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 1pyp_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKED NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ NTKGKLRFVR NCFPHHGYIH NYGAFPQTWE DATA SEQUENCE DPNVSHPETK AVGDNNPIDV LQIGETIAYT GQVKEVKALG IMALLDEGET DATA SEQUENCE DWKVIAIDIN DPLAPKLNDI EDVEKYFPGL LRATDEWFRI YKIPDGKPEN DATA SEQUENCE QFAFSGEAKN KKYALDIIKE THNSWKQLIA GKSSDSKGID LTNVTLPDTP DATA SEQUENCE TYSKAASDAI PPASPKADAP IDKSIDKWFF I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.899 174.700 0.332 0.000 1.109 1 T CA 0.000 62.188 62.100 0.147 0.000 1.349 1 T CB 0.000 68.928 68.868 0.101 0.000 0.612 2 Y N -0.369 119.910 120.300 -0.034 0.000 1.694 2 Y HA 0.060 4.609 4.550 -0.001 0.000 0.355 2 Y C 0.155 176.024 175.900 -0.051 0.000 1.558 2 Y CA 0.325 58.404 58.100 -0.035 0.000 1.057 2 Y CB -0.745 37.712 38.460 -0.005 0.000 5.020 2 Y HN 0.289 nan 8.280 nan 0.000 0.064 3 T N 0.831 115.527 114.554 0.237 0.000 2.881 3 T HA 0.645 4.994 4.350 -0.001 0.000 0.278 3 T C -0.199 174.581 174.700 0.134 0.000 0.982 3 T CA 0.642 62.826 62.100 0.139 0.000 0.989 3 T CB 1.146 70.111 68.868 0.161 0.000 1.058 3 T HN 1.014 nan 8.240 nan 0.000 0.529 4 T N 0.330 114.970 114.554 0.144 0.000 2.865 4 T HA 0.689 5.038 4.350 -0.001 0.000 0.294 4 T C -1.019 173.775 174.700 0.157 0.000 1.119 4 T CA -1.182 61.008 62.100 0.149 0.000 1.007 4 T CB 1.290 70.245 68.868 0.145 0.000 1.225 4 T HN 0.791 nan 8.240 nan 0.000 0.515 5 R N 1.315 121.908 120.500 0.156 0.000 2.460 5 R HA 0.516 4.855 4.340 -0.001 0.000 0.303 5 R C -0.308 176.078 176.300 0.144 0.000 0.968 5 R CA -0.911 55.272 56.100 0.138 0.000 0.889 5 R CB 1.228 31.593 30.300 0.108 0.000 1.123 5 R HN 0.617 nan 8.270 nan 0.000 0.455 6 Q N 3.425 123.319 119.800 0.156 0.000 2.360 6 Q HA 0.148 4.487 4.340 -0.001 0.000 0.254 6 Q C -0.567 175.549 176.000 0.194 0.000 0.975 6 Q CA -0.602 55.331 55.803 0.217 0.000 0.912 6 Q CB 1.000 29.903 28.738 0.276 0.000 1.212 6 Q HN 0.493 nan 8.270 nan 0.000 0.452 7 I N 4.835 125.480 120.570 0.125 0.000 2.204 7 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 7 I C 0.824 177.123 176.117 0.303 0.000 1.153 7 I CA 0.125 61.503 61.300 0.131 0.000 1.546 7 I CB -0.717 37.306 38.000 0.039 0.000 1.490 7 I HN 0.748 nan 8.210 nan 0.000 0.697 8 G N 4.303 113.271 108.800 0.280 0.000 2.964 8 G HA2 0.130 4.089 3.960 -0.001 0.000 0.289 8 G HA3 0.130 4.089 3.960 -0.001 0.000 0.289 8 G C 0.506 175.593 174.900 0.313 0.000 0.276 8 G CA 0.601 45.843 45.100 0.236 0.000 1.210 8 G HN 1.222 nan 8.290 nan 0.000 0.228 9 A N 1.250 124.161 122.820 0.152 0.000 3.557 9 A HA 0.496 4.815 4.320 -0.001 0.000 0.058 9 A C 1.145 178.587 177.584 -0.235 0.000 1.302 9 A CA 1.104 53.200 52.037 0.098 0.000 1.217 9 A CB -0.865 18.392 19.000 0.428 0.000 0.891 9 A HN 1.836 nan 8.150 nan 0.000 0.421 10 K N -1.058 119.060 120.400 -0.470 0.000 3.469 10 K HA -0.137 4.182 4.320 -0.001 0.000 0.246 10 K C 0.257 176.799 176.600 -0.097 0.000 1.193 10 K CA 1.301 57.221 56.287 -0.611 0.000 0.945 10 K CB -1.616 30.614 32.500 -0.449 0.000 1.466 10 K HN 0.781 nan 8.250 nan 0.000 0.565 11 N N -1.970 116.755 118.700 0.041 0.000 2.565 11 N HA -0.140 4.599 4.740 -0.001 0.000 0.328 11 N C 1.091 176.675 175.510 0.124 0.000 0.599 11 N CA 1.466 54.586 53.050 0.117 0.000 1.240 11 N CB -0.771 37.858 38.487 0.236 0.000 1.951 11 N HN 0.112 nan 8.380 nan 0.000 1.657 12 T N 1.191 115.814 114.554 0.115 0.000 2.453 12 T HA -0.288 4.061 4.350 -0.001 0.000 0.218 12 T C 1.139 175.899 174.700 0.099 0.000 1.437 12 T CA 2.985 65.146 62.100 0.102 0.000 1.049 12 T CB -0.547 68.374 68.868 0.090 0.000 0.804 12 T HN 0.431 nan 8.240 nan 0.000 0.463 13 L N -1.216 120.071 121.223 0.106 0.000 0.970 13 L HA 0.009 4.348 4.340 -0.001 0.000 0.502 13 L C 0.829 177.754 176.870 0.091 0.000 0.795 13 L CA 0.493 55.385 54.840 0.087 0.000 1.904 13 L CB -0.369 41.730 42.059 0.068 0.000 1.304 13 L HN 0.289 nan 8.230 nan 0.000 0.394 14 E N -0.336 119.935 120.200 0.119 0.000 2.572 14 E HA 0.125 4.474 4.350 -0.001 0.000 0.220 14 E C 0.050 176.740 176.600 0.149 0.000 0.945 14 E CA -0.217 56.249 56.400 0.111 0.000 1.070 14 E CB 0.569 30.326 29.700 0.096 0.000 1.090 14 E HN 0.305 nan 8.360 nan 0.000 0.506 15 Y N 3.454 123.784 120.300 0.050 0.000 2.733 15 Y HA 0.007 4.557 4.550 -0.001 0.000 0.359 15 Y C -0.069 175.873 175.900 0.070 0.000 1.242 15 Y CA 0.072 58.206 58.100 0.057 0.000 1.715 15 Y CB -0.278 38.209 38.460 0.045 0.000 1.365 15 Y HN -0.315 nan 8.280 nan 0.000 0.488 16 K N 6.051 126.340 120.400 -0.185 0.000 2.264 16 K HA 0.387 4.706 4.320 -0.001 0.000 0.277 16 K C -1.086 175.374 176.600 -0.233 0.000 1.067 16 K CA -0.725 55.477 56.287 -0.143 0.000 0.900 16 K CB 0.613 33.176 32.500 0.105 0.000 1.124 16 K HN 0.455 nan 8.250 nan 0.000 0.469 17 V N 2.786 122.467 119.914 -0.389 0.000 2.461 17 V HA 0.269 4.388 4.120 -0.001 0.000 0.275 17 V C -0.658 175.361 176.094 -0.125 0.000 1.047 17 V CA -0.612 61.517 62.300 -0.285 0.000 0.955 17 V CB 0.034 31.672 31.823 -0.308 0.000 0.988 17 V HN 0.576 nan 8.190 nan 0.000 0.471 18 Y N 4.442 124.705 120.300 -0.061 0.000 2.333 18 Y HA 0.484 5.033 4.550 -0.002 0.000 0.324 18 Y C 0.017 175.934 175.900 0.029 0.000 1.033 18 Y CA -0.704 57.392 58.100 -0.008 0.000 1.224 18 Y CB 1.662 40.119 38.460 -0.006 0.000 1.120 18 Y HN 0.685 nan 8.280 nan 0.000 0.457 19 I N 4.377 125.015 120.570 0.114 0.000 2.575 19 I HA 0.239 4.409 4.170 -0.001 0.000 0.285 19 I C -0.429 175.774 176.117 0.143 0.000 1.085 19 I CA 0.146 61.516 61.300 0.116 0.000 1.403 19 I CB 0.875 38.920 38.000 0.075 0.000 1.409 19 I HN 0.701 nan 8.210 nan 0.000 0.557 20 E N 6.918 127.199 120.200 0.135 0.000 2.195 20 E HA 0.308 4.658 4.350 -0.001 0.000 0.271 20 E C -1.018 175.660 176.600 0.129 0.000 0.923 20 E CA -0.941 55.530 56.400 0.119 0.000 0.790 20 E CB 2.231 31.988 29.700 0.096 0.000 1.155 20 E HN 0.422 nan 8.360 nan 0.000 0.402 21 K N 3.602 124.051 120.400 0.082 0.000 2.293 21 K HA 0.137 4.456 4.320 -0.001 0.000 0.267 21 K C -0.264 176.196 176.600 -0.233 0.000 1.010 21 K CA -0.188 56.137 56.287 0.064 0.000 0.875 21 K CB 0.876 33.429 32.500 0.088 0.000 1.106 21 K HN 0.514 nan 8.250 nan 0.000 0.450 22 D N 2.828 122.719 120.400 -0.849 0.000 4.072 22 D HA -0.246 4.393 4.640 -0.001 0.000 0.146 22 D C -0.048 175.998 176.300 -0.424 0.000 0.777 22 D CA 2.548 55.853 54.000 -1.159 0.000 1.099 22 D CB -1.062 39.254 40.800 -0.806 0.000 0.497 22 D HN 0.831 nan 8.370 nan 0.000 0.483 23 G N 0.821 109.462 108.800 -0.265 0.000 3.288 23 G HA2 0.583 4.542 3.960 -0.001 0.000 0.337 23 G HA3 0.583 4.542 3.960 -0.001 0.000 0.337 23 G C -0.743 174.112 174.900 -0.073 0.000 1.142 23 G CA 0.317 45.341 45.100 -0.126 0.000 1.304 23 G HN 0.485 nan 8.290 nan 0.000 0.475 24 K N 0.870 121.242 120.400 -0.048 0.000 6.168 24 K HA -0.010 4.309 4.320 -0.001 0.000 0.774 24 K C -2.976 173.636 176.600 0.019 0.000 1.109 24 K CA -1.198 55.083 56.287 -0.009 0.000 0.933 24 K CB 0.486 32.982 32.500 -0.005 0.000 1.333 24 K HN 0.217 nan 8.250 nan 0.000 0.610 25 P HA 0.129 nan 4.420 nan 0.000 0.286 25 P C -0.597 176.764 177.300 0.102 0.000 1.278 25 P CA -0.291 62.865 63.100 0.093 0.000 0.785 25 P CB 0.581 32.343 31.700 0.104 0.000 1.269 26 V N -2.702 117.296 119.914 0.140 0.000 3.277 26 V HA 0.698 4.818 4.120 -0.001 0.000 0.313 26 V C -1.745 174.437 176.094 0.146 0.000 1.574 26 V CA 0.201 62.578 62.300 0.129 0.000 0.966 26 V CB 1.139 33.033 31.823 0.119 0.000 1.027 26 V HN 0.894 nan 8.190 nan 0.000 0.484 27 S N 0.448 116.229 115.700 0.135 0.000 2.511 27 S HA 0.730 5.199 4.470 -0.001 0.000 0.283 27 S C -0.666 174.022 174.600 0.148 0.000 1.078 27 S CA 0.178 58.459 58.200 0.135 0.000 0.994 27 S CB 0.372 63.677 63.200 0.176 0.000 1.171 27 S HN 2.197 nan 8.310 nan 0.000 0.444 28 A N 3.491 126.378 122.820 0.112 0.000 2.351 28 A HA 0.757 5.076 4.320 -0.001 0.000 0.257 28 A C 0.726 178.471 177.584 0.268 0.000 1.087 28 A CA 0.285 52.411 52.037 0.148 0.000 0.798 28 A CB -0.311 18.743 19.000 0.090 0.000 1.033 28 A HN 2.115 nan 8.150 nan 0.000 0.488 29 F N 0.179 120.177 119.950 0.080 0.000 2.571 29 F HA -0.276 4.250 4.527 -0.001 0.000 0.515 29 F C 0.632 176.726 175.800 0.491 0.000 0.532 29 F CA 2.777 60.860 58.000 0.139 0.000 1.158 29 F CB -1.356 37.683 39.000 0.064 0.000 1.848 29 F HN 0.780 nan 8.300 nan 0.000 0.266 30 H N -1.120 118.104 119.070 0.256 0.000 2.027 30 H HA 0.357 4.912 4.556 -0.001 0.000 0.209 30 H C 0.919 176.393 175.328 0.243 0.000 0.903 30 H CA 0.915 57.125 56.048 0.270 0.000 1.078 30 H CB -0.583 29.229 29.762 0.084 0.000 1.248 30 H HN 0.068 nan 8.280 nan 0.000 0.432 31 D N 1.176 121.757 120.400 0.302 0.000 2.504 31 D HA 0.117 4.756 4.640 -0.001 0.000 0.243 31 D C -0.335 176.052 176.300 0.146 0.000 1.203 31 D CA 0.365 54.479 54.000 0.190 0.000 0.847 31 D CB 0.100 40.994 40.800 0.158 0.000 0.973 31 D HN 0.129 nan 8.370 nan 0.000 0.490 32 I N 1.990 122.649 120.570 0.148 0.000 2.542 32 I HA 0.170 4.339 4.170 -0.001 0.000 0.278 32 I C -2.008 174.117 176.117 0.014 0.000 1.069 32 I CA -2.580 58.768 61.300 0.080 0.000 1.100 32 I CB 1.655 39.711 38.000 0.093 0.000 1.204 32 I HN -0.244 nan 8.210 nan 0.000 0.470 33 P HA 0.176 nan 4.420 nan 0.000 0.317 33 P C 0.592 177.800 177.300 -0.154 0.000 1.427 33 P CA 0.610 63.651 63.100 -0.099 0.000 0.820 33 P CB 1.641 33.221 31.700 -0.200 0.000 1.894 34 L N -4.205 116.893 121.223 -0.208 0.000 1.316 34 L HA 0.037 4.376 4.340 -0.001 0.000 0.075 34 L C 1.413 178.261 176.870 -0.036 0.000 1.511 34 L CA -0.095 54.613 54.840 -0.220 0.000 1.115 34 L CB -0.631 41.164 42.059 -0.441 0.000 2.255 34 L HN 0.144 nan 8.230 nan 0.000 0.443 35 Y N 1.558 121.736 120.300 -0.204 0.000 3.058 35 Y HA 0.537 5.086 4.550 -0.001 0.000 0.376 35 Y C 0.261 176.141 175.900 -0.033 0.000 1.037 35 Y CA -0.156 57.947 