.160 0.000 0.981 212 Q CA 2.300 58.026 55.803 -0.128 0.000 0.856 212 Q CB 0.047 28.788 28.738 0.005 0.000 0.902 212 Q HN 0.753 nan 8.270 nan 0.000 0.425 213 E N 0.459 120.574 120.200 -0.142 0.000 2.028 213 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 213 E C 2.047 178.527 176.600 -0.200 0.000 0.988 213 E CA 1.464 57.793 56.400 -0.120 0.000 0.799 213 E CB -0.529 29.136 29.700 -0.057 0.000 0.755 213 E HN 0.281 nan 8.360 nan 0.000 0.447 214 C N 0.553 119.677 119.300 -0.294 0.000 2.425 214 C HA 0.088 4.548 4.460 -0.000 0.000 0.277 214 C C 2.762 177.280 174.990 -0.787 0.000 1.280 214 C CA 0.895 59.660 59.018 -0.420 0.000 1.744 214 C CB -1.261 26.283 27.740 -0.327 0.000 1.989 214 C HN 0.606 nan 8.230 nan 0.000 0.491 215 A N -0.279 121.917 122.820 -1.041 0.000 1.872 215 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 215 A C 2.336 179.832 177.584 -0.146 0.000 1.187 215 A CA 2.055 53.669 52.037 -0.705 0.000 0.614 215 A CB -1.048 17.675 19.000 -0.462 0.000 0.826 215 A HN 0.490 nan 8.150 nan 0.000 0.442 216 S N -0.241 115.368 115.700 -0.150 0.000 2.382 216 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 216 S C 2.071 176.617 174.600 -0.090 0.000 1.027 216 S CA 1.487 59.647 58.200 -0.066 0.000 0.991 216 S CB -0.449 62.716 63.200 -0.059 0.000 0.823 216 S HN 0.815 nan 8.310 nan 0.000 0.469 217 A N 1.220 123.968 122.820 -0.119 0.000 2.121 217 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 217 A C 1.666 179.177 177.584 -0.121 0.000 1.154 217 A CA 1.049 53.026 52.037 -0.100 0.000 0.679 217 A CB -0.328 18.623 19.000 -0.081 0.000 0.795 217 A HN 0.644 nan 8.150 nan 0.000 0.458 218 N N -1.168 117.446 118.700 -0.143 0.000 2.238 218 N HA 0.216 4.956 4.740 -0.000 0.000 0.222 218 N C 0.943 176.132 175.510 -0.535 0.000 1.133 218 N CA 0.816 53.733 53.050 -0.222 0.000 0.854 218 N CB 0.910 39.375 38.487 -0.036 0.000 1.041 218 N HN 0.559 nan 8.380 nan 0.000 0.510 219 G N 0.686 109.259 108.800 -0.379 0.000 2.194 219 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 219 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 219 G C -0.021 174.779 174.900 -0.167 0.000 0.987 219 G CA -0.429 44.421 45.100 -0.417 0.000 0.635 219 G HN 0.274 nan 8.290 nan 0.000 0.520 220 F N 1.458 121.441 119.950 0.055 0.000 2.375 220 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 220 F C 0.927 176.746 175.800 0.032 0.000 1.104 220 F CA 0.007 58.066 58.000 0.098 0.000 1.149 220 F CB 1.651 40.717 39.000 0.110 0.000 1.190 220 F HN -0.088 nan 8.300 nan 0.000 0.533 221 T N 2.988 117.712 114.554 0.283 0.000 2.788 221 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 221 T C -0.378 174.400 174.700 0.131 0.000 1.009 221 T CA -0.556 61.633 62.100 0.149 0.000 0.949 221 T CB 0.788 69.720 68.868 0.106 0.000 0.946 221 T HN 0.212 nan 8.240 nan 0.000 0.453 222 V N 5.299 125.273 119.914 0.100 0.000 2.341 222 V HA 