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 1raa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 2 N N 0.024 118.739 118.700 0.025 0.000 2.415 2 N HA 0.416 5.154 4.740 -0.003 0.000 0.248 2 N C -2.025 173.545 175.510 0.100 0.000 1.271 2 N CA -0.495 52.592 53.050 0.061 0.000 0.913 2 N CB 0.284 38.813 38.487 0.069 0.000 1.129 2 N HN 0.169 nan 8.380 nan 0.000 0.444 3 P HA -0.147 nan 4.420 nan 0.000 0.216 3 P C 0.674 178.018 177.300 0.073 0.000 1.150 3 P CA 1.334 64.475 63.100 0.067 0.000 0.843 3 P CB 0.140 31.871 31.700 0.052 0.000 0.787 4 L N -3.756 117.517 121.223 0.084 0.000 2.607 4 L HA 0.112 4.450 4.340 -0.003 0.000 0.228 4 L C 0.727 177.632 176.870 0.058 0.000 1.123 4 L CA -0.627 54.248 54.840 0.060 0.000 0.890 4 L CB -0.554 41.540 42.059 0.058 0.000 1.103 4 L HN -0.038 nan 8.230 nan 0.000 0.468 5 Y N 2.563 122.861 120.300 -0.004 0.000 2.729 5 Y HA -0.130 4.417 4.550 -0.004 0.000 0.331 5 Y C 1.200 177.082 175.900 -0.031 0.000 1.208 5 Y CA 0.212 58.306 58.100 -0.011 0.000 1.521 5 Y CB 0.046 38.503 38.460 -0.005 0.000 1.233 5 Y HN 0.207 nan 8.280 nan 0.000 0.539 6 Q N 1.737 121.024 119.800 -0.854 0.000 2.416 6 Q HA -0.295 4.043 4.340 -0.003 0.000 0.235 6 Q C -0.335 175.407 176.000 -0.429 0.000 0.773 6 Q CA 1.143 56.545 55.803 -0.667 0.000 1.286 6 Q CB -0.787 27.513 28.738 -0.730 0.000 1.556 6 Q HN 0.743 nan 8.270 nan 0.000 0.650 7 K N 0.657 120.876 120.400 -0.302 0.000 2.118 7 K HA 0.269 4.587 4.320 -0.003 0.000 0.264 7 K C -0.035 176.424 176.600 -0.235 0.000 1.000 7 K CA -0.491 55.653 56.287 -0.239 0.000 0.929 7 K CB 0.580 33.029 32.500 -0.085 0.000 1.021 7 K HN 0.087 nan 8.250 nan 0.000 0.463 8 H N 2.356 121.412 119.070 -0.024 0.000 2.548 8 H HA 0.187 4.741 4.556 -0.003 0.000 0.331 8 H C -0.076 175.260 175.328 0.013 0.000 1.093 8 H CA -0.189 55.854 56.048 -0.008 0.000 1.367 8 H CB 0.833 30.588 29.762 -0.012 0.000 1.455 8 H HN 0.233 nan 8.280 nan 0.000 0.519 9 I N 5.386 126.044 120.570 0.147 0.000 2.442 9 I HA 0.092 4.260 4.170 -0.003 0.000 0.279 9 I C 1.007 177.191 176.117 0.113 0.000 1.081 9 I CA 0.130 61.499 61.300 0.115 0.000 1.197 9 I CB -0.048 38.022 38.000 0.117 0.000 1.394 9 I HN 0.570 nan 8.210 nan 0.000 0.488 10 I N 2.016 122.643 120.570 0.095 0.000 3.445 10 I HA 0.081 4.249 4.170 -0.003 0.000 0.288 10 I C 0.940 177.103 176.117 0.076 0.000 1.198 10 I CA 0.573 61.917 61.300 0.073 0.000 1.417 10 I CB 0.590 38.614 38.000 0.040 0.000 1.205 10 I HN 0.471 nan 8.210 nan 0.000 0.448 11 S N -0.400 115.345 115.700 0.075 0.000 2.546 11 S HA 0.375 4.843 4.470 -0.003 0.000 0.274 11 S C 0.677 175.325 174.600 0.081 0.000 1.121 11 S CA -0.623 57.624 58.200 0.078 0.000 0.887 11 S CB 1.314 64.549 63.200 0.058 0.000 1.094 11 S HN 0.035 nan 8.310 nan 0.000 0.474 12 I N 3.446 124.070 120.570 0.090 0.000 2.454 12 I HA -0.111 4.057 4.170 -0.003 0.000 0.254 12 I C 2.271 178.429 176.117 0.068 0.000 1.156 12 I CA 1.199 62.551 61.300 0.086 0.000 1.433 12 I CB -1.220 36.837 38.000 0.095 0.000 1.082 12 I HN 0.767 nan 8.210 nan 0.000 0.432 13 N N 0.734 119.470 118.700 0.061 0.000 2.223 13 N HA -0.183 4.555 4.740 -0.003 0.000 0.185 13 N C 0.832 176.362 175.510 0.034 0.000 1.016 13 N CA 