58.100 0.006 0.000 1.707 35 Y CB -1.102 37.294 38.460 -0.107 0.000 1.848 35 Y HN 0.102 nan 8.280 nan 0.000 0.444 36 A N 1.128 123.832 122.820 -0.193 0.000 2.318 36 A HA 0.629 4.949 4.320 -0.001 0.000 0.324 36 A C -0.459 177.051 177.584 -0.124 0.000 1.170 36 A CA -0.639 51.260 52.037 -0.230 0.000 0.810 36 A CB 0.588 19.450 19.000 -0.231 0.000 1.198 36 A HN 0.536 nan 8.150 nan 0.000 0.484 37 D N 1.279 121.606 120.400 -0.121 0.000 3.244 37 D HA -0.103 4.536 4.640 -0.001 0.000 0.195 37 D C -0.309 175.925 176.300 -0.109 0.000 1.032 37 D CA 1.215 55.153 54.000 -0.103 0.000 0.949 37 D CB -1.028 39.713 40.800 -0.099 0.000 0.805 37 D HN 1.095 nan 8.370 nan 0.000 0.398 38 K N 0.933 121.280 120.400 -0.089 0.000 3.549 38 K HA -0.239 4.081 4.320 -0.001 0.000 0.275 38 K C 0.958 177.509 176.600 -0.082 0.000 1.060 38 K CA 1.513 57.752 56.287 -0.080 0.000 0.812 38 K CB -0.963 31.485 32.500 -0.086 0.000 1.374 38 K HN 0.416 nan 8.250 nan 0.000 0.455 39 E N 0.667 120.834 120.200 -0.055 0.000 2.368 39 E HA -0.275 4.074 4.350 -0.001 0.000 0.222 39 E C 0.356 176.934 176.600 -0.037 0.000 1.099 39 E CA 2.059 58.452 56.400 -0.012 0.000 0.885 39 E CB -0.162 29.555 29.700 0.028 0.000 0.754 39 E HN 0.688 nan 8.360 nan 0.000 0.466 40 D N -0.830 119.537 120.400 -0.055 0.000 2.561 40 D HA 0.119 4.758 4.640 -0.001 0.000 0.232 40 D C 0.267 176.507 176.300 -0.100 0.000 1.198 40 D CA 0.044 54.005 54.000 -0.065 0.000 0.826 40 D CB 0.071 40.844 40.800 -0.046 0.000 0.992 40 D HN 0.251 nan 8.370 nan 0.000 0.490 41 N N -0.113 118.498 118.700 -0.148 0.000 3.192 41 N HA 0.219 4.958 4.740 -0.001 0.000 0.177 41 N C 0.263 175.569 175.510 -0.340 0.000 1.460 41 N CA -0.408 52.528 53.050 -0.190 0.000 1.146 41 N CB 1.142 39.536 38.487 -0.155 0.000 1.095 41 N HN 0.037 nan 8.380 nan 0.000 0.559 42 I N -1.859 118.443 120.570 -0.447 0.000 4.031 42 I HA 0.501 4.670 4.170 -0.001 0.000 0.263 42 I C -1.604 173.957 176.117 -0.927 0.000 1.059 42 I CA -0.459 60.288 61.300 -0.921 0.000 1.413 42 I CB 0.909 38.557 38.000 -0.587 0.000 1.218 42 I HN 0.331 nan 8.210 nan 0.000 0.398 43 F N -0.034 119.817 119.950 -0.164 0.000 2.817 43 F HA 0.531 5.057 4.527 -0.002 0.000 0.317 43 F C -1.227 174.482 175.800 -0.152 0.000 1.168 43 F CA -1.248 56.621 58.000 -0.217 0.000 0.911 43 F CB 0.379 39.162 39.000 -0.363 0.000 1.337 43 F HN 0.433 nan 8.300 nan 0.000 0.464 44 N N 1.338 120.111 118.700 0.121 0.000 2.458 44 N HA 0.726 5.465 4.740 -0.001 0.000 0.271 44 N C -0.891 174.733 175.510 0.189 0.000 1.210 44 N CA -0.677 52.437 53.050 0.106 0.000 0.978 44 N CB 1.494 39.995 38.487 0.023 0.000 1.206 44 N HN 0.931 nan 8.380 nan 0.000 0.536 45 M N -2.047 117.682 119.600 0.215 0.000 2.721 45 M HA 0.651 5.130 4.480 -0.001 0.000 0.271 45 M C -1.413 174.961 176.300 0.125 0.000 1.259 45 M CA -1.072 54.393 55.300 0.276 0.000 0.835 45 M CB 1.844 34.684 32.600 0.401 0.000 1.689 45 M HN 0.294 nan 8.290 nan 0.000 0.470 46 V N 0.574 120.542 119.914 0.090 0.000 2.881 46 V HA 0.980 5.099 4.120 -0.001 0.000 0.316 46 V C -0.716 175.404 176.094 0.043 0.000 1.070 46 V CA -0.358 61.974 62.300 0.054 0.000 0.976 46 V CB 1.505 33.358 31.823 0.050 0.000 1.038 46 V HN 1.349 nan 8.190 nan 0.000 0.446 47 V N 1.471 121.423 119.914 0.063 0.000 2.769 47 V HA 0.971 5.090 4.120 -0.001 0.000 0.312 47 V C -0.570 175.576 176.094 0.086 0.000 1.061 47 V CA -0.246 62.104 62.300 0.083 0.000 0.931 47 V CB 1.739 33.629 31.823 0.111 0.000 1.010 47 V HN 1.188 nan 8.190 nan 0.000 0.433 48 E N 5.550 125.801 120.200 0.084 0.000 3.923 48 E HA 0.508 4.857 4.350 -0.001 0.000 0.169 48 E C -0.685 175.909 176.600 -0.011 0.000 1.035 48 E CA -0.063 56.368 56.400 0.051 0.000 1.513 48 E CB 0.094 29.816 29.700 0.035 0.000 1.154 48 E HN 0.855 nan 8.360 nan 0.000 0.396 49 I N -1.532 119.025 120.570 -0.021 0.000 2.355 49 I HA 0.149 4.318 4.170 -0.001 0.000 0.225 49 I C -2.906 173.170 176.117 -0.069 0.000 1.548 49 I CA -1.587 59.602 61.300 -0.185 0.000 1.115 49 I CB 0.532 38.207 38.000 -0.543 0.000 1.643 49 I HN -0.132 nan 8.210 nan 0.000 0.422 50 P HA 0.082 nan 4.420 nan 0.000 0.269 50 P C 0.037 177.325 177.300 -0.020 0.000 1.217 50 P CA 0.161 63.263 63.100 0.002 0.000 0.783 50 P CB 0.802 32.514 31.700 0.019 0.000 0.898 51 R N 1.236 121.652 120.500 -0.139 0.000 2.811 51 R HA -0.022 4.317 4.340 -0.001 0.000 0.265 51 R C 0.079 176.256 176.300 -0.204 0.000 1.026 51 R CA 0.246 56.118 56.100 -0.381 0.000 1.142 51 R CB -0.088 29.625 30.300 -0.980 0.000 1.027 51 R HN 0.564 nan 8.270 nan 0.000 0.465 52 W N 0.593 121.840 121.300 -0.089 0.000 6.357 52 W HA -0.192 4.467 4.660 -0.001 0.000 0.428 52 W C -0.847 175.509 176.519 -0.272 0.000 1.724 52 W CA 0.661 57.848 57.345 -0.262 0.000 1.048 52 W CB -2.635 26.772 29.460 -0.088 0.000 2.943 52 W HN 0.510 nan 8.180 nan 0.000 1.407 53 T N -1.679 112.881 114.554 0.010 0.000 3.237 53 T HA 0.260 4.610 4.350 -0.001 0.000 0.319 53 T C 0.707 175.516 174.700 0.182 0.000 1.037 53 T CA -0.902 61.237 62.100 0.066 0.000 1.048 53 T CB 1.261 70.163 68.868 0.057 0.000 1.081 53 T HN 0.165 nan 8.240 nan 0.000 0.455 54 N N 0.877 119.696 118.700 0.199 0.000 2.398 54 N HA 0.156 4.895 4.740 -0.001 0.000 0.188 54 N C 0.779 176.487 175.510 0.329 0.000 1.122 54 N CA -0.109 53.135 53.050 0.324 0.000 0.866 54 N CB 0.404 39.092 38.487 0.335 0.000 0.970 54 N HN 0.741 nan 8.380 nan 0.000 0.462 55 A N 1.361 124.298 122.820 0.195 0.000 2.302 55 A HA 0.339 4.658 4.320 -0.001 0.000 0.285 55 A C 0.290 177.790 177.584 -0.140 0.000 1.105 55 A CA -0.188 51.832 52.037 -0.028 0.000 0.816 55 A CB 0.904 19.889 19.000 -0.024 0.000 1.067 55 A HN -0.013 nan 8.150 nan 0.000 0.489 56 K N 2.439 122.727 120.400 -0.187 0.000 2.613 56 K HA 0.445 4.764 4.320 -0.001 0.000 0.248 56 K C -2.026 174.488 176.600 -0.143 0.000 0.959 56 K CA -0.479 55.686 56.287 -0.203 0.000 0.855 56 K CB 0.819 33.253 32.500 -0.111 0.000 1.143 56 K HN 0.501 nan 8.250 nan 0.000 0.437 57 L N 2.584 123.735 121.223 -0.121 0.000 2.346 57 L HA 0.571 4.910 4.340 -0.001 0.000 0.274 57 L C 0.556 177.400 176.870 -0.044 0.000 1.007 57 L CA -0.651 54.151 54.840 -0.063 0.000 0.818 57 L CB 1.152 43.198 42.059 -0.021 0.000 1.284 57 L HN 0.607 nan 8.230 nan 0.000 0.424 58 E N 2.519 122.696 120.200 -0.038 0.000 2.538 58 E HA 0.676 5.025 4.350 -0.001 0.000 0.232 58 E C -0.853 175.721 176.600 -0.044 0.000 0.830 58 E CA -0.729 55.653 56.400 -0.030 0.000 0.916 58 E CB 3.135 32.819 29.700 -0.027 0.000 1.567 58 E HN 0.615 nan 8.360 nan 0.000 0.389 59 I N -1.580 118.963 120.570 -0.046 0.000 2.608 59 I HA 0.472 4.642 4.170 -0.001 0.000 0.280 59 I C -1.337 174.773 176.117 -0.012 0.000 1.186 59 I CA -0.207 61.065 61.300 -0.047 0.000 1.081 59 I CB 1.815 39.786 38.000 -0.048 0.000 1.272 59 I HN 0.308 nan 8.210 nan 0.000 0.460 60 T N 4.486 119.046 114.554 0.010 0.000 3.168 60 T HA 0.325 4.674 4.350 -0.001 0.000 0.373 60 T C -1.413 173.327 174.700 0.067 0.000 1.681 60 T CA -0.613 61.531 62.100 0.074 0.000 1.135 60 T CB 1.152 70.064 68.868 0.074 0.000 1.477 60 T HN 0.844 nan 8.240 nan 0.000 0.480 61 K N 2.628 123.083 120.400 0.092 0.000 5.422 61 K HA -0.121 4.198 4.320 -0.001 0.000 0.441 61 K C 0.035 176.668 176.600 0.056 0.000 1.132 61 K CA 0.673 57.006 56.287 0.077 0.000 1.304 61 K CB -0.566 31.979 32.500 0.075 0.000 1.710 61 K HN 0.569 nan 8.250 nan 0.000 0.405 62 E N 0.057 120.293 120.200 0.060 0.000 1.669 62 E HA -0.002 4.348 4.350 -0.001 0.000 0.205 62 E C 0.453 177.113 176.600 0.099 0.000 0.997 62 E CA 0.760 57.201 56.400 0.070 0.000 1.175 62 E CB 0.434 30.160 29.700 0.043 0.000 4.216 62 E HN 0.502 nan 8.360 nan 0.000 0.831 63 E N -1.173 119.081 120.200 0.090 0.000 2.316 63 E HA -0.056 4.293 4.350 -0.001 0.000 0.213 63 E C 0.268 176.937 176.600 0.115 0.000 0.854 63 E CA 1.332 57.800 56.400 0.113 0.000 2.215 63 E CB -1.099 28.695 29.700 0.156 0.000 3.357 63 E HN 0.051 nan 8.360 nan 0.000 0.854 64 T N 2.795 117.418 114.554 0.114 0.000 3.085 64 T HA 0.370 4.719 4.350 -0.001 0.000 0.264 64 T C -0.405 174.295 174.700 -0.000 0.000 1.019 64 T CA 0.291 62.447 62.100 0.094 0.000 0.910 64 T CB 0.211 69.177 68.868 0.163 0.000 1.059 64 T HN 0.195 nan 8.240 nan 0.000 0.542 65 L N 1.379 122.582 121.223 -0.034 0.000 0.595 65 L HA -0.162 4.177 4.340 -0.001 0.000 0.356 65 L C -0.668 176.092 176.870 -0.183 0.000 1.004 65 L CA 0.524 55.333 54.840 -0.051 0.000 1.223 65 L CB -1.846 40.241 42.059 0.046 0.000 0.049 65 L HN 0.613 nan 8.230 nan 0.000 0.097 66 N N 0.707 119.297 118.700 -0.184 0.000 2.928 66 N HA 0.618 5.357 4.740 -0.001 0.000 0.247 66 N C -2.954 172.462 175.510 -0.156 0.000 1.141 66 N CA -1.208 51.686 53.050 -0.260 0.000 0.977 66 N CB 2.272 40.427 38.487 -0.552 0.000 1.663 66 N HN 0.443 nan 8.380 nan 0.000 0.509 67 P HA 0.243 nan 4.420 nan 0.000 0.270 67 P C -0.506 176.743 177.300 -0.085 0.000 1.227 67 P CA 0.140 63.194 63.100 -0.076 0.000 0.788 67 P CB 0.953 32.627 31.700 -0.042 0.000 0.926 68 I N -1.151 119.388 120.570 -0.051 0.000 3.171 68 I HA 0.193 4.362 4.170 -0.001 0.000 0.312 68 I C 0.331 176.424 176.117 -0.040 0.000 1.402 68 I CA -0.704 60.574 61.300 -0.037 0.000 0.926 68 I CB 1.259 39.237 38.000 -0.036 0.000 1.320 68 I HN 0.180 nan 8.210 nan 0.000 0.522 69 I N 2.023 122.565 120.570 -0.046 0.000 3.282 69 I HA 0.149 4.318 4.170 -0.001 0.000 0.335 69 I C 0.253 176.315 176.117 -0.092 0.000 1.325 69 I CA -0.176 61.057 61.300 -0.111 0.000 1.156 69 I CB -0.389 37.510 38.000 -0.168 0.000 1.644 69 I HN 0.580 nan 8.210 nan 0.000 0.493 70 Q N 1.638 121.403 119.800 -0.058 0.000 2.948 70 Q HA -0.221 4.118 4.340 -0.001 0.000 0.373 70 Q C -0.148 175.831 176.000 -0.036 0.000 1.387 70 Q CA 0.821 56.603 55.803 -0.035 0.000 0.776 70 Q CB 0.345 29.068 28.738 -0.025 0.000 1.351 70 Q HN 0.520 nan 8.270 nan 0.000 0.599 71 N N -0.772 117.919 118.700 -0.015 0.000 