0.074 4.194 4.120 -0.000 0.000 0.248 222 V C 1.941 178.069 176.094 0.057 0.000 1.107 222 V CA 0.092 62.446 62.300 0.089 0.000 1.069 222 V CB -0.421 31.474 31.823 0.120 0.000 1.177 222 V HN 1.101 nan 8.190 nan 0.000 0.492 223 T N 1.839 116.418 114.554 0.042 0.000 3.055 223 T HA 0.037 4.387 4.350 -0.000 0.000 0.265 223 T C 0.769 175.465 174.700 -0.007 0.000 1.111 223 T CA 0.374 62.486 62.100 0.019 0.000 1.118 223 T CB 0.280 69.159 68.868 0.018 0.000 0.909 223 T HN 0.530 nan 8.240 nan 0.000 0.501 224 R N -0.228 120.259 120.500 -0.022 0.000 2.579 224 R HA 0.526 4.866 4.340 -0.000 0.000 0.260 224 R C -2.510 173.704 176.300 -0.143 0.000 1.103 224 R CA -0.593 55.465 56.100 -0.071 0.000 0.942 224 R CB 2.108 32.363 30.300 -0.076 0.000 1.251 224 R HN 0.087 nan 8.270 nan 0.000 0.450 225 V N 4.180 123.966 119.914 -0.213 0.000 2.409 225 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 225 V C -0.613 175.279 176.094 -0.336 0.000 1.017 225 V CA -0.618 61.425 62.300 -0.429 0.000 0.841 225 V CB 1.415 32.969 31.823 -0.448 0.000 1.003 225 V HN 0.703 nan 8.190 nan 0.000 0.426 226 Q N 2.987 122.571 119.800 -0.359 0.000 2.333 226 Q HA 0.566 4.906 4.340 -0.000 0.000 0.265 226 Q C -0.454 175.383 176.000 -0.273 0.000 0.989 226 Q CA -0.206 55.440 55.803 -0.261 0.000 0.842 226 Q CB 1.842 30.436 28.738 -0.239 0.000 1.262 226 Q HN 0.734 nan 8.270 nan 0.000 0.451 227 S N 4.162 119.758 115.700 -0.174 0.000 2.525 227 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 227 S C 0.188 174.769 174.600 -0.033 0.000 1.234 227 S CA -0.523 57.612 58.200 -0.108 0.000 1.058 227 S CB 0.443 63.619 63.200 -0.041 0.000 0.983 227 S HN 0.784 nan 8.310 nan 0.000 0.495 228 L N 4.657 125.876 121.223 -0.007 0.000 3.168 228 L HA 0.259 4.599 4.340 -0.000 0.000 0.277 228 L C 2.017 179.005 176.870 0.195 0.000 1.245 228 L CA -0.114 54.807 54.840 0.134 0.000 1.035 228 L CB -0.176 41.850 42.059 -0.055 0.000 1.399 228 L HN 0.788 nan 8.230 nan 0.000 0.580 229 Q N 1.801 121.695 119.800 0.156 0.000 2.065 229 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 229 Q C -0.690 175.374 176.000 0.107 0.000 1.012 229 Q CA 2.639 58.556 55.803 0.189 0.000 0.876 229 Q CB -0.540 28.311 28.738 0.189 0.000 0.954 229 Q HN 0.303 nan 8.270 nan 0.000 0.413 230 P HA -0.174 nan 4.420 nan 0.000 0.215 230 P C 0.571 177.789 177.300 -0.137 0.000 1.153 230 P CA 1.462 64.505 63.100 -0.096 0.000 0.853 230 P CB -0.223 31.351 31.700 -0.210 0.000 0.788 231 H N -2.756 116.339 119.070 0.042 0.000 2.456 231 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 231 H C 1.756 177.089 175.328 0.007 0.000 1.079 231 H CA 1.124 57.236 56.048 0.107 0.000 1.322 231 H CB -0.610 29.270 29.762 0.197 0.000 1.388 231 H HN 0.196 nan 8.280 nan 0.000 0.538 232 Y N 1.199 121.403 120.300 -0.160 0.000 2.263 232 Y HA -0.005 4.544 4.550 -0.000 0.000 0.292 232 Y C 2.661 178.302 175.900 -0.430 