1.104 54.182 53.050 0.045 0.000 0.863 13 N CB 0.153 38.664 38.487 0.041 0.000 0.983 13 N HN 0.318 nan 8.380 nan 0.000 0.429 14 D N 0.325 120.748 120.400 0.039 0.000 2.363 14 D HA 0.093 4.731 4.640 -0.003 0.000 0.220 14 D C 0.085 176.407 176.300 0.037 0.000 0.994 14 D CA 0.401 54.422 54.000 0.035 0.000 0.890 14 D CB 0.308 41.133 40.800 0.042 0.000 0.906 14 D HN 0.281 nan 8.370 nan 0.000 0.530 15 L N 0.725 121.973 121.223 0.042 0.000 2.322 15 L HA 0.313 4.651 4.340 -0.003 0.000 0.281 15 L C 0.715 177.599 176.870 0.024 0.000 1.014 15 L CA -0.809 54.056 54.840 0.042 0.000 0.815 15 L CB 1.897 43.993 42.059 0.062 0.000 1.247 15 L HN -0.168 nan 8.230 nan 0.000 0.421 16 S N 1.926 117.633 115.700 0.010 0.000 2.634 16 S HA 0.260 4.728 4.470 -0.003 0.000 0.261 16 S C 1.001 175.574 174.600 -0.045 0.000 1.271 16 S CA -0.557 57.630 58.200 -0.022 0.000 0.985 16 S CB 1.420 64.610 63.200 -0.016 0.000 0.968 16 S HN 0.735 nan 8.310 nan 0.000 0.568 17 R N 0.278 120.700 120.500 -0.130 0.000 2.091 17 R HA -0.136 4.202 4.340 -0.003 0.000 0.238 17 R C 1.173 177.445 176.300 -0.047 0.000 1.136 17 R CA 1.999 57.953 56.100 -0.243 0.000 0.959 17 R CB -0.561 29.485 30.300 -0.424 0.000 0.856 17 R HN 0.737 nan 8.270 nan 0.000 0.437 18 D N 0.506 120.895 120.400 -0.017 0.000 2.117 18 D HA -0.149 4.489 4.640 -0.003 0.000 0.197 18 D C 1.449 177.784 176.300 0.059 0.000 0.987 18 D CA 1.165 55.186 54.000 0.034 0.000 0.829 18 D CB -0.349 40.464 40.800 0.022 0.000 0.961 18 D HN 0.260 nan 8.370 nan 0.000 0.460 19 D N 0.683 121.112 120.400 0.049 0.000 2.104 19 D HA -0.112 4.526 4.640 -0.003 0.000 0.194 19 D C 2.417 178.774 176.300 0.094 0.000 0.994 19 D CA 0.484 54.523 54.000 0.065 0.000 0.830 19 D CB -0.375 40.458 40.800 0.054 0.000 0.959 19 D HN 0.250 nan 8.370 nan 0.000 0.452 20 L N 0.830 122.124 121.223 0.118 0.000 2.127 20 L HA -0.141 4.197 4.340 -0.003 0.000 0.211 20 L C 2.141 179.131 176.870 0.200 0.000 1.089 20 L CA 0.880 55.826 54.840 0.176 0.000 0.757 20 L CB -0.437 41.779 42.059 0.262 0.000 0.899 20 L HN 0.036 nan 8.230 nan 0.000 0.434 21 N N 0.104 118.927 118.700 0.205 0.000 2.270 21 N HA -0.126 4.612 4.740 -0.003 0.000 0.181 21 N C 1.890 177.480 175.510 0.133 0.000 1.016 21 N CA 0.976 54.140 53.050 0.190 0.000 0.870 21 N CB 0.035 38.635 38.487 0.189 0.000 0.979 21 N HN 0.209 nan 8.380 nan 0.000 0.431 22 L N 1.368 122.656 121.223 0.108 0.000 2.056 22 L HA -0.049 4.289 4.340 -0.003 0.000 0.207 22 L C 2.062 178.982 176.870 0.082 0.000 1.078 22 L CA 1.264 56.155 54.840 0.084 0.000 0.749 22 L CB -0.574 41.528 42.059 0.071 0.000 0.901 22 L HN -0.165 nan 8.230 nan 0.000 0.433 23 V N -0.434 119.532 119.914 0.088 0.000 2.295 23 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 23 V C 2.555 178.690 176.094 0.069 0.000 1.049 23 V CA 1.710 64.052 62.300 0.071 0.000 1.024 23 V CB -0.616 31.252 31.823 0.075 0.000 0.648 23 V HN 0.377 nan 8.190 nan 0.000 0.447 24 L N 0.209 121.506 121.223 0.124 0.000 2.141 24 L HA -0.057 4.281 4.340 -0.003 0.000 0.209 24 L C 2.521 179.504 176.870 0.190 0.000 1.094 24 L CA 2.040 56.997 54.840 0.196 0.000 0.763 24 L CB -1.170 41.035 42.059 0.242 0.000 0.908 24 L HN 0.286 nan 8.230 nan 0.000 0.437 