2.761 71 N HA 0.451 5.190 4.740 -0.001 0.000 0.246 71 N C 0.097 175.607 175.510 0.001 0.000 1.512 71 N CA 0.401 53.448 53.050 -0.006 0.000 0.949 71 N CB 0.584 39.073 38.487 0.005 0.000 1.818 71 N HN 0.686 nan 8.380 nan 0.000 0.380 72 T N -0.687 113.872 114.554 0.008 0.000 5.813 72 T HA -0.066 4.283 4.350 -0.001 0.000 0.273 72 T C -0.213 174.494 174.700 0.012 0.000 2.199 72 T CA 0.118 62.223 62.100 0.008 0.000 3.766 72 T CB -0.573 68.297 68.868 0.004 0.000 0.551 72 T HN 0.313 nan 8.240 nan 0.000 0.423 73 K N 2.049 122.458 120.400 0.015 0.000 3.045 73 K HA 0.526 4.845 4.320 -0.001 0.000 0.211 73 K C 0.489 177.105 176.600 0.027 0.000 1.141 73 K CA 0.215 56.514 56.287 0.020 0.000 1.036 73 K CB 1.157 33.669 32.500 0.020 0.000 0.851 73 K HN 0.611 nan 8.250 nan 0.000 0.462 74 G N 2.946 111.761 108.800 0.026 0.000 2.274 74 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.251 74 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.251 74 G C -0.662 174.262 174.900 0.041 0.000 0.836 74 G CA 0.546 45.665 45.100 0.031 0.000 1.246 74 G HN 0.404 nan 8.290 nan 0.000 0.355 75 K N 0.285 120.710 120.400 0.042 0.000 3.189 75 K HA 0.086 4.405 4.320 -0.001 0.000 0.368 75 K C -0.412 176.213 176.600 0.042 0.000 1.185 75 K CA -1.413 54.911 56.287 0.061 0.000 0.941 75 K CB 0.155 32.703 32.500 0.080 0.000 1.325 75 K HN 0.163 nan 8.250 nan 0.000 0.411 76 L N 1.898 123.150 121.223 0.049 0.000 2.456 76 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 76 L C 0.855 177.649 176.870 -0.127 0.000 1.189 76 L CA 0.507 55.294 54.840 -0.089 0.000 0.846 76 L CB -0.050 41.902 42.059 -0.179 0.000 1.111 76 L HN 0.511 nan 8.230 nan 0.000 0.475 77 R N 2.728 123.101 120.500 -0.213 0.000 2.220 77 R HA 0.265 4.604 4.340 -0.001 0.000 0.340 77 R C -1.279 174.878 176.300 -0.238 0.000 1.076 77 R CA -0.313 55.710 56.100 -0.129 0.000 0.920 77 R CB 0.112 30.367 30.300 -0.075 0.000 1.062 77 R HN 0.240 nan 8.270 nan 0.000 0.469 78 F N 3.246 123.226 119.950 0.050 0.000 2.385 78 F HA 0.211 4.737 4.527 -0.001 0.000 0.360 78 F C 0.503 176.356 175.800 0.088 0.000 1.122 78 F CA -0.556 57.487 58.000 0.073 0.000 1.090 78 F CB 1.537 40.583 39.000 0.076 0.000 1.150 78 F HN 0.083 nan 8.300 nan 0.000 0.472 79 V N 5.589 125.680 119.914 0.296 0.000 2.655 79 V HA 0.149 4.268 4.120 -0.001 0.000 0.300 79 V C 0.796 177.066 176.094 0.294 0.000 1.044 79 V CA -0.482 61.988 62.300 0.284 0.000 1.095 79 V CB 0.422 32.515 31.823 0.451 0.000 0.952 79 V HN 0.516 nan 8.190 nan 0.000 0.485 80 R N 3.315 123.938 120.500 0.205 0.000 2.861 80 R HA 0.056 4.395 4.340 -0.001 0.000 0.268 80 R C 0.467 176.988 176.300 0.368 0.000 1.027 80 R CA 0.013 56.262 56.100 0.247 0.000 1.163 80 R CB -0.136 30.198 30.300 0.058 0.000 1.060 80 R HN 0.593 nan 8.270 nan 0.000 0.483 81 N N 0.460 119.429 118.700 0.448 0.000 2.558 81 N HA 0.070 4.810 4.740 -0.001 0.000 0.281 81 N C -0.657 175.186 175.510 0.555 0.000 1.219 81 N CA -0.156 53.160 53.050 0.443 0.000 0.942 81 N CB -0.435 38.259 38.487 0.345 0.000 1.241 81 N HN 0.393 nan 8.380 nan 0.000 0.511 82 C N 0.785 120.384 119.300 0.498 0.000 1.416 82 C HA -0.233 4.227 4.460 -0.001 0.000 0.464 82 C C 2.298 177.569 174.990 0.467 0.000 1.427 82 C CA -0.048 59.224 59.018 0.423 0.000 1.718 82 C CB -1.465 26.485 27.740 0.351 0.000 3.081 82 C HN 0.621 nan 8.230 nan 0.000 0.537 83 F N 5.591 125.493 119.950 -0.080 0.000 2.021 83 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 83 F C -0.737 174.566 175.800 -0.828 0.000 1.152 83 F CA 0.699 58.166 58.000 -0.889 0.000 1.201 83 F CB -1.245 36.643 39.000 -1.853 0.000 0.951 83 F HN 0.412 nan 8.300 nan 0.000 0.504 84 P HA 0.009 nan 4.420 nan 0.000 0.260 84 P C -0.991 175.883 177.300 -0.710 0.000 1.207 84 P CA 1.027 63.595 63.100 -0.888 0.000 0.780 84 P CB 0.168 31.157 31.700 -1.184 0.000 0.789 85 H N -0.329 118.895 119.070 0.256 0.000 2.797 85 H HA -0.151 4.404 4.556 -0.001 0.000 0.199 85 H C 0.167 175.836 175.328 0.569 0.000 1.351 85 H CA 0.352 56.585 56.048 0.308 0.000 0.959 85 H CB -1.490 28.323 29.762 0.086 0.000 1.446 85 H HN 0.677 nan 8.280 nan 0.000 0.337 86 H N 0.035 119.363 119.070 0.431 0.000 5.205 86 H HA 0.488 5.043 4.556 -0.001 0.000 0.189 86 H C 1.351 176.809 175.328 0.215 0.000 1.304 86 H CA 1.441 57.637 56.048 0.247 0.000 0.223 86 H CB -0.080 29.791 29.762 0.181 0.000 1.620 86 H HN 0.598 nan 8.280 nan 0.000 0.316 87 G N -0.553 108.191 108.800 -0.094 0.000 2.549 87 G HA2 0.087 4.046 3.960 -0.001 0.000 0.219 87 G HA3 0.087 4.046 3.960 -0.001 0.000 0.219 87 G C -0.676 174.222 174.900 -0.003 0.000 1.677 87 G CA 0.185 45.250 45.100 -0.058 0.000 0.929 87 G HN 0.341 nan 8.290 nan 0.000 0.549 88 Y N 0.985 121.188 120.300 -0.161 0.000 2.328 88 Y HA 0.551 5.100 4.550 -0.002 0.000 0.333 88 Y C -0.447 175.236 175.900 -0.362 0.000 0.958 88 Y CA -1.173 56.803 58.100 -0.206 0.000 1.167 88 Y CB 1.525 39.950 38.460 -0.059 0.000 1.151 88 Y HN 0.284 nan 8.280 nan 0.000 0.470 89 I N 5.053 125.254 120.570 -0.615 0.000 2.436 89 I HA 0.446 4.615 4.170 -0.001 0.000 0.289 89 I C -0.906 174.937 176.117 -0.457 0.000 1.010 89 I CA -0.148 60.760 61.300 -0.653 0.000 1.098 89 I CB 1.450 38.987 38.000 -0.771 0.000 1.266 89 I HN 1.100 nan 8.210 nan 0.000 0.434 90 H N 4.953 123.848 119.070 -0.292 0.000 4.159 90 H HA -0.121 4.434 4.556 -0.001 0.000 0.115 90 H C 0.978 176.325 175.328 0.031 0.000 0.625 90 H CA 0.742 56.735 56.048 -0.092 0.000 0.952 90 H CB -0.504 29.280 29.762 0.037 0.000 0.415 90 H HN 0.839 nan 8.280 nan 0.000 0.712 91 N N -1.362 117.462 118.700 0.206 0.000 3.651 91 N HA -0.222 4.517 4.740 -0.001 0.000 0.236 91 N C -0.571 175.156 175.510 0.363 0.000 0.234 91 N CA 1.592 54.749 53.050 0.179 0.000 3.447 91 N CB -0.615 37.932 38.487 0.099 0.000 1.309 91 N HN 0.364 nan 8.380 nan 0.000 0.255 92 Y N -1.203 119.157 120.300 0.100 0.000 2.601 92 Y HA 0.156 4.705 4.550 -0.001 0.000 0.150 92 Y C 0.609 176.504 175.900 -0.008 0.000 1.830 92 Y CA 0.454 58.595 58.100 0.070 0.000 1.384 92 Y CB -0.887 37.623 38.460 0.083 0.000 2.007 92 Y HN 0.671 nan 8.280 nan 0.000 0.277 93 G N 1.261 109.968 108.800 -0.156 0.000 3.054 93 G HA2 0.774 4.733 3.960 -0.001 0.000 0.201 93 G HA3 0.774 4.733 3.960 -0.001 0.000 0.201 93 G C -0.123 174.663 174.900 -0.190 0.000 1.694 93 G CA -0.320 44.693 45.100 -0.145 0.000 0.742 93 G HN 1.811 nan 8.290 nan 0.000 0.790 94 A N -1.650 121.004 122.820 -0.277 0.000 1.858 94 A HA 0.198 4.517 4.320 -0.001 0.000 0.234 94 A C -0.226 177.316 177.584 -0.071 0.000 2.857 94 A CA -0.696 51.213 52.037 -0.214 0.000 2.161 94 A CB -1.781 17.139 19.000 -0.133 0.000 0.238 94 A HN 0.944 nan 8.150 nan 0.000 0.968 95 F N 1.389 121.253 119.950 -0.144 0.000 2.141 95 F HA 0.045 4.572 4.527 -0.001 0.000 0.285 95 F C -1.131 174.588 175.800 -0.134 0.000 1.150 95 F CA 0.328 58.226 58.000 -0.170 0.000 0.759 95 F CB -0.889 37.950 39.000 -0.267 0.000 0.843 95 F HN 0.362 nan 8.300 nan 0.000 0.514 96 P HA -0.070 nan 4.420 nan 0.000 0.267 96 P C 0.200 177.483 177.300 -0.028 0.000 1.200 96 P CA 0.395 63.582 63.100 0.145 0.000 0.772 96 P CB 0.992 32.795 31.700 0.171 0.000 0.855 97 Q N -2.370 117.331 119.800 -0.166 0.000 2.545 97 Q HA -0.045 4.294 4.340 -0.001 0.000 0.163 97 Q C -0.399 174.652 176.000 -1.581 0.000 0.584 97 Q CA 0.703 55.587 55.803 -1.533 0.000 1.333 97 Q CB -1.641 26.677 28.738 -0.700 0.000 0.878 97 Q HN 0.576 nan 8.270 nan 0.000 1.123 98 T N -0.586 113.850 114.554 -0.196 0.000 2.888 98 T HA 0.698 5.047 4.350 -0.001 0.000 0.288 98 T C -1.550 173.621 174.700 0.784 0.000 1.063 98 T CA -0.370 61.903 62.100 0.288 0.000 1.010 98 T CB 1.975 70.909 68.868 0.110 0.000 1.214 98 T HN 0.248 nan 8.240 nan 0.000 0.533 99 W N 1.571 123.094 121.300 0.371 0.000 3.544 99 W HA 0.313 4.972 4.660 -0.001 0.000 0.326 99 W C -1.088 175.520 176.519 0.148 0.000 1.137 99 W CA -0.472 57.054 57.345 0.301 0.000 1.252 99 W CB 1.281 31.028 29.460 0.478 0.000 1.302 99 W HN 0.581 nan 8.180 nan 0.000 0.467 100 E N 3.472 123.592 120.200 -0.133 0.000 1.814 100 E HA 0.016 4.365 4.350 -0.001 0.000 0.264 100 E C -0.314 176.192 176.600 -0.157 0.000 1.179 100 E CA -0.280 56.053 56.400 -0.110 0.000 0.972 100 E CB 0.395 30.004 29.700 -0.152 0.000 1.077 100 E HN 0.198 nan 8.360 nan 0.000 0.417 101 D N 4.013 124.489 120.400 0.125 0.000 2.586 101 D HA -0.066 4.573 4.640 -0.001 0.000 0.234 101 D C -1.026 175.313 176.300 0.066 0.000 1.132 101 D CA -1.679 52.456 54.000 0.224 0.000 0.860 101 D CB 1.001 41.961 40.800 0.266 0.000 1.159 101 D HN 0.189 nan 8.370 nan 0.000 0.490 102 P HA -0.164 nan 4.420 nan 0.000 0.218 102 P C -0.443 176.881 177.300 0.041 0.000 1.148 102 P CA 1.052 64.157 63.100 0.007 0.000 0.822 102 P CB 0.050 31.767 31.700 0.028 0.000 0.784 103 N N -1.948 116.799 118.700 0.078 0.000 2.314 103 N HA 0.440 5.179 4.740 -0.001 0.000 0.304 103 N C 0.009 175.568 175.510 0.081 0.000 1.073 103 N CA -1.173 51.917 53.050 0.067 0.000 0.822 103 N CB 2.356 40.880 38.487 0.062 0.000 1.280 103 N HN -0.250 nan 8.380 nan 0.000 0.489 104 V N -0.616 119.341 119.914 0.071 0.000 0.433 104 V HA -0.231 3.888 4.120 -0.001 0.000 0.188 104 V C 0.108 176.264 176.094 0.104 0.000 2.883 104 V CA 0.721 63.070 62.300 0.081 0.000 3.881 104 V CB -1.859 30.018 31.823 0.090 0.000 1.129 104 V HN 1.156 nan 8.190 nan 0.000 1.190 105 S N 3.746 119.510 115.700 0.107 0.000 3.799 105 S HA -0.089 4.380 4.470 -0.001 0.000 0.454 105 S C 0.493 175.201 174.600 0.179 0.000 1.130 105 S CA 0.968 59.261 58.200 0.154 0.000 0.966 105 S CB -0.163 63.094 63.200 0.095 0.000 0.680 105 S HN 1.448 nan 8.310 nan 0.000 0.496 106 H N 4.154 123.287 119.070 0.105 0.000 2.639 106 H HA 0.386 4.941 4.556 -0.001 0.000 0.373 106 H C -2.618 172.773 175.328 0.104 0.000 1.372 106 H CA -1.663 54.442 56.048 0.096 0.000 1.448 106 H CB -0.694 29.127 29.762 0.098 0.000 