0.000 1.130 232 Y CA 0.487 58.298 58.100 -0.482 0.000 1.179 232 Y CB -0.436 37.280 38.460 -1.239 0.000 0.998 232 Y HN 0.141 nan 8.280 nan 0.000 0.532 233 A N -0.201 122.560 122.820 -0.097 0.000 1.902 233 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 233 A C 2.346 179.898 177.584 -0.053 0.000 1.181 233 A CA 1.921 53.943 52.037 -0.025 0.000 0.623 233 A CB -0.594 18.408 19.000 0.002 0.000 0.818 233 A HN 0.409 nan 8.150 nan 0.000 0.443 234 K N -0.962 119.380 120.400 -0.098 0.000 2.001 234 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 234 K C 2.100 178.642 176.600 -0.095 0.000 1.048 234 K CA 1.777 57.961 56.287 -0.173 0.000 0.932 234 K CB -0.362 31.879 32.500 -0.433 0.000 0.715 234 K HN 0.447 nan 8.250 nan 0.000 0.437 235 T N 2.129 116.662 114.554 -0.035 0.000 2.665 235 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 235 T C 1.817 176.219 174.700 -0.497 0.000 1.035 235 T CA 1.624 63.563 62.100 -0.268 0.000 1.151 235 T CB -0.238 68.346 68.868 -0.473 0.000 0.862 235 T HN 0.161 nan 8.240 nan 0.000 0.438 236 L N 0.745 121.828 121.223 -0.232 0.000 2.083 236 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 236 L C 2.502 179.405 176.870 0.056 0.000 1.083 236 L CA 1.091 55.917 54.840 -0.022 0.000 0.752 236 L CB -0.555 41.552 42.059 0.080 0.000 0.899 236 L HN 0.141 nan 8.230 nan 0.000 0.433 237 D N 0.096 120.500 120.400 0.006 0.000 2.144 237 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 237 D C 2.365 178.706 176.300 0.068 0.000 0.984 237 D CA 1.215 55.230 54.000 0.026 0.000 0.834 237 D CB -0.086 40.704 40.800 -0.018 0.000 0.955 237 D HN 0.288 nan 8.370 nan 0.000 0.465 238 L N -0.715 120.544 121.223 0.060 0.000 2.109 238 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 238 L C 2.419 179.471 176.870 0.303 0.000 1.086 238 L CA 0.517 55.438 54.840 0.137 0.000 0.760 238 L CB -0.287 41.848 42.059 0.126 0.000 0.910 238 L HN 0.104 nan 8.230 nan 0.000 0.437 239 W N 0.110 121.526 121.300 0.194 0.000 2.381 239 W HA -0.119 4.541 4.660 -0.000 0.000 0.301 239 W C 3.038 179.623 176.519 0.110 0.000 1.205 239 W CA 1.130 58.626 57.345 0.250 0.000 1.285 239 W CB -1.209 28.450 29.460 0.332 0.000 1.133 239 W HN 0.148 nan 8.180 nan 0.000 0.521 240 S N 0.366 116.230 115.700 0.273 0.000 2.359 240 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 240 S C 2.092 176.766 174.600 0.123 0.000 1.035 240 S CA 2.185 60.459 58.200 0.123 0.000 1.018 240 S CB -0.558 62.691 63.200 0.082 0.000 0.876 240 S HN 0.077 nan 8.310 nan 0.000 0.448 241 A N 1.379 124.279 122.820 0.133 0.000 1.902 241 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 241 A C 2.488 180.149 177.584 0.129 0.000 1.181 241 A CA 2.018 54.123 52.037 0.113 0.000 0.623 241 A CB -1.433 17.625 19.000 0.096 0.000 0.818 241 A HN 0.804 nan 8.150 nan 0.000 0.443 242 A N -0.507 122.414 122.820 0.169 0.000 1.855 242 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 242 A C 2.131 179.804 177.584 0.149 0.000 1.191 242 A CA 1.697 53.829 52.037 0.158 0.000 0.613 242 A CB -0.728 18.392 19.000 0.201 0.000 0.829 242 A HN 0.729 nan 8.150 nan 0.000 0.442 243 L N 0.023 121.352 121.223 0.176 0.000 2.012 243 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 243 L C 2.513 179.526 176.870 0.240 0.000 1.073 243 L CA 2.780 57.714 54.840 0.156 0.000 0.748 243 L CB -0.900 41.183 42.059 0.040 0.000 0.891 243 L HN 0.626 nan 8.230 nan 0.000 0.431 244 Q N -0.886 119.045 119.800 0.218 0.000 2.096 244 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 244 Q C 2.058 178.159 176.000 0.168 0.000 0.982 244 Q CA 1.898 57.861 55.803 0.267 0.000 0.850 244 Q CB -0.253 28.592 28.738 0.178 0.000 0.901 244 Q HN 0.657 nan 8.270 nan 0.000 0.422 245 A N 0.253 123.142 122.820 0.115 0.000 2.121 245 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 245 A C 1.073 178.684 177.584 0.045 0.000 1.154 245 A CA 1.272 53.350 52.037 0.068 0.000 0.679 245 A CB -0.298 18.738 19.000 0.060 0.000 0.795 245 A HN 0.526 nan 8.150 nan 0.000 0.458 246 N N -1.095 117.642 118.700 0.062 0.000 2.273 246 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 246 N C 1.270 176.782 175.510 0.003 0.000 1.134 246 N CA -0.103 52.962 53.050 0.025 0.000 0.856 246 N CB 0.236 38.733 38.487 0.016 0.000 1.068 246 N HN 0.487 nan 8.380 nan 0.000 0.510 247 K N 1.029 121.402 120.400 -0.045 0.000 2.020 247 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 247 K C 2.005 178.433 176.600 -0.286 0.000 1.050 247 K CA 1.801 57.882 56.287 -0.343 0.000 0.929 247 K CB -0.272 31.949 32.500 -0.464 0.000 0.714 247 K HN 0.249 nan 8.250 nan 0.000 0.443 248 G N 0.734 109.436 108.800 -0.163 0.000 2.476 248 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 248 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 248 G C 1.458 176.316 174.900 -0.071 0.000 1.164 248 G CA 0.676 45.709 45.100 -0.111 0.000 0.768 248 G HN 0.332 nan 8.290 nan 0.000 0.560 249 Q N 0.390 120.162 119.800 -0.046 0.000 2.079 249 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 249 Q C 3.044 179.057 176.000 0.022 0.000 0.974 249 Q CA 1.342 57.135 55.803 -0.017 0.000 0.840 249 Q CB -0.773 27.952 28.738 -0.021 0.000 0.898 249 Q HN 0.442 nan 8.270 nan 0.000 0.430 250 A N 0.986 123.834 122.820 0.047 0.000 1.873 250 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 250 A C 2.177 179.855 177.584 0.156 0.000 1.193 250 A CA 1.548 53.709 52.037 0.207 0.000 0.629 250 A CB -0.775 18.433 19.000 0.346 0.000 0.826 250 A HN 0.337 nan 8.150 nan 0.000 0.447 251 I N -0.604 119.981 120.570 0.026 0.000 2.286 251 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 251 I C 3.002 179.118 176.117 -0.002 0.000 1.104 251 I CA 0.857 62.159 61.300 0.003 0.000 1.397 251 I CB -0.423 37.540 38.000 -0.061 0.000 1.072 251 I HN 0.372 nan 8.210 nan 