1.544 106 H HN 0.482 nan 8.280 nan 0.000 0.615 107 P HA -0.010 nan 4.420 nan 0.000 0.263 107 P C -0.419 176.494 177.300 -0.646 0.000 1.195 107 P CA 0.558 63.430 63.100 -0.380 0.000 0.762 107 P CB 0.304 31.906 31.700 -0.164 0.000 0.799 108 E N -0.180 119.813 120.200 -0.346 0.000 2.769 108 E HA -0.092 4.257 4.350 -0.001 0.000 0.303 108 E C -0.477 175.934 176.600 -0.315 0.000 0.962 108 E CA 0.431 56.621 56.400 -0.349 0.000 0.940 108 E CB -2.588 26.971 29.700 -0.235 0.000 1.437 108 E HN 0.576 nan 8.360 nan 0.000 0.401 109 T N -0.580 113.858 114.554 -0.194 0.000 4.481 109 T HA 0.101 4.450 4.350 -0.001 0.000 0.211 109 T C 1.070 175.731 174.700 -0.065 0.000 0.923 109 T CA -0.208 61.842 62.100 -0.083 0.000 1.441 109 T CB 0.314 69.340 68.868 0.263 0.000 0.771 109 T HN 0.058 nan 8.240 nan 0.000 0.586 110 K N 1.394 121.726 120.400 -0.114 0.000 2.000 110 K HA -0.112 4.207 4.320 -0.001 0.000 0.218 110 K C 2.181 178.742 176.600 -0.065 0.000 1.053 110 K CA 1.606 57.845 56.287 -0.081 0.000 0.946 110 K CB -0.282 32.163 32.500 -0.092 0.000 0.723 110 K HN 0.445 nan 8.250 nan 0.000 0.446 111 A N 1.800 124.563 122.820 -0.095 0.000 2.326 111 A HA -0.058 4.261 4.320 -0.001 0.000 0.204 111 A C 1.052 178.602 177.584 -0.056 0.000 1.318 111 A CA 1.115 53.098 52.037 -0.091 0.000 0.799 111 A CB -1.573 17.343 19.000 -0.140 0.000 0.744 111 A HN 0.279 nan 8.150 nan 0.000 0.530 112 V N -3.240 116.662 119.914 -0.020 0.000 0.691 112 V HA -0.303 3.816 4.120 -0.001 0.000 0.092 112 V C 1.290 177.407 176.094 0.039 0.000 0.774 112 V CA 1.162 63.477 62.300 0.026 0.000 3.098 112 V CB -1.598 30.236 31.823 0.017 0.000 0.184 112 V HN 1.430 nan 8.190 nan 0.000 0.074 113 G N 0.264 109.080 108.800 0.026 0.000 2.788 113 G HA2 0.722 4.681 3.960 -0.001 0.000 0.293 113 G HA3 0.722 4.681 3.960 -0.001 0.000 0.293 113 G C -1.028 173.824 174.900 -0.079 0.000 1.305 113 G CA 0.171 45.273 45.100 0.003 0.000 1.005 113 G HN 1.219 nan 8.290 nan 0.000 0.496 114 D N -1.739 118.565 120.400 -0.160 0.000 2.726 114 D HA 0.253 4.893 4.640 -0.001 0.000 0.241 114 D C 0.122 176.137 176.300 -0.474 0.000 1.150 114 D CA -0.669 53.189 54.000 -0.237 0.000 1.089 114 D CB 0.825 41.500 40.800 -0.208 0.000 1.260 114 D HN 0.242 nan 8.370 nan 0.000 0.637 115 N N -0.400 118.002 118.700 -0.496 0.000 2.333 115 N HA 0.005 4.744 4.740 -0.001 0.000 0.234 115 N C 0.089 175.086 175.510 -0.855 0.000 1.035 115 N CA -0.144 52.422 53.050 -0.806 0.000 1.171 115 N CB -0.448 37.850 38.487 -0.314 0.000 1.503 115 N HN 0.426 nan 8.380 nan 0.000 0.624 116 N N 2.000 120.430 118.700 -0.449 0.000 1.892 116 N HA -0.148 4.591 4.740 -0.001 0.000 0.314 116 N C -1.935 173.261 175.510 -0.523 0.000 1.191 116 N CA -0.132 52.688 53.050 -0.384 0.000 0.826 116 N CB 0.399 38.744 38.487 -0.236 0.000 1.027 116 N HN 0.315 nan 8.380 nan 0.000 0.493 117 P HA -0.024 nan 4.420 nan 0.000 0.248 117 P C 0.214 177.347 177.300 -0.277 0.000 1.331 117 P CA 0.732 63.542 63.100 -0.485 0.000 0.699 117 P CB 0.505 31.837 31.700 -0.615 0.000 1.196 118 I N -0.673 119.772 120.570 -0.209 0.000 2.646 118 I HA 0.229 4.398 4.170 -0.001 0.000 0.299 118 I C -0.673 175.294 176.117 -0.250 0.000 1.036 118 I CA -0.897 60.300 61.300 -0.172 0.000 1.074 118 I CB 1.800 39.738 38.000 -0.103 0.000 1.258 118 I HN 0.010 nan 8.210 nan 0.000 0.430 119 D N 5.780 126.016 120.400 -0.275 0.000 2.249 119 D HA 0.419 5.058 4.640 -0.001 0.000 0.246 119 D C -0.717 175.287 176.300 -0.494 0.000 1.114 119 D CA 0.001 53.730 54.000 -0.453 0.000 0.854 119 D CB 1.898 42.442 40.800 -0.427 0.000 1.132 119 D HN -0.017 nan 8.370 nan 0.000 0.461 120 V N 2.714 122.252 119.914 -0.627 0.000 2.638 120 V HA 0.460 4.579 4.120 -0.001 0.000 0.306 120 V C -0.425 175.419 176.094 -0.416 0.000 1.052 120 V CA -0.846 61.115 62.300 -0.565 0.000 0.885 120 V CB 1.793 33.107 31.823 -0.848 0.000 0.999 120 V HN 0.324 nan 8.190 nan 0.000 0.424 121 L N 4.597 125.680 121.223 -0.233 0.000 2.372 121 L HA 0.601 4.941 4.340 -0.001 0.000 0.273 121 L C -0.323 176.546 176.870 -0.002 0.000 0.989 121 L CA -0.197 54.620 54.840 -0.039 0.000 0.841 121 L CB 1.673 43.740 42.059 0.015 0.000 1.225 121 L HN 0.636 nan 8.230 nan 0.000 0.414 122 Q N 4.903 124.718 119.800 0.024 0.000 2.316 122 Q HA 0.408 4.747 4.340 -0.001 0.000 0.264 122 Q C -0.606 175.408 176.000 0.023 0.000 0.987 122 Q CA -0.611 55.201 55.803 0.015 0.000 0.852 122 Q CB 2.636 31.385 28.738 0.018 0.000 1.287 122 Q HN 0.829 nan 8.270 nan 0.000 0.448 123 I N 1.938 122.497 120.570 -0.020 0.000 2.261 123 I HA 0.451 4.620 4.170 -0.001 0.000 0.285 123 I C -0.155 175.981 176.117 0.032 0.000 1.113 123 I CA -0.482 60.800 61.300 -0.030 0.000 1.377 123 I CB -0.209 37.712 38.000 -0.132 0.000 1.530 123 I HN 0.568 nan 8.210 nan 0.000 0.607 124 G N 2.968 111.788 108.800 0.033 0.000 2.355 124 G HA2 0.079 4.038 3.960 -0.001 0.000 0.276 124 G HA3 0.079 4.038 3.960 -0.001 0.000 0.276 124 G C 0.551 175.492 174.900 0.068 0.000 1.198 124 G CA -0.357 44.780 45.100 0.062 0.000 0.876 124 G HN 0.681 nan 8.290 nan 0.000 0.478 125 E N 1.422 121.682 120.200 0.101 0.000 2.086 125 E HA -0.150 4.199 4.350 -0.001 0.000 0.205 125 E C 1.126 177.772 176.600 0.077 0.000 1.027 125 E CA 1.203 57.661 56.400 0.098 0.000 0.830 125 E CB 0.037 29.796 29.700 0.097 0.000 0.751 125 E HN 0.455 nan 8.360 nan 0.000 0.456 126 T N 0.402 115.000 114.554 0.073 0.000 2.898 126 T HA 0.163 4.512 4.350 -0.001 0.000 0.301 126 T C 0.856 175.590 174.700 0.056 0.000 1.049 126 T CA -0.366 61.778 62.100 0.073 0.000 1.095 126 T CB 0.442 69.358 68.868 0.079 0.000 0.976 126 T HN 0.012 nan 8.240 nan 0.000 0.539 127 I N 1.336 121.942 120.570 0.060 0.000 3.393 127 I HA 0.223 4.392 4.170 -0.001 0.000 0.221 127 I C 1.215 177.359 176.117 0.046 0.000 1.310 127 I CA -0.470 60.851 61.300 0.035 0.000 0.936 127 I CB 0.056 38.092 38.000 0.061 0.000 1.610 127 I HN 0.635 nan 8.210 nan 0.000 0.896 128 A N 0.743 123.586 122.820 0.038 0.000 2.250 128 A HA 0.256 4.575 4.320 -0.001 0.000 0.283 128 A C -0.649 177.013 177.584 0.130 0.000 1.206 128 A CA 0.094 52.182 52.037 0.085 0.000 0.840 128 A CB 0.174 19.213 19.000 0.065 0.000 1.220 128 A HN 0.629 nan 8.150 nan 0.000 0.505 129 Y N -0.394 119.933 120.300 0.045 0.000 2.658 129 Y HA 0.244 4.794 4.550 -0.001 0.000 0.273 129 Y C 0.863 176.800 175.900 0.063 0.000 0.992 129 Y CA -0.194 57.938 58.100 0.054 0.000 1.105 129 Y CB -0.183 38.306 38.460 0.048 0.000 1.188 129 Y HN 0.693 nan 8.280 nan 0.000 0.616 130 T N 1.882 116.565 114.554 0.214 0.000 2.468 130 T HA -0.082 4.267 4.350 -0.001 0.000 0.471 130 T C 1.226 176.067 174.700 0.236 0.000 0.828 130 T CA 2.344 64.557 62.100 0.187 0.000 3.929 130 T CB -1.324 67.644 68.868 0.168 0.000 0.570 130 T HN 1.197 nan 8.240 nan 0.000 0.201 131 G N 2.155 111.069 108.800 0.191 0.000 2.201 131 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.212 131 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.212 131 G C -0.025 174.927 174.900 0.087 0.000 0.994 131 G CA 0.172 45.353 45.100 0.134 0.000 0.644 131 G HN 0.817 nan 8.290 nan 0.000 0.508 132 Q N 1.139 121.027 119.800 0.148 0.000 2.242 132 Q HA 0.340 4.679 4.340 -0.001 0.000 0.284 132 Q C 0.129 176.050 176.000 -0.132 0.000 1.130 132 Q CA 0.095 55.760 55.803 -0.229 0.000 0.940 132 Q CB 0.470 29.291 28.738 0.139 0.000 1.146 132 Q HN 0.279 nan 8.270 nan 0.000 0.388 133 V N 7.094 126.891 119.914 -0.195 0.000 2.299 133 V HA 0.140 4.259 4.120 -0.001 0.000 0.255 133 V C 0.101 176.131 176.094 -0.107 0.000 1.100 133 V CA -0.042 62.201 62.300 -0.094 0.000 0.938 133 V CB -0.100 31.678 31.823 -0.074 0.000 1.139 133 V HN 0.660 nan 8.190 nan 0.000 0.490 134 K N 3.549 123.922 120.400 -0.044 0.000 2.281 134 K HA 0.689 5.008 4.320 -0.001 0.000 0.242 134 K C -0.215 176.396 176.600 0.019 0.000 0.971 134 K CA -0.936 55.334 56.287 -0.028 0.000 0.834 134 K CB 2.211 34.710 32.500 -0.002 0.000 1.181 134 K HN 0.361 nan 8.250 nan 0.000 0.435 135 E N 0.846 121.050 120.200 0.006 0.000 3.570 135 E HA 0.326 4.676 4.350 -0.001 0.000 0.298 135 E C 0.017 176.654 176.600 0.061 0.000 1.489 135 E CA -0.846 55.569 56.400 0.025 0.000 1.457 135 E CB 0.240 29.930 29.700 -0.018 0.000 1.247 135 E HN 0.340 nan 8.360 nan 0.000 0.778 136 V N -0.916 119.023 119.914 0.042 0.000 2.357 136 V HA 0.007 4.126 4.120 -0.001 0.000 0.294 136 V C -1.720 174.385 176.094 0.018 0.000 1.753 136 V CA -0.724 61.609 62.300 0.055 0.000 0.776 136 V CB 1.155 33.050 31.823 0.119 0.000 1.284 136 V HN 0.689 nan 8.190 nan 0.000 0.343 137 K N 3.250 123.639 120.400 -0.018 0.000 2.123 137 K HA 0.870 5.189 4.320 -0.001 0.000 0.259 137 K C -0.080 176.532 176.600 0.021 0.000 0.960 137 K CA 0.051 56.279 56.287 -0.099 0.000 0.872 137 K CB 2.001 34.431 32.500 -0.117 0.000 1.079 137 K HN 1.068 nan 8.250 nan 0.000 0.440 138 A N 2.821 125.658 122.820 0.029 0.000 2.354 138 A HA 0.352 4.671 4.320 -0.001 0.000 0.269 138 A C 0.306 177.931 177.584 0.069 0.000 1.109 138 A CA -0.329 51.816 52.037 0.180 0.000 0.800 138 A CB 0.141 19.329 19.000 0.313 0.000 1.045 138 A HN 0.769 nan 8.150 nan 0.000 0.489 139 L N 2.147 123.409 121.223 0.065 0.000 3.277 139 L HA 0.423 4.762 4.340 -0.001 0.000 0.178 139 L C 1.510 178.404 176.870 0.040 0.000 1.384 139 L CA 0.327 55.178 54.840 0.019 0.000 1.254 139 L CB -0.436 41.608 42.059 -0.025 0.000 1.593 139 L HN 0.764 nan 8.230 nan 0.000 0.748 140 G N -0.487 108.335 108.800 0.037 0.000 2.705 140 G HA2 0.580 4.539 3.960 -0.001 0.000 0.299 140 G HA3 0.580 4.539 3.960 -0.001 0.000 0.299 140 G C -1.324 173.630 174.900 0.090 0.000 1.315 140 G CA -0.246 44.887 45.100 0.055 0.000 1.045 140 G HN 0.025 nan 8.290 nan 0.000 0.517 141 I N 0.229 120.869 120.570 0.116 0.000 2.644 141 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 141 I C -1.041 175.210 176.117 0.225 0.000 1.180 141 I CA -0.457 60.952 61.300 0.181 0.000 1.040 141 I CB 2.018 40.159 38.000 0.234 0.000 1.255 141 I HN 0.441 nan 8.210 nan 0.000 0.422 142 M N 5.124 124.873 119.600 0.248 0.000 2.456 142 M HA 0.718 5.197 4.480 -0.001 0.000 0.324 142 M C -0.654 175.797 176.300 0.252 0.000 1.124 142 M CA -0.527 54.942 55.300 0.282 0.000 0.959 142 M CB 2.280 35.068 32.600 0.314 0.000 1.692 142 M HN 0.677 nan 8.290 nan 0.000 0.444 143 A N 4.492 127.391 122.820 0.130 0.000 2.365 143 A HA 0.903 5.222 4.320 -0.001 0.000 0.318 143 A C -1.531 175.689 177.584 -0.607 0.000 1.091 143 A CA -0.757 51.046 52.037 -0.389 0.000 0.763 143 A CB 1.014 19.527 19.000 -0.812 0.000 1.248 143 A HN 0.887 nan 8.150 nan 0.000 0.442 144 L N 0.364 121.050 121.223 -0.894 0.000 2.438 144 L HA 0.657 4.996 4.340 -0.001 0.000 0.270 144 L C -1.315 175.124 176.870 -0.718 0.000 0.972 144 L CA -0.599 53.553 54.840 -1.146 0.000 0.831 144 L CB 1.564 42.678 42.059 -1.574 0.000 1.273 144 L HN 0.510 nan 8.230 nan 0.000 0.405 145 L N 3.889 124.785 121.223 -0.545 0.000 2.270 145 L HA 0.416 4.755 4.340 -0.001 0.000 0.286 145 L C -0.857 175.835 176.870 -0.297 0.000 1.059 145 L CA -0.069 54.544 54.840 -0.377 0.000 0.839 145 L CB 0.832 42.712 42.059 -0.298 0.000 1.221 145 L HN 0.774 nan 8.230 nan 0.000 0.431 146 D N 2.587 122.820 120.400 -0.278 0.000 2.646 146 D HA 0.237 4.876 4.640 -0.001 0.000 0.245 146 D C -0.348 175.866 176.300 -0.144 0.000 1.099 146 D CA -0.633 53.249 54.000 -0.196 0.000 0.849 146 D CB 1.202 41.876 40.800 -0.209 0.000 1.448 146 D HN 0.399 nan 8.370 nan 0.000 0.489 147 E N 1.587 121.727 120.200 -0.100 0.000 2.202 147 E HA -0.224 4.125 4.350 -0.001 0.000 0.169 147 E C 0.570 177.117 176.600 -0.088 0.000 1.536 147 E CA 0.979 57.333 56.400 -0.077 0.000 0.664 147 E CB -2.552 27.113 29.700 -0.059 0.000 1.064 147 E HN 1.448 nan 8.360 nan 0.000 0.327 148 G N 1.861 110.605 108.800 -0.092 0.000 2.101 148 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.247 148 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.247 148 G C -0.346 174.493 174.900 -0.102 0.000 0.740 148 G CA 0.997 46.042 45.100 -0.092 0.000 1.130 148 G HN 0.530 nan 8.290 nan 0.000 0.342 149 E N 0.353 120.472 120.200 -0.136 0.000 2.349 149 E HA 0.156 4.505 4.350 -0.001 0.000 0.290 149 E C -0.368 176.116 176.600 -0.193 0.000 0.901 149 E CA -0.552 55.761 56.400 -0.146 0.000 0.800 149 E CB 1.274 30.883 29.700 -0.150 0.000 1.303 149 E HN 0.111 nan 8.360 nan 0.000 0.397 150 T N 2.804 117.267 114.554 -0.152 0.000 2.825 150 T HA 0.064 4.414 4.350 -0.001 0.000 0.270 150 T C -0.465 174.108 174.700 -0.211 0.000 0.919 150 T CA 0.403 62.393 62.100 -0.183 0.000 1.159 150 T CB -0.236 68.634 68.868 0.004 0.000 0.889 150 T HN 0.140 nan 8.240 nan 0.000 0.565 151 D N 2.872 123.028 120.400 -0.407 0.000 2.185 151 D HA 0.542 5.181 4.640 -0.001 0.000 0.247 151 D C -0.758 175.238 176.300 -0.506 0.000 1.027 151 D CA -0.373 53.404 54.000 -0.371 0.000 0.861 151 D CB 1.019 41.548 40.800 -0.452 0.000 1.202 151 D HN 0.470 nan 8.370 nan 0.000 0.453 152 W N 1.324 122.489 121.300 -0.224 0.000 2.975 152 W HA 0.455 5.114 4.660 -0.001 0.000 0.342 152 W C -0.286 176.129 176.519 -0.174 0.000 1.168 152 W CA -0.812 56.445 57.345 -0.147 0.000 1.141 152 W CB 1.282 30.700 29.460 -0.070 0.000 1.445 152 W HN -0.128 nan 8.180 nan 0.000 0.560 153 K N 1.428 121.930 120.400 0.170 0.000 2.376 153 K HA 0.630 4.949 4.320 -0.001 0.000 0.257 153 K C -1.059 175.586 176.600 0.074 0.000 0.939 153 K CA -0.876 55.450 56.287 0.065 0.000 0.809 153 K CB 1.544 34.120 32.500 0.126 0.000 1.121 153 K HN 0.252 nan 8.250 nan 0.000 0.425 154 V N 3.946 123.836 119.914 -0.041 0.000 2.612 154 V HA 0.511 4.630 4.120 -0.001 0.000 0.301 154 V C 0.157 176.220 176.094 -0.051 0.000 1.046 154 V CA -0.898 61.374 62.300 -0.048 0.000 0.946 154 V CB 1.785 33.489 31.823 -0.199 0.000 1.003 154 V HN 0.621 nan 8.190 nan 0.000 0.459 155 I N 3.345 123.922 120.570 0.012 0.000 2.390 155 I HA 0.675 4.844 4.170 -0.001 0.000 0.283 155 I C 0.061 176.198 176.117 0.034 0.000 1.016 155 I CA -0.165 61.137 61.300 0.002 0.000 1.151 155 I CB 1.206 39.205 38.000 -0.001 0.000 1.293 155 I HN 0.776 nan 8.210 nan 0.000 0.458 156 A N 7.782 130.611 122.820 0.016 0.000 2.413 156 A HA 0.899 5.218 4.320 -0.001 0.000 0.307 156 A C -0.921 176.680 177.584 0.029 0.000 1.087 156 A CA -0.509 51.574 52.037 0.077 0.000 0.750 156 A CB 1.768 20.853 19.000 0.142 0.000 1.296 156 A HN 0.590 nan 8.150 nan 0.000 0.423 157 I N -0.132 120.460 120.570 0.037 0.000 3.095 157 I HA 0.222 4.391 4.170 -0.001 0.000 0.310 157 I C -1.095 175.046 176.117 0.040 0.000 1.196 157 I CA -0.705 60.608 61.300 0.023 0.000 0.985 157 I CB 2.443 40.442 38.000 -0.002 0.000 1.250 157 I HN 0.656 nan 8.210 nan 0.000 0.446 158 D N 3.657 124.083 120.400 0.045 0.000 2.540 158 D HA 0.195 4.834 4.640 -0.001 0.000 0.237 158 D C 1.539 177.856 176.300 0.029 0.000 1.181 158 D CA 0.308 54.333 54.000 0.042 0.000 1.119 158 D CB -0.080 40.750 40.800 0.050 0.000 1.119 158 D HN 0.308 nan 8.370 nan 0.000 0.498 159 I N 1.262 121.840 120.570 0.013 0.000 2.440 159 I HA -0.447 3.722 4.170 -0.001 0.000 0.262 159 I C 1.867 177.986 176.117 0.003 0.000 1.117 159 I CA 1.276 62.573 61.300 -0.005 0.000 1.413 159 I CB -0.432 37.550 38.000 -0.029 0.000 1.093 159 I HN 0.513 nan 8.210 nan 0.000 0.452 160 N N 0.123 118.830 118.700 0.010 0.000 2.415 160 N HA -0.069 4.670 4.740 -0.001 0.000 0.176 160 N C 0.852 176.379 175.510 0.029 0.000 1.042 160 N CA 0.061 53.119 53.050 0.014 0.000 0.902 160 N CB -0.167 38.326 38.487 0.009 0.000 0.986 160 N HN 0.481 nan 8.380 nan 0.000 0.447 161 D N 2.802 123.227 120.400 0.041 0.000 2.357 161 D HA 0.109 4.748 4.640 -0.001 0.000 0.242 161 D C -2.200 174.140 176.300 0.067 0.000 1.153 161 D CA -1.379 52.656 54.000 0.058 0.000 0.918 161 D CB 1.401 42.245 40.800 0.073 0.000 1.181 161 D HN -0.014 nan 8.370 nan 0.000 0.435 162 P HA 0.031 nan 4.420 nan 0.000 0.270 162 P C 0.456 177.830 177.300 0.124 0.000 1.227 162 P CA -0.260 62.892 63.100 0.086 0.000 0.788 162 P CB 0.499 32.246 31.700 0.080 0.000 0.926 163 L N -2.671 118.635 121.223 0.138 0.000 4.192 163 L HA -0.273 4.066 4.340 -0.001 0.000 0.403 163 L C 1.554 178.464 176.870 0.067 0.000 1.163 163 L CA 0.745 55.688 54.840 0.171 0.000 0.937 163 L CB -2.198 40.045 42.059 0.307 0.000 2.134 163 L HN 0.528 nan 8.230 nan 0.000 0.754 164 A N 0.563 123.411 122.820 0.046 0.000 1.822 164 A HA 0.086 4.405 4.320 -0.001 0.000 0.214 164 A C -0.431 177.139 177.584 -0.025 0.000 1.245 164 A CA 1.585 53.627 52.037 0.008 0.000 0.608 164 A CB -1.416 17.589 19.000 0.009 0.000 0.896 164 A HN 0.391 nan 8.150 nan 0.000 0.457 165 P HA -0.117 nan 4.420 nan 0.000 0.234 165 P C 0.499 177.770 177.300 -0.048 0.000 1.162 165 P CA 1.161 64.246 63.100 -0.025 0.000 0.759 165 P CB -0.134 31.563 31.700 -0.005 0.000 0.813 166 K N -1.007 119.344 120.400 -0.081 0.000 2.166 166 K HA 0.078 4.397 4.320 -0.001 0.000 0.201 166 K C 0.520 176.884 176.600 -0.394 0.000 1.052 166 K CA 0.450 56.596 56.287 -0.234 0.000 0.969 166 K CB 0.001 32.340 32.500 -0.268 0.000 0.761 166 K HN 0.130 nan 8.250 nan 0.000 0.459 167 L N 1.629 122.696 121.223 -0.259 0.000 2.287 167 L HA 0.218 4.557 4.340 -0.001 0.000 0.287 167 L C 0.146 176.946 176.870 -0.117 0.000 1.022 167 L CA 0.015 54.732 54.840 -0.204 0.000 0.814 167 L CB 1.341 43.307 42.059 -0.155 0.000 1.217 167 L HN 0.240 nan 8.230 nan 0.000 0.420 168 N N -0.161 118.482 118.700 -0.095 0.000 2.073 168 N HA 0.182 4.921 4.740 -0.001 0.000 0.227 168 N C -0.854 174.631 175.510 -0.043 0.000 1.367 168 N CA -0.277 52.736 53.050 -0.063 0.000 0.775 168 N CB 0.772 39.226 38.487 -0.056 0.000 1.234 168 N HN 0.488 nan 8.380 nan 0.000 0.512 169 D N -0.537 119.837 120.400 -0.044 0.000 2.755 169 D HA 0.181 4.820 4.640 -0.001 0.000 0.277 169 D C 0.630 176.918 176.300 -0.020 0.000 1.261 169 D CA -0.577 53.411 54.000 -0.021 0.000 0.759 169 D CB 1.448 42.241 40.800 -0.012 0.000 1.279 169 D HN -0.169 nan 8.370 nan 0.000 0.420 170 I N 1.171 121.738 120.570 -0.005 0.000 2.072 170 I HA -0.242 3.928 4.170 -0.001 0.000 0.235 170 I C 2.429 178.552 176.117 0.010 0.000 1.058 170 I CA 1.438 62.737 61.300 -0.001 0.000 1.320 170 I CB -0.996 37.006 38.000 0.003 0.000 1.047 170 I HN 0.582 nan 8.210 nan 0.000 0.397 171 E N 1.763 121.972 120.200 0.015 0.000 2.239 171 E HA -0.315 4.034 4.350 -0.001 0.000 0.240 171 E C 1.180 177.813 176.600 0.056 0.000 1.079 171 E CA 2.001 58.420 56.400 0.031 0.000 0.991 171 E CB -1.651 28.065 29.700 0.027 0.000 0.863 171 E HN 0.530 nan 8.360 nan 0.000 0.491 172 D N 1.318 121.744 120.400 0.044 0.000 1.578 172 D HA -0.225 4.414 4.640 -0.001 0.000 0.352 172 D C 2.156 178.557 176.300 0.168 0.000 1.573 172 D CA 2.249 56.293 54.000 0.074 0.000 1.287 172 D CB -0.536 40.234 40.800 -0.050 0.000 2.473 172 D HN 0.152 nan 8.370 nan 0.000 0.758 173 V N 1.355 121.389 119.914 0.200 0.000 1.745 173 V HA -0.417 3.702 4.120 -0.001 0.000 0.136 173 V C 2.296 178.615 176.094 0.375 0.000 1.299 173 V CA 2.975 65.495 62.300 0.367 0.000 2.331 173 V CB -1.168 30.693 31.823 0.064 0.000 0.973 173 V HN 0.398 nan 8.190 nan 0.000 0.504 174 E N -0.272 120.051 120.200 0.205 0.000 2.200 174 E HA -0.316 4.033 4.350 -0.001 0.000 0.211 174 E C 2.075 178.776 176.600 0.169 0.000 1.048 174 E CA 2.518 59.010 56.400 0.154 0.000 0.851 174 E CB -0.347 29.411 29.700 0.098 0.000 0.747 174 E HN 0.788 nan 8.360 nan 0.000 0.462 175 K N -0.947 119.585 120.400 0.220 0.000 2.098 175 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 175 K C 2.243 178.942 176.600 0.164 0.000 1.051 175 K CA 0.826 57.226 56.287 0.188 0.000 0.957 175 K CB -0.129 32.512 32.500 0.235 0.000 0.738 175 K HN 0.088 nan 8.250 nan 0.000 0.447 176 Y N -0.096 120.263 120.300 0.097 0.000 2.177 176 Y HA -0.018 4.531 4.550 -0.001 0.000 0.291 