0.000 0.417 252 A N 1.354 124.168 122.820 -0.011 0.000 1.873 252 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 252 A C 2.295 179.877 177.584 -0.003 0.000 1.193 252 A CA 1.704 53.735 52.037 -0.011 0.000 0.629 252 A CB -0.989 18.002 19.000 -0.014 0.000 0.826 252 A HN 0.377 nan 8.150 nan 0.000 0.447 253 L N -1.666 119.565 121.223 0.013 0.000 2.027 253 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 253 L C 2.594 179.452 176.870 -0.020 0.000 1.074 253 L CA 1.041 55.887 54.840 0.010 0.000 0.745 253 L CB -0.491 41.594 42.059 0.044 0.000 0.898 253 L HN 0.450 nan 8.230 nan 0.000 0.433 254 Q N -0.308 119.476 119.800 -0.027 0.000 3.082 254 Q HA 0.321 4.661 4.340 -0.000 0.000 0.213 254 Q C 0.144 176.109 176.000 -0.058 0.000 1.170 254 Q CA 0.352 56.090 55.803 -0.108 0.000 0.316 254 Q CB 0.842 29.409 28.738 -0.285 0.000 5.820 254 Q HN 0.334 nan 8.270 nan 0.000 0.315 255 S N -1.421 114.250 115.700 -0.049 0.000 2.556 255 S HA 0.333 4.802 4.470 -0.000 0.000 0.271 255 S C 0.214 174.845 174.600 0.053 0.000 1.135 255 S CA -0.673 57.524 58.200 -0.004 0.000 0.858 255 S CB 1.701 64.892 63.200 -0.015 0.000 1.114 255 S HN 0.375 nan 8.310 nan 0.000 0.468 256 E N 1.057 121.292 120.200 0.059 0.000 2.187 256 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 256 E C 1.598 178.293 176.600 0.158 0.000 1.004 256 E CA 1.657 58.120 56.400 0.107 0.000 0.813 256 E CB -0.070 29.668 29.700 0.063 0.000 0.736 256 E HN 0.848 nan 8.360 nan 0.000 0.468 257 E N 0.560 120.821 120.200 0.101 0.000 2.072 257 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 257 E C 2.066 178.742 176.600 0.126 0.000 0.985 257 E CA 1.020 57.479 56.400 0.098 0.000 0.801 257 E CB 0.220 29.955 29.700 0.057 0.000 0.750 257 E HN 0.077 nan 8.360 nan 0.000 0.452 258 V N 0.737 120.710 119.914 0.099 0.000 2.358 258 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 258 V C 2.122 178.375 176.094 0.266 0.000 1.047 258 V CA 1.975 64.338 62.300 0.104 0.000 1.035 258 V CB -0.777 30.953 31.823 -0.154 0.000 0.658 258 V HN 0.416 nan 8.190 nan 0.000 0.452 259 Y N 1.366 121.757 120.300 0.153 0.000 2.070 259 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 259 Y C 2.684 178.726 175.900 0.237 0.000 1.148 259 Y CA 2.403 60.642 58.100 0.231 0.000 1.125 259 Y CB -0.369 38.182 38.460 0.153 0.000 0.975 259 Y HN 0.348 nan 8.280 nan 0.000 0.492 260 E N 0.045 120.340 120.200 0.160 0.000 2.118 260 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 260 E C 2.497 179.128 176.600 0.052 0.000 0.992 260 E CA 1.378 57.809 56.400 0.051 0.000 0.804 260 E CB -0.267 29.518 29.700 0.143 0.000 0.741 260 E HN 0.520 nan 8.360 nan 0.000 0.458 261 R N -0.824 119.767 120.500 0.152 0.000 2.066 261 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 261 R C 0.510 176.947 176.300 0.229 0.000 1.131 261 R CA 0.796 57.021 56.100 0.207 0.000 0.955 261 R CB -0.205 30.208 30.300 