176 Y C 1.043 176.796 175.900 -0.246 0.000 1.117 176 Y CA 0.849 58.895 58.100 -0.089 0.000 1.114 176 Y CB 0.168 38.668 38.460 0.067 0.000 1.017 176 Y HN -0.098 nan 8.280 nan 0.000 0.505 177 F N 0.659 120.714 119.950 0.176 0.000 2.893 177 F HA 0.381 4.907 4.527 -0.001 0.000 0.340 177 F C -2.494 173.341 175.800 0.058 0.000 1.300 177 F CA -3.639 54.413 58.000 0.087 0.000 1.227 177 F CB -0.580 38.465 39.000 0.075 0.000 1.044 177 F HN -0.142 nan 8.300 nan 0.000 0.512 178 P HA 0.176 nan 4.420 nan 0.000 0.257 178 P C 0.951 178.308 177.300 0.095 0.000 1.359 178 P CA 1.066 64.244 63.100 0.130 0.000 1.239 178 P CB 0.265 32.017 31.700 0.087 0.000 1.549 179 G N 2.087 110.945 108.800 0.097 0.000 3.732 179 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.220 179 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.220 179 G C 0.509 175.441 174.900 0.053 0.000 0.903 179 G CA -0.231 44.907 45.100 0.064 0.000 0.896 179 G HN 0.452 nan 8.290 nan 0.000 0.685 180 L N 0.560 121.832 121.223 0.081 0.000 2.375 180 L HA 0.445 4.785 4.340 -0.001 0.000 0.215 180 L C 2.436 179.358 176.870 0.088 0.000 1.108 180 L CA 0.394 55.269 54.840 0.059 0.000 0.830 180 L CB -0.103 41.993 42.059 0.062 0.000 0.959 180 L HN 0.307 nan 8.230 nan 0.000 0.457 181 L N -0.901 120.360 121.223 0.063 0.000 1.868 181 L HA -0.155 4.185 4.340 -0.001 0.000 0.222 181 L C 2.485 179.368 176.870 0.023 0.000 1.108 181 L CA 0.415 55.278 54.840 0.038 0.000 0.822 181 L CB -0.597 41.470 42.059 0.013 0.000 0.891 181 L HN 0.070 nan 8.230 nan 0.000 0.441 182 R N 0.420 120.918 120.500 -0.005 0.000 2.228 182 R HA -0.233 4.106 4.340 -0.001 0.000 0.259 182 R C 1.939 178.264 176.300 0.043 0.000 1.183 182 R CA 1.634 57.726 56.100 -0.014 0.000 1.002 182 R CB -1.310 28.987 30.300 -0.004 0.000 0.879 182 R HN 0.577 nan 8.270 nan 0.000 0.467 183 A N -1.426 121.429 122.820 0.058 0.000 1.972 183 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 183 A C 2.061 179.737 177.584 0.154 0.000 1.169 183 A CA 2.065 54.138 52.037 0.060 0.000 0.635 183 A CB -0.433 18.541 19.000 -0.043 0.000 0.810 183 A HN 0.419 nan 8.150 nan 0.000 0.446 184 T N -0.479 114.211 114.554 0.226 0.000 2.901 184 T HA -0.025 4.324 4.350 -0.001 0.000 0.252 184 T C 1.344 176.237 174.700 0.321 0.000 1.035 184 T CA 0.734 63.078 62.100 0.408 0.000 1.142 184 T CB -0.369 68.669 68.868 0.284 0.000 0.869 184 T HN 0.408 nan 8.240 nan 0.000 0.442 185 D N 1.690 122.118 120.400 0.046 0.000 2.564 185 D HA -0.163 4.476 4.640 -0.001 0.000 0.209 185 D C 2.050 178.448 176.300 0.162 0.000 1.075 185 D CA 1.361 55.168 54.000 -0.321 0.000 0.922 185 D CB -0.393 40.165 40.800 -0.403 0.000 1.186 185 D HN 0.362 nan 8.370 nan 0.000 0.487 186 E N 0.100 120.380 120.200 0.133 0.000 1.949 186 E HA -0.186 4.163 4.350 -0.001 0.000 0.205 186 E C 2.030 178.764 176.600 0.224 0.000 0.957 186 E CA 0.816 57.336 56.400 0.201 0.000 0.886 186 E CB -1.075 28.714 29.700 0.150 0.000 0.824 186 E HN 0.660 nan 8.360 nan 0.000 0.555 187 W N 0.735 122.100 121.300 0.109 0.000 1.817 187 W HA -0.389 4.270 4.660 -0.001 0.000 0.327 187 W C 1.429 177.968 176.519 0.033 0.000 1.539 187 W CA 1.773 59.156 57.345 0.063 0.000 1.855 187 W CB -1.365 28.081 29.460 -0.023 0.000 0.997 187 W HN 0.133 nan 8.180 nan 0.000 0.499 188 F N 1.213 120.879 119.950 -0.473 0.000 2.118 188 F HA -0.013 4.513 4.527 -0.001 0.000 0.293 188 F C 2.907 178.596 175.800 -0.184 0.000 1.102 188 F CA 2.426 60.008 58.000 -0.697 0.000 1.247 188 F CB -1.095 37.649 39.000 -0.427 0.000 1.017 188 F HN -0.210 nan 8.300 nan 0.000 0.475 189 R N 1.103 121.710 120.500 0.179 0.000 2.127 189 R HA -0.189 4.150 4.340 -0.001 0.000 0.228 189 R C 2.280 178.673 176.300 0.156 0.000 1.125 189 R CA 2.225 58.422 56.100 0.162 0.000 0.904 189 R CB -1.757 28.622 30.300 0.132 0.000 0.831 189 R HN 0.415 nan 8.270 nan 0.000 0.431 190 I N 0.122 120.769 120.570 0.128 0.000 2.479 190 I HA -0.305 3.864 4.170 -0.001 0.000 0.258 190 I C 2.533 178.703 176.117 0.089 0.000 1.165 190 I CA 1.644 63.007 61.300 0.104 0.000 1.422 190 I CB -0.659 37.418 38.000 0.129 0.000 1.087 190 I HN 0.278 nan 8.210 nan 0.000 0.441 191 Y N 2.615 122.882 120.300 -0.056 0.000 2.241 191 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 191 Y C 2.163 178.032 175.900 -0.052 0.000 1.166 191 Y CA 1.845 59.880 58.100 -0.109 0.000 1.203 191 Y CB -0.362 37.852 38.460 -0.411 0.000 0.977 191 Y HN 0.125 nan 8.280 nan 0.000 0.529 192 K N 0.425 120.563 120.400 -0.437 0.000 2.242 192 K HA 0.052 4.371 4.320 -0.001 0.000 0.200 192 K C 1.905 178.352 176.600 -0.256 0.000 1.050 192 K CA 0.723 56.692 56.287 -0.530 0.000 0.981 192 K CB 0.114 32.487 32.500 -0.212 0.000 0.795 192 K HN 0.252 nan 8.250 nan 0.000 0.477 193 I N 2.609 123.103 120.570 -0.127 0.000 2.633 193 I HA -0.234 3.935 4.170 -0.001 0.000 0.205 193 I C -1.315 174.708 176.117 -0.156 0.000 0.922 193 I CA 1.234 62.483 61.300 -0.085 0.000 1.249 193 I CB -2.630 35.358 38.000 -0.019 0.000 0.958 193 I HN 0.048 nan 8.210 nan 0.000 0.364 194 P HA 0.008 nan 4.420 nan 0.000 0.240 194 P C -0.225 176.828 177.300 -0.412 0.000 1.594 194 P CA 1.228 64.049 63.100 -0.465 0.000 1.184 194 P CB 0.024 31.197 31.700 -0.879 0.000 1.915 195 D N 0.240 120.486 120.400 -0.257 0.000 1.999 195 D HA 0.044 4.684 4.640 -0.001 0.000 0.758 195 D C 1.236 177.460 176.300 -0.126 0.000 0.564 195 D CA 1.128 55.011 54.000 -0.195 0.000 1.286 195 D CB -0.246 40.412 40.800 -0.238 0.000 1.248 195 D HN 0.298 nan 8.370 nan 0.000 0.365 196 G N 1.033 109.765 108.800 -0.114 0.000 2.318 196 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.172 196 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.172 196 G C 0.041 174.901 174.900 -0.066 0.000 1.002 196 G CA -0.211 44.847 45.100 -0.070 0.000 0.697 196 G HN 0.134 nan 8.290 nan 0.000 0.483 197 K N 2.050 122.393 120.400 -0.094 0.000 2.367 197 K HA 0.394 4.713 4.320 -0.001 0.000 0.263 197 K C -1.756 174.812 176.600 -0.053 0.000 1.000 197 K CA -1.991 54.253 56.287 -0.072 0.000 0.891 197 K CB 2.814 35.260 32.500 -0.091 0.000 1.117 197 K HN 0.079 nan 8.250 nan 0.000 0.443 198 P HA -0.202 nan 4.420 nan 0.000 0.224 198 P C -0.211 177.095 177.300 0.011 0.000 1.268 198 P CA 0.809 63.905 63.100 -0.006 0.000 0.686 198 P CB 0.198 31.897 31.700 -0.001 0.000 0.830 199 E N -0.762 119.450 120.200 0.019 0.000 2.790 199 E HA 0.310 4.659 4.350 -0.001 0.000 0.256 199 E C 0.694 177.308 176.600 0.023 0.000 1.246 199 E CA -0.774 55.648 56.400 0.037 0.000 1.041 199 E CB 0.795 30.518 29.700 0.038 0.000 1.272 199 E HN 0.219 nan 8.360 nan 0.000 0.603 200 N N -0.905 117.807 118.700 0.020 0.000 3.251 200 N HA 0.023 4.762 4.740 -0.001 0.000 0.227 200 N C -0.907 174.571 175.510 -0.053 0.000 1.084 200 N CA -0.236 52.791 53.050 -0.039 0.000 1.167 200 N CB 0.754 39.187 38.487 -0.091 0.000 1.548 200 N HN 0.413 nan 8.380 nan 0.000 0.592 201 Q N 0.350 120.137 119.800 -0.022 0.000 1.897 201 Q HA -0.049 4.290 4.340 -0.001 0.000 0.262 201 Q C -1.672 174.299 176.000 -0.048 0.000 0.620 201 Q CA -0.137 55.666 55.803 -0.001 0.000 0.387 201 Q CB -1.279 27.438 28.738 -0.035 0.000 0.451 201 Q HN 0.269 nan 8.270 nan 0.000 0.319 202 F N 1.456 121.348 119.950 -0.096 0.000 2.545 202 F HA 0.312 4.838 4.527 -0.002 0.000 0.348 202 F C 1.438 177.157 175.800 -0.136 0.000 1.163 202 F CA 1.136 59.060 58.000 -0.126 0.000 1.331 202 F CB 0.541 39.497 39.000 -0.074 0.000 1.138 202 F HN 0.661 nan 8.300 nan 0.000 0.602 203 A N 2.786 125.556 122.820 -0.083 0.000 2.398 203 A HA 0.258 4.577 4.320 -0.001 0.000 0.264 203 A C 0.019 177.612 177.584 0.015 0.000 1.564 203 A CA -0.596 51.340 52.037 -0.167 0.000 0.828 203 A CB -0.622 18.133 19.000 -0.409 0.000 1.444 203 A HN 0.727 nan 8.150 nan 0.000 0.565 204 F N 0.044 119.940 119.950 -0.091 0.000 2.350 204 F HA -0.266 4.260 4.527 -0.002 0.000 0.155 204 F C 1.475 177.259 175.800 -0.028 0.000 1.043 204 F CA 0.850 58.815 58.000 -0.058 0.000 0.794 204 F CB -1.572 37.383 39.000 -0.075 0.000 0.678 204 F HN 0.594 nan 8.300 nan 0.000 0.816 205 S N -1.137 114.631 115.700 0.114 0.000 2.427 205 S HA -0.368 4.101 4.470 -0.001 0.000 0.239 205 S C 1.550 176.198 174.600 0.079 0.000 1.316 205 S CA 2.159 60.404 58.200 0.075 0.000 1.695 205 S CB -1.249 61.994 63.200 0.072 0.000 2.284 205 S HN 1.919 nan 8.310 nan 0.000 0.684 206 G N 0.761 109.632 108.800 0.118 0.000 2.276 206 G HA2 0.010 3.969 3.960 -0.001 0.000 0.177 206 G HA3 0.010 3.969 3.960 -0.001 0.000 0.177 206 G C -0.532 174.384 174.900 0.027 0.000 1.017 206 G CA 0.265 45.424 45.100 0.099 0.000 0.750 206 G HN 0.942 nan 8.290 nan 0.000 0.506 207 E N 0.269 120.509 120.200 0.066 0.000 2.222 207 E HA 0.813 5.162 4.350 -0.001 0.000 0.272 207 E C 0.062 176.655 176.600 -0.012 0.000 0.982 207 E CA -0.400 55.995 56.400 -0.009 0.000 0.842 207 E CB 2.121 31.794 29.700 -0.045 0.000 1.144 207 E HN 0.757 nan 8.360 nan 0.000 0.397 208 A N 2.265 125.051 122.820 -0.056 0.000 2.330 208 A HA 0.539 4.858 4.320 -0.001 0.000 0.329 208 A C -0.478 177.021 177.584 -0.141 0.000 1.135 208 A CA -0.932 51.078 52.037 -0.044 0.000 0.817 208 A CB 1.217 20.231 19.000 0.022 0.000 1.269 208 A HN 0.517 nan 8.150 nan 0.000 0.469 209 K N 0.716 121.014 120.400 -0.171 0.000 2.646 209 K HA 0.362 4.681 4.320 -0.001 0.000 0.270 209 K C 0.294 176.887 176.600 -0.011 0.000 1.026 209 K CA -0.499 55.680 56.287 -0.179 0.000 1.043 209 K CB 0.186 32.494 32.500 -0.320 0.000 1.383 209 K HN 0.871 nan 8.250 nan 0.000 0.513 210 N N 0.482 119.210 118.700 0.047 0.000 2.823 210 N HA 0.109 4.848 4.740 -0.001 0.000 0.324 210 N C 0.871 176.437 175.510 0.093 0.000 1.336 210 N CA -0.608 52.477 53.050 0.057 0.000 0.861 210 N CB 0.594 39.106 38.487 0.041 0.000 1.157 210 N HN 0.375 nan 8.380 nan 0.000 0.585 211 K N 0.628 121.067 120.400 0.065 0.000 2.063 211 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 211 K C 1.304 177.947 176.600 0.072 0.000 1.048 211 K CA 1.244 57.571 56.287 0.067 0.000 0.928 211 K CB -0.016 32.504 32.500 0.034 0.000 0.713 211 K HN 0.245 nan 8.250 nan 0.000 0.442 212 K N 0.316 120.755 120.400 0.064 0.000 2.059 212 K HA -0.228 4.091 4.320 -0.001 0.000 0.212 212 K C 2.172 178.792 176.600 0.034 0.000 1.050 212 K CA 1.782 58.093 56.287 0.041 0.000 0.927 212 K CB -0.836 31.693 32.500 0.048 0.000 0.714 212 K HN 0.351 nan 8.250 nan 0.000 0.447 213 Y N 0.827 121.120 120.300 -0.013 0.000 2.373 213 Y HA -0.127 4.422 4.550 -0.001 0.000 0.293 213 Y C 2.331 178.192 175.900 -0.065 0.000 1.129 213 Y CA 1.042 59.125 58.100 -0.028 0.000 1.226 213 Y CB -0.083 38.385 38.460 0.014 0.000 1.000 213 Y HN 0.131 nan 8.280 nan 0.000 0.549 214 A N -0.192 122.709 122.820 0.135 0.000 1.840 214 A HA -0.125 4.194 4.320 -0.001 0.000 0.214 214 A C 2.221 179.833 177.584 0.048 0.000 1.198 214 A CA 1.244 53.337 52.037 0.093 0.000 0.608 214 A CB -1.070 18.011 19.000 0.135 0.000 0.839 214 A HN 0.416 nan 8.150 nan 0.000 0.443 215 L N -0.325 120.936 121.223 0.064 0.000 1.997 215 L HA -0.289 4.050 4.340 -0.001 0.000 0.216 215 L C 2.297 179.147 176.870 -0.034 0.000 1.074 215 L CA 2.158 57.033 54.840 0.059 0.000 0.763 215 L CB -0.714 41.366 42.059 0.036 0.000 0.890 215 L HN 0.402 nan 8.230 nan 0.000 0.434 216 D N -0.315 120.024 120.400 -0.100 0.000 2.078 216 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 216 D C 1.957 178.115 176.300 -0.237 0.000 0.990 216 D CA 0.976 54.868 54.000 -0.180 0.000 0.827 216 D CB -0.188 40.453 40.800 -0.264 0.000 0.975 216 D HN 0.129 nan 8.370 nan 0.000 0.451 217 I N 0.855 121.245 120.570 -0.301 0.000 2.264 217 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 217 I C 2.145 178.086 176.117 -0.293 0.000 1.111 217 I CA 0.838 61.872 61.300 -0.443 0.000 1.382 217 I CB -0.385 37.255 38.000 -0.600 0.000 1.060 217 I HN 0.047 nan 8.210 nan 0.000 0.418 218 I N -0.639 119.833 120.570 -0.163 0.000 2.500 218 I HA -0.259 3.911 4.170 -0.001 0.000 0.252 218 I C 2.417 178.437 176.117 -0.163 0.000 1.142 218 I CA 0.837 62.066 61.300 -0.118 0.000 1.451 218 I CB -0.139 37.822 38.000 -0.065 0.000 1.093 218 I HN 0.182 nan 8.210 nan 0.000 0.430 219 K N 0.595 120.911 120.400 -0.141 0.000 1.991 219 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 219 K C 1.918 178.461 176.600 -0.096 0.000 1.045 219 K CA 1.319 57.530 56.287 -0.126 0.000 0.937 219 K CB -0.156 32.280 32.500 -0.107 0.000 0.720 219 K HN 0.146 nan 8.250 nan 0.000 0.438 220 E N 0.682 120.810 120.200 -0.120 0.000 2.510 220 E HA -0.148 4.201 4.350 -0.001 0.000 0.202 220 E C 1.267 177.835 176.600 -0.054 0.000 1.072 220 E CA 1.038 57.382 56.400 -0.093 0.000 0.883 220 E CB 0.030 29.642 29.700 -0.147 0.000 0.818 220 E HN 0.154 nan 8.360 nan 0.000 0.548 221 T N -0.958 113.563 114.554 -0.056 0.000 2.939 221 T HA -0.088 4.261 4.350 -0.001 0.000 0.254 221 T C 1.667 176.430 174.700 0.105 0.000 1.041 221 T CA 1.311 63.412 62.100 0.002 0.000 1.142 221 T CB -0.288 68.550 68.868 -0.050 0.000 0.874 221 T HN 0.500 nan 8.240 nan 0.000 0.452 222 H N 1.125 120.167 119.070 -0.048 0.000 2.333 222 H HA 0.169 4.725 4.556 -0.001 0.000 0.302 222 H C 2.444 177.885 175.328 0.188 0.000 1.075 222 H CA 1.831 57.858 56.048 -0.035 0.000 1.348 222 H CB -0.316 29.303 29.762 -0.239 0.000 1.393 222 H HN 0.227 nan 8.280 nan 0.000 0.509 223 N N -0.087 118.680 118.700 0.111 0.000 2.037 223 N HA -0.238 4.502 4.740 -0.001 0.000 0.196 223 N C 2.185 177.743 175.510 0.080 0.000 1.034 223 N CA 1.936 55.028 53.050 0.070 0.000 0.861 223 N CB -0.437 38.070 38.487 0.033 0.000 1.039 223 N HN 0.530 nan 8.380 nan 0.000 0.427 224 S N -0.343 115.425 115.700 0.114 0.000 2.419 224 S HA -0.188 4.281 4.470 -0.001 0.000 0.235 224 S C 1.710 176.434 174.600 0.207 0.000 1.019 224 S CA 1.219 59.509 58.200 0.149 0.000 0.982 224 S CB -0.657 62.654 63.200 0.185 0.000 0.789 224 S HN 0.649 nan 8.310 nan 0.000 0.490 225 W N 1.364 122.663 121.300 -0.002 0.000 2.640 225 W HA 0.284 4.943 4.660 -0.001 0.000 0.268 225 W C 1.969 178.353 176.519 -0.225 0.000 1.263 225 W CA 0.208 57.541 57.345 -0.021 0.000 1.344 225 W CB 0.158 29.693 29.460 0.125 0.000 1.093 225 W HN 0.088 nan 8.180 nan 0.000 0.603 226 K N 0.683 121.166 120.400 0.140 0.000 1.991 226 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 226 K C 1.867 178.298 176.600 -0.282 0.000 1.045 226 K CA 1.687 57.859 56.287 -0.192 0.000 0.937 226 K CB -0.657 31.861 32.500 0.031 0.000 0.720 226 K HN 0.266 nan 8.250 nan 0.000 0.438 227 Q N 0.899 120.617 119.800 -0.137 0.000 2.522 227 Q HA -0.134 4.206 4.340 -0.001 0.000 0.216 227 Q C 1.907 177.790 176.000 -0.196 0.000 0.986 227 Q CA 0.609 56.334 55.803 -0.130 0.000 0.901 227 Q CB -0.123 28.577 28.738 -0.064 0.000 0.954 227 Q HN 0.267 nan 8.270 nan 0.000 0.502 228 L N -0.166 120.875 121.223 -0.303 0.000 2.130 228 L HA -0.048 4.291 4.340 -0.001 0.000 0.200 228 L C 1.951 178.549 176.870 -0.453 0.000 1.075 228 L CA 0.634 55.249 54.840 -0.374 0.000 0.768 228 L CB 0.007 41.785 42.059 -0.469 0.000 0.933 228 L HN 0.152 nan 8.230 nan 0.000 0.451 229 I N 0.406 120.592 120.570 -0.640 0.000 2.147 229 I HA -0.429 3.740 4.170 -0.001 0.000 0.245 229 I C 2.692 178.584 176.117 -0.375 0.000 1.059 229 I CA 1.243 62.175 61.300 -0.613 0.000 1.320 229 I CB -1.362 36.212 38.000 -0.709 0.000 1.021 229 I HN 0.410 nan 8.210 nan 0.000 0.415 230 A N 0.354 122.996 122.820 -0.298 0.000 1.853 230 A HA -0.312 4.007 4.320 -0.001 0.000 0.255 230 A C 1.982 179.458 177.584 -0.180 0.000 2.273 230 A CA 3.639 55.557 52.037 -0.198 0.000 0.797 230 A CB -1.421 17.482 19.000 -0.162 0.000 0.844 230 A HN 0.752 nan 8.150 nan 0.000 0.520 231 G N -3.452 105.234 108.800 -0.190 0.000 2.684 231 G HA2 0.081 4.040 3.960 -0.001 0.000 0.107 231 G HA3 0.081 4.040 3.960 -0.001 0.000 0.107 231 G C 0.843 175.653 174.900 -0.151 0.000 1.201 231 G CA 0.514 45.519 45.100 -0.158 0.000 1.113 231 G HN 0.352 nan 8.290 nan 0.000 0.356 232 K N 1.309 121.639 120.400 -0.118 0.000 2.323 232 K HA 0.279 4.598 4.320 -0.001 0.000 0.197 232 K C 2.404 178.939 176.600 -0.108 0.000 1.043 232 K CA 0.806 57.031 56.287 -0.102 0.000 0.997 232 K CB 0.123 32.579 32.500 -0.073 0.000 0.807 232 K HN 0.275 nan 8.250 nan 0.000 0.497 233 S N 1.572 117.203 115.700 -0.115 0.000 2.331 233 S HA -0.256 4.214 4.470 -0.001 0.000 0.358 233 S C 0.849 175.391 174.600 -0.097 0.000 1.150 233 S CA 1.663 59.799 58.200 -0.108 0.000 1.766 233 S CB -0.746 62.370 63.200 -0.139 0.000 1.490 233 S HN 0.338 nan 8.310 nan 0.000 0.490 234 S N 2.092 117.713 115.700 -0.132 0.000 2.533 234 S HA 0.093 4.563 4.470 -0.001 0.000 0.282 234 S C 0.549 175.100 174.600 -0.081 0.000 1.304 234 S CA -0.349 57.784 58.200 -0.113 0.000 1.063 234 S CB 0.592 63.671 63.200 -0.202 0.000 0.881 234 S HN 0.306 nan 8.310 nan 0.000 0.493 235 D N 1.602 121.979 120.400 -0.038 0.000 2.371 235 D HA 0.029 4.668 4.640 -0.001 0.000 0.221 235 D C -0.158 176.134 176.300 -0.014 0.000 0.986 235 D CA 0.726 54.713 54.000 -0.022 0.000 0.899 235 D CB 0.142 40.941 40.800 -0.002 0.000 0.902 235 D HN 0.322 nan 8.370 nan 0.000 0.530 236 S N 0.203 115.893 115.700 -0.016 0.000 2.389 236 S HA 0.263 4.732 4.470 -0.001 0.000 0.201 236 S C -0.103 174.469 174.600 -0.046 0.000 1.422 236 S CA -0.732 57.472 58.200 0.008 0.000 1.216 236 S CB 1.237 64.483 63.200 0.076 0.000 1.130 236 S HN -0.049 nan 8.310 nan 0.000 0.465 237 K N 2.158 122.509 120.400 -0.081 0.000 2.385 237 K HA 0.292 4.611 4.320 -0.001 0.000 0.229 237 K C 0.450 177.015 176.600 -0.058 0.000 1.089 237 K CA -0.345 55.854 56.287 -0.147 0.000 1.060 237 K CB 0.821 33.217 32.500 -0.173 0.000 1.698 237 K HN 0.597 nan 8.250 nan 0.000 0.469 238 G N 4.598 113.407 108.800 0.014 0.000 3.058 238 G HA2 0.451 4.410 3.960 -0.001 0.000 0.316 238 G HA3 0.451 4.410 3.960 -0.001 0.000 0.316 238 G C 0.033 174.996 174.900 0.106 0.000 0.951 238 G CA -0.174 44.968 45.100 0.069 0.000 1.535 238 G HN 0.505 nan 8.290 nan 0.000 0.500 239 I N -2.391 118.217 120.570 0.065 0.000 2.298 239 I HA 0.240 4.410 4.170 -0.001 0.000 0.315 239 I C -2.048 174.107 176.117 0.063 0.000 2.427 239 I CA -1.003 60.355 61.300 0.097 0.000 0.946 239 I CB 1.542 39.647 38.000 0.175 0.000 1.762 239 I HN 0.030 nan 8.210 nan 0.000 0.688 240 D N 1.682 122.132 120.400 0.083 0.000 2.317 240 D HA 0.496 5.135 4.640 -0.001 0.000 0.234 240 D C 0.394 176.812 176.300 0.196 0.000 1.112 240 D CA -0.231 53.824 54.000 0.091 0.000 0.840 240 D CB 1.900 42.751 40.800 0.086 0.000 1.078 240 D HN 0.380 nan 8.370 nan 0.000 0.486 241 L N 1.605 122.911 121.223 0.140 0.000 2.253 241 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 241 L C 1.129 177.979 176.870 -0.034 0.000 1.078 241 L CA 0.413 55.267 54.840 0.024 0.000 0.805 241 L CB -0.904 41.001 42.059 -0.257 0.000 0.963 241 L HN 0.362 nan 8.230 nan 0.000 0.459 242 T N 2.411 116.980 114.554 0.025 0.000 2.343 242 T HA -0.130 4.219 4.350 -0.001 0.000 0.183 242 T C -0.009 174.733 174.700 0.070 0.000 1.034 242 T CA 0.491 62.617 62.100 0.043 0.000 1.198 242 T CB -0.606 68.306 68.868 0.074 0.000 0.977 242 T HN 0.207 nan 8.240 nan 0.000 0.433 243 N N 1.482 120.209 118.700 0.045 0.000 2.519 243 N HA 0.296 5.035 4.740 -0.001 0.000 0.291 243 N C 0.360 175.964 175.510 0.157 0.000 1.107 243 N CA -0.729 52.359 53.050 0.063 0.000 0.904 243 N CB 1.911 40.354 38.487 -0.073 0.000 1.500 243 N HN 0.485 nan 8.380 nan 0.000 0.510 244 V N 0.631 120.677 119.914 0.220 0.000 3.646 244 V HA 0.118 4.237 4.120 -0.001 0.000 0.277 244 V C 0.801 176.884 176.094 -0.018 0.000 1.274 244 V CA 1.082 63.636 62.300 0.424 0.000 1.164 244 V CB -0.815 31.233 31.823 0.374 0.000 0.926 244 V HN 0.724 nan 8.190 nan 0.000 0.442 245 T N -1.365 113.133 114.554 -0.093 0.000 3.134 245 T HA 0.510 