0.188 0.000 0.851 261 R HN 0.071 nan 8.270 nan 0.000 0.432 265 Y N 2.567 123.026 120.300 0.264 0.000 2.109 265 Y HA -0.019 4.531 4.550 -0.000 0.000 0.285 265 Y C 1.587 177.668 175.900 0.302 0.000 1.131 265 Y CA 1.761 60.073 58.100 0.353 0.000 1.121 265 Y CB -0.572 37.947 38.460 0.098 0.000 0.987 265 Y HN 0.084 nan 8.280 nan 0.000 0.495 266 L N -0.280 120.770 121.223 -0.289 0.000 2.017 266 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 266 L C 2.721 179.584 176.870 -0.011 0.000 1.073 266 L CA 2.131 56.790 54.840 -0.301 0.000 0.745 266 L CB -1.100 40.823 42.059 -0.226 0.000 0.894 266 L HN 0.331 nan 8.230 nan 0.000 0.432 267 T N -0.617 113.953 114.554 0.026 0.000 2.821 267 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 267 T C 1.748 176.486 174.700 0.062 0.000 1.046 267 T CA 1.389 63.514 62.100 0.041 0.000 1.139 267 T CB -0.245 68.637 68.868 0.023 0.000 0.871 267 T HN 0.501 nan 8.240 nan 0.000 0.454 268 G N -0.298 108.581 108.800 0.131 0.000 2.408 268 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 268 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 268 G C 1.946 176.868 174.900 0.038 0.000 1.150 268 G CA 0.973 46.148 45.100 0.125 0.000 0.776 268 G HN 0.604 nan 8.290 nan 0.000 0.542 269 C N 0.906 120.366 119.300 0.266 0.000 2.440 269 C HA 0.248 4.708 4.460 -0.000 0.000 0.278 269 C C 3.497 178.626 174.990 0.232 0.000 1.295 269 C CA 0.576 59.770 59.018 0.293 0.000 1.738 269 C CB -0.841 27.180 27.740 0.468 0.000 1.987 269 C HN 0.560 nan 8.230 nan 0.000 0.492 270 A N 0.484 123.412 122.820 0.181 0.000 1.908 270 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 270 A C 1.293 178.928 177.584 0.085 0.000 1.181 270 A CA 1.414 53.545 52.037 0.157 0.000 0.627 270 A CB -0.332 18.712 19.000 0.074 0.000 0.818 270 A HN 0.578 nan 8.150 nan 0.000 0.445 274 R N 1.497 122.039 120.500 0.071 0.000 2.073 274 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 274 R C 2.030 178.274 176.300 -0.093 0.000 1.134 274 R CA 2.122 58.213 56.100 -0.015 0.000 0.952 274 R CB -0.596 29.674 30.300 -0.050 0.000 0.850 274 R HN 0.499 nan 8.270 nan 0.000 0.433 275 I N -2.410 118.034 120.570 -0.210 0.000 3.001 275 I HA 0.161 4.331 4.170 -0.000 0.000 0.268 275 I C 1.033 176.985 176.117 -0.275 0.000 1.267 275 I CA 1.113 62.211 61.300 -0.337 0.000 1.472 275 I CB -0.158 37.452 38.000 -0.650 0.000 1.089 275 I HN 0.314 nan 8.210 nan 0.000 0.468 276 G N 0.736 109.445 108.800 -0.151 0.000 2.141 276 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 276 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 276 G C 0.473 175.423 174.900 0.084 0.000 0.982 276 G CA 0.421 45.516 45.100 -0.008 0.000 0.662 276 G HN 0.648 nan 8.290 nan 0.000 0.527 277 Y N 0.204 120.301 120.300 -0.339 0.000 2.457 277 Y HA 0.259 4.809 4.550 -0.000 0.000 0.292 277 Y C 1.780 177.432 175.900 -0.413 0.000 1.125 277 Y CA 0.663 58.426 