4.859 4.350 -0.001 0.000 0.260 245 T C -0.002 174.568 174.700 -0.217 0.000 1.027 245 T CA -0.067 61.953 62.100 -0.134 0.000 0.913 245 T CB -0.092 68.775 68.868 -0.002 0.000 1.046 245 T HN 0.363 nan 8.240 nan 0.000 0.553 246 L N 1.737 122.738 121.223 -0.370 0.000 2.457 246 L HA 0.366 4.705 4.340 -0.001 0.000 0.259 246 L C -2.281 174.336 176.870 -0.421 0.000 1.377 246 L CA -1.415 53.245 54.840 -0.300 0.000 0.887 246 L CB 1.851 43.815 42.059 -0.158 0.000 1.085 246 L HN -0.198 nan 8.230 nan 0.000 0.509 247 P HA -0.097 nan 4.420 nan 0.000 0.261 247 P C -0.141 177.130 177.300 -0.048 0.000 1.288 247 P CA 0.845 63.707 63.100 -0.396 0.000 0.751 247 P CB 0.230 31.760 31.700 -0.284 0.000 1.103 248 D N -0.281 120.062 120.400 -0.096 0.000 2.788 248 D HA 0.145 4.784 4.640 -0.001 0.000 0.289 248 D C -0.378 175.882 176.300 -0.067 0.000 1.340 248 D CA 0.240 54.207 54.000 -0.056 0.000 0.831 248 D CB 0.779 41.539 40.800 -0.066 0.000 1.103 248 D HN 0.045 nan 8.370 nan 0.000 0.476 249 T N 0.967 115.497 114.554 -0.039 0.000 3.071 249 T HA 0.199 4.548 4.350 -0.001 0.000 0.311 249 T C -2.497 172.193 174.700 -0.017 0.000 1.042 249 T CA -1.045 61.014 62.100 -0.069 0.000 1.028 249 T CB 2.725 71.512 68.868 -0.135 0.000 1.068 249 T HN -0.179 nan 8.240 nan 0.000 0.451 250 P HA 0.041 nan 4.420 nan 0.000 0.311 250 P C 0.489 177.773 177.300 -0.027 0.000 1.543 250 P CA 0.355 63.438 63.100 -0.028 0.000 0.766 250 P CB -0.981 30.692 31.700 -0.045 0.000 1.711 251 T N -6.257 108.294 114.554 -0.005 0.000 3.594 251 T HA -0.003 4.346 4.350 -0.001 0.000 0.315 251 T C -0.057 174.689 174.700 0.077 0.000 0.912 251 T CA -0.325 61.775 62.100 0.000 0.000 0.985 251 T CB -0.911 67.924 68.868 -0.054 0.000 1.201 251 T HN -0.052 nan 8.240 nan 0.000 0.569 252 Y N 2.934 123.202 120.300 -0.053 0.000 2.623 252 Y HA 0.629 5.178 4.550 -0.001 0.000 0.341 252 Y C 0.382 176.270 175.900 -0.020 0.000 1.292 252 Y CA -1.877 56.202 58.100 -0.036 0.000 1.840 252 Y CB -0.374 38.064 38.460 -0.036 0.000 1.865 252 Y HN 0.225 nan 8.280 nan 0.000 0.440 253 S N 4.741 120.447 115.700 0.009 0.000 3.700 253 S HA 0.114 4.583 4.470 -0.001 0.000 0.192 253 S C 1.356 175.914 174.600 -0.069 0.000 1.430 253 S CA -0.586 57.547 58.200 -0.111 0.000 0.999 253 S CB -0.450 62.727 63.200 -0.040 0.000 1.411 253 S HN 0.786 nan 8.310 nan 0.000 0.491 254 K N 1.743 122.038 120.400 -0.175 0.000 2.589 254 K HA -0.065 4.254 4.320 -0.001 0.000 0.195 254 K C 1.202 177.790 176.600 -0.020 0.000 1.042 254 K CA 1.022 57.317 56.287 0.012 0.000 0.940 254 K CB -0.239 32.292 32.500 0.052 0.000 0.776 254 K HN 0.609 nan 8.250 nan 0.000 0.487 255 A N -0.318 122.467 122.820 -0.058 0.000 2.308 255 A HA 0.274 4.593 4.320 -0.001 0.000 0.217 255 A C 1.603 179.180 177.584 -0.012 0.000 1.216 255 A CA 0.455 52.469 52.037 -0.039 0.000 0.864 255 A CB 0.163 19.127 19.000 -0.061 0.000 0.902 255 A HN 0.318 nan 8.150 nan 0.000 0.499 256 A N -0.369 122.457 122.820 0.010 0.000 2.259 256 A HA 0.299 4.618 4.320 -0.001 0.000 0.208 256 A C 1.783 179.392 177.584 0.042 0.000 1.201 256 A CA 1.080 53.136 52.037 0.031 0.000 0.824 256 A CB -0.327 18.708 19.000 0.058 0.000 0.838 256 A HN 0.359 nan 8.150 nan 0.000 0.485 257 S N 0.216 115.935 115.700 0.032 0.000 2.438 257 S HA -0.053 4.416 4.470 -0.001 0.000 0.220 257 S C 1.390 175.991 174.600 0.002 0.000 1.045 257 S CA 0.672 58.892 58.200 0.034 0.000 0.940 257 S CB -0.277 62.947 63.200 0.040 0.000 0.863 257 S HN 0.676 nan 8.310 nan 0.000 0.539 258 D N 2.879 123.277 120.400 -0.004 0.000 2.149 258 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 258 D C 2.076 178.359 176.300 -0.028 0.000 0.990 258 D CA 1.262 55.252 54.000 -0.016 0.000 0.839 258 D CB -0.421 40.369 40.800 -0.015 0.000 0.948 258 D HN 0.387 nan 8.370 nan 0.000 0.460 259 A N 1.840 124.644 122.820 -0.026 0.000 1.892 259 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 259 A C 1.343 178.887 177.584 -0.066 0.000 1.188 259 A CA 0.551 52.567 52.037 -0.036 0.000 0.631 259 A CB -0.627 18.359 19.000 -0.023 0.000 0.822 259 A HN 0.153 nan 8.150 nan 0.000 0.447 260 I N 2.174 122.692 120.570 -0.087 0.000 2.978 260 I HA -0.007 4.162 4.170 -0.001 0.000 0.293 260 I C -1.958 174.056 176.117 -0.171 0.000 1.218 260 I CA -1.633 59.552 61.300 -0.192 0.000 1.393 260 I CB -0.863 37.003 38.000 -0.223 0.000 1.394 260 I HN 0.199 nan 8.210 nan 0.000 0.541 261 P HA 0.113 nan 4.420 nan 0.000 0.267 261 P C -2.368 174.862 177.300 -0.116 0.000 1.200 261 P CA -0.927 62.100 63.100 -0.121 0.000 0.772 261 P CB -0.446 31.189 31.700 -0.108 0.000 0.855 262 P HA 0.019 nan 4.420 nan 0.000 0.269 262 P C -0.101 177.183 177.300 -0.026 0.000 1.217 262 P CA -0.009 63.070 63.100 -0.035 0.000 0.783 262 P CB 0.252 31.943 31.700 -0.014 0.000 0.898 263 A N 1.860 124.682 122.820 0.003 0.000 2.507 263 A HA 0.271 4.590 4.320 -0.001 0.000 0.235 263 A C 0.566 178.173 177.584 0.038 0.000 1.070 263 A CA 0.322 52.379 52.037 0.032 0.000 0.768 263 A CB -0.471 18.567 19.000 0.064 0.000 1.011 263 A HN 0.468 nan 8.150 nan 0.000 0.502 264 S N 2.613 118.347 115.700 0.057 0.000 2.569 264 S HA 0.289 4.758 4.470 -0.001 0.000 0.215 264 S C -2.842 171.813 174.600 0.091 0.000 1.096 264 S CA -0.682 57.554 58.200 0.060 0.000 1.183 264 S CB 0.502 63.730 63.200 0.047 0.000 1.324 264 S HN 0.691 nan 8.310 nan 0.000 0.421 265 P HA 0.130 nan 4.420 nan 0.000 0.263 265 P C -0.024 177.329 177.300 0.089 0.000 1.195 265 P CA 0.118 63.292 63.100 0.123 0.000 0.762 265 P CB 1.142 32.910 31.700 0.113 0.000 0.799 266 K N 2.604 123.058 120.400 0.089 0.000 3.038 266 K HA 0.649 4.968 4.320 -0.001 0.000 0.232 266 K C 0.180 176.800 176.600 0.033 0.000 1.124 266 K CA -0.154 56.168 56.287 0.058 0.000 1.232 266 K CB 0.287 32.824 32.500 0.062 0.000 1.767 266 K HN 0.526 nan 8.250 nan 0.000 0.463 267 A N 1.377 124.207 122.820 0.016 0.000 2.582 267 A HA 0.261 4.580 4.320 -0.001 0.000 0.297 267 A C -1.858 175.703 177.584 -0.039 0.000 1.059 267 A CA -0.853 51.178 52.037 -0.009 0.000 0.705 267 A CB 0.967 19.968 19.000 0.001 0.000 1.279 267 A HN 0.309 nan 8.150 nan 0.000 0.404 268 D N 2.051 122.413 120.400 -0.063 0.000 2.570 268 D HA 0.303 4.942 4.640 -0.001 0.000 0.243 268 D C 0.806 177.079 176.300 -0.045 0.000 1.171 268 D CA 1.420 55.367 54.000 -0.088 0.000 0.879 268 D CB 0.824 41.582 40.800 -0.070 0.000 1.143 268 D HN 0.814 nan 8.370 nan 0.000 0.511 269 A N 5.272 128.068 122.820 -0.040 0.000 2.401 269 A HA 0.372 4.691 4.320 -0.001 0.000 0.259 269 A C -1.956 175.639 177.584 0.018 0.000 1.103 269 A CA -1.151 50.889 52.037 0.005 0.000 0.789 269 A CB 0.165 19.185 19.000 0.033 0.000 1.035 269 A HN 0.337 nan 8.150 nan 0.000 0.491 270 P HA 0.150 nan 4.420 nan 0.000 0.266 270 P C -0.447 176.856 177.300 0.004 0.000 1.195 270 P CA 0.396 63.497 63.100 0.001 0.000 0.768 270 P CB 0.339 32.036 31.700 -0.005 0.000 0.838 271 I N -1.491 119.055 120.570 -0.040 0.000 2.412 271 I HA 0.425 4.594 4.170 -0.001 0.000 0.296 271 I C -0.004 175.989 176.117 -0.207 0.000 0.987 271 I CA -1.093 60.119 61.300 -0.147 0.000 1.180 271 I CB 1.187 39.053 38.000 -0.223 0.000 1.340 271 I HN 0.106 nan 8.210 nan 0.000 0.455 272 D N 4.679 124.922 120.400 -0.261 0.000 2.571 272 D HA -0.049 4.590 4.640 -0.001 0.000 0.231 272 D C 0.938 177.129 176.300 -0.181 0.000 1.133 272 D CA 0.603 54.495 54.000 -0.181 0.000 0.862 272 D CB 0.941 41.645 40.800 -0.161 0.000 1.179 272 D HN 0.523 nan 8.370 nan 0.000 0.474 273 K N 1.133 121.469 120.400 -0.107 0.000 2.574 273 K HA -0.050 4.269 4.320 -0.001 0.000 0.193 273 K C 1.606 178.160 176.600 -0.076 0.000 1.035 273 K CA 0.263 56.497 56.287 -0.088 0.000 0.982 273 K CB 0.137 32.599 32.500 -0.064 0.000 0.795 273 K HN 0.237 nan 8.250 nan 0.000 0.491 274 S N 1.318 116.973 115.700 -0.075 0.000 2.383 274 S HA -0.081 4.389 4.470 -0.001 0.000 0.227 274 S C 1.788 176.394 174.600 0.009 0.000 1.026 274 S CA 0.795 58.983 58.200 -0.020 0.000 0.981 274 S CB -0.211 62.994 63.200 0.008 0.000 0.818 274 S HN 0.225 nan 8.310 nan 0.000 0.472 275 I N 2.688 123.217 120.570 -0.069 0.000 2.126 275 I HA -0.202 3.967 4.170 -0.001 0.000 0.200 275 I C 0.729 176.876 176.117 0.050 0.000 1.014 275 I CA 0.992 62.286 61.300 -0.011 0.000 1.339 275 I CB -1.108 36.806 38.000 -0.143 0.000 1.086 275 I HN 0.270 nan 8.210 nan 0.000 0.393 276 D N 3.196 123.603 120.400 0.011 0.000 5.359 276 D HA -0.185 4.454 4.640 -0.001 0.000 0.228 276 D C 0.008 176.273 176.300 -0.058 0.000 1.123 276 D CA 0.833 54.818 54.000 -0.025 0.000 1.587 276 D CB -0.833 39.914 40.800 -0.088 0.000 1.380 276 D HN 0.389 nan 8.370 nan 0.000 0.736 277 K N 1.047 121.464 120.400 0.028 0.000 2.545 277 K HA 0.096 4.415 4.320 -0.001 0.000 0.252 277 K C -0.810 175.871 176.600 0.135 0.000 0.948 277 K CA -0.788 55.493 56.287 -0.011 0.000 0.827 277 K CB 1.266 33.708 32.500 -0.096 0.000 1.128 277 K HN 0.148 nan 8.250 nan 0.000 0.429 278 W N 5.076 126.377 121.300 0.002 0.000 2.510 278 W HA 0.144 4.803 4.660 -0.002 0.000 0.388 278 W C -0.523 176.090 176.519 0.157 0.000 1.092 278 W CA -0.760 56.639 57.345 0.091 0.000 1.562 278 W CB -0.578 28.912 29.460 0.050 0.000 1.603 278 W HN 0.418 nan 8.180 nan 0.000 0.396 279 F N 4.404 124.595 119.950 0.402 0.000 2.438 279 F HA 0.133 4.660 4.527 -0.001 0.000 0.360 279 F C 0.236 176.227 175.800 0.318 0.000 1.118 279 F CA -0.167 58.033 58.000 0.333 0.000 1.164 279 F CB 0.098 39.236 39.000 0.231 0.000 1.131 279 F HN -0.049 nan 8.300 nan 0.000 0.527 280 F N 5.670 125.805 119.950 0.309 0.000 2.405 280 F HA 0.574 5.100 4.527 -0.001 0.000 0.358 280 F C 0.616 176.549 175.800 0.222 0.000 1.151 280 F CA -0.115 58.058 58.000 0.287 0.000 1.161 280 F CB -0.169 38.960 39.000 0.215 0.000 1.245 280 F HN 0.346 nan 8.300 nan 0.000 0.545 281 I N 0.000 120.733 120.570 0.272 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494