58.100 -0.562 0.000 1.254 277 Y CB 0.197 37.968 38.460 -1.148 0.000 1.012 277 Y HN 0.519 nan 8.280 nan 0.000 0.555 278 I N -2.440 118.022 120.570 -0.179 0.000 2.689 278 I HA 0.586 4.756 4.170 -0.000 0.000 0.299 278 I C -1.184 174.861 176.117 -0.119 0.000 1.059 278 I CA -1.048 60.128 61.300 -0.207 0.000 1.055 278 I CB 2.325 40.022 38.000 -0.506 0.000 1.243 278 I HN -0.279 nan 8.210 nan 0.000 0.425 279 D N 2.495 122.957 120.400 0.103 0.000 2.636 279 D HA 0.710 5.350 4.640 -0.000 0.000 0.275 279 D C -1.661 174.911 176.300 0.453 0.000 1.130 279 D CA -0.523 53.669 54.000 0.320 0.000 1.031 279 D CB 2.991 43.891 40.800 0.167 0.000 1.451 279 D HN 0.514 nan 8.370 nan 0.000 0.505 280 V N 1.839 121.969 119.914 0.360 0.000 2.711 280 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 280 V C -1.798 174.290 176.094 -0.010 0.000 1.097 280 V CA -0.502 61.954 62.300 0.259 0.000 0.906 280 V CB 1.532 33.585 31.823 0.382 0.000 1.015 280 V HN 0.601 nan 8.190 nan 0.000 0.427 281 N N 4.801 123.441 118.700 -0.100 0.000 2.242 281 N HA 0.482 5.222 4.740 -0.000 0.000 0.292 281 N C -1.565 173.716 175.510 -0.383 0.000 1.125 281 N CA -0.658 52.196 53.050 -0.326 0.000 0.783 281 N CB 2.789 40.970 38.487 -0.510 0.000 1.558 281 N HN 0.700 nan 8.380 nan 0.000 0.472 282 Q N 1.305 120.832 119.800 -0.454 0.000 2.314 282 Q HA 0.410 4.750 4.340 -0.000 0.000 0.259 282 Q C -1.007 174.808 176.000 -0.308 0.000 0.951 282 Q CA -0.253 55.391 55.803 -0.265 0.000 0.909 282 Q CB 1.348 29.941 28.738 -0.242 0.000 1.236 282 Q HN 0.420 nan 8.270 nan 0.000 0.444 283 F N 1.021 120.885 119.950 -0.144 0.000 2.388 283 F HA 0.231 4.758 4.527 -0.000 0.000 0.358 283 F C 0.527 176.250 175.800 -0.128 0.000 1.122 283 F CA -0.724 57.199 58.000 -0.129 0.000 1.056 283 F CB 1.579 40.496 39.000 -0.137 0.000 1.155 283 F HN 0.256 nan 8.300 nan 0.000 0.461 284 T N 3.334 117.905 114.554 0.027 0.000 2.727 284 T HA 0.169 4.519 4.350 -0.000 0.000 0.295 284 T C -0.399 174.297 174.700 -0.007 0.000 0.915 284 T CA -0.243 61.849 62.100 -0.014 0.000 1.066 284 T CB -0.230 68.621 68.868 -0.029 0.000 0.891 284 T HN 0.561 nan 8.240 nan 0.000 0.516 285 C N 4.905 124.152 119.300 -0.089 0.000 2.203 285 C HA 0.420 4.880 4.460 -0.000 0.000 0.325 285 C C 0.617 175.589 174.990 -0.030 0.000 1.156 285 C CA -1.001 57.911 59.018 -0.175 0.000 1.597 285 C CB -0.667 26.697 27.740 -0.627 0.000 2.148 285 C HN 0.755 nan 8.230 nan 0.000 0.472 286 Q N 3.206 123.102 119.800 0.161 0.000 2.267 286 Q HA 0.353 4.693 4.340 -0.000 0.000 0.255 286 Q C 0.067 176.303 176.000 0.394 0.000 0.923 286 Q CA 0.406 56.339 55.803 0.217 0.000 0.925 286 Q CB 0.623 29.436 28.738 0.124 0.000 1.195 286 Q HN 0.735 nan 8.270 nan 0.000 0.417 287 K N 0.000 120.575 120.400 0.292 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.349 56.287 0.103 0.000 0.838 287 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543