25 A N -1.276 121.622 122.820 0.130 0.000 1.855 25 A HA -0.184 4.134 4.320 -0.003 0.000 0.215 25 A C 2.353 179.983 177.584 0.075 0.000 1.191 25 A CA 2.214 54.314 52.037 0.105 0.000 0.613 25 A CB -1.028 18.020 19.000 0.081 0.000 0.829 25 A HN 0.403 nan 8.150 nan 0.000 0.442 26 T N 0.626 115.211 114.554 0.051 0.000 2.684 26 T HA -0.073 4.275 4.350 -0.003 0.000 0.267 26 T C 2.194 176.894 174.700 0.001 0.000 1.036 26 T CA 1.724 63.842 62.100 0.029 0.000 1.148 26 T CB -0.538 68.347 68.868 0.029 0.000 0.863 26 T HN 0.597 nan 8.240 nan 0.000 0.436 27 A N 1.429 124.216 122.820 -0.055 0.000 1.978 27 A HA 0.137 4.455 4.320 -0.003 0.000 0.220 27 A C 2.634 180.109 177.584 -0.182 0.000 1.170 27 A CA 1.809 53.730 52.037 -0.193 0.000 0.636 27 A CB -1.032 17.673 19.000 -0.492 0.000 0.810 27 A HN 0.526 nan 8.150 nan 0.000 0.448 28 A N -0.087 122.743 122.820 0.017 0.000 1.930 28 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 28 A C 2.098 179.695 177.584 0.022 0.000 1.175 28 A CA 1.646 53.767 52.037 0.140 0.000 0.627 28 A CB -0.351 18.791 19.000 0.237 0.000 0.815 28 A HN 0.565 nan 8.150 nan 0.000 0.443 29 K N -0.292 120.118 120.400 0.016 0.000 2.025 29 K HA 0.005 4.323 4.320 -0.003 0.000 0.207 29 K C 1.822 178.414 176.600 -0.015 0.000 1.049 29 K CA 1.276 57.564 56.287 0.002 0.000 0.933 29 K CB -0.404 32.105 32.500 0.015 0.000 0.714 29 K HN 0.437 nan 8.250 nan 0.000 0.438 30 L N 1.350 122.572 121.223 -0.002 0.000 2.141 30 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 30 L C 2.661 179.519 176.870 -0.020 0.000 1.094 30 L CA 1.110 55.973 54.840 0.037 0.000 0.763 30 L CB -0.316 41.803 42.059 0.100 0.000 0.908 30 L HN 0.204 nan 8.230 nan 0.000 0.437 31 K N 0.409 120.665 120.400 -0.241 0.000 2.002 31 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 31 K C 2.162 178.553 176.600 -0.350 0.000 1.048 31 K CA 1.466 57.295 56.287 -0.763 0.000 0.930 31 K CB -0.103 31.874 32.500 -0.872 0.000 0.714 31 K HN 0.250 nan 8.250 nan 0.000 0.438 32 A N 0.992 123.705 122.820 -0.177 0.000 1.898 32 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 32 A C 0.428 177.982 177.584 -0.050 0.000 1.181 32 A CA 1.237 53.219 52.037 -0.092 0.000 0.620 32 A CB -0.092 18.878 19.000 -0.049 0.000 0.819 32 A HN 0.374 nan 8.150 nan 0.000 0.442 33 N N 0.216 118.898 118.700 -0.029 0.000 2.648 33 N HA 0.333 5.071 4.740 -0.003 0.000 0.261 33 N C -3.255 172.263 175.510 0.014 0.000 1.138 33 N CA -1.071 51.977 53.050 -0.004 0.000 0.804 33 N CB 1.306 39.794 38.487 0.001 0.000 1.237 33 N HN 0.034 nan 8.380 nan 0.000 0.532 34 P HA 0.117 nan 4.420 nan 0.000 0.268 34 P C -0.485 176.840 177.300 0.042 0.000 1.204 34 P CA 0.107 63.239 63.100 0.055 0.000 0.768 34 P CB 0.727 32.467 31.700 0.067 0.000 0.842 35 Q N 3.767 123.595 119.800 0.046 0.000 2.788 35 Q HA 0.198 4.536 4.340 -0.003 0.000 0.261 35 Q C -1.591 174.427 176.000 0.030 0.000 1.029 35 Q CA -1.400 54.422 55.803 0.032 0.000 0.848 35 Q CB 0.895 29.649 28.738 0.026 0.000 1.185 35 Q HN 0.369 nan 8.270 nan 0.000 0.482 36 P HA -0.124 nan 4.420 nan 0.000 0.236 36 P C -0.301 177.007 177.300 0.013 0.000 1.172 36 P CA 0.959 64.075 63.100 0.028 0.000 0.759 36 P CB 0.421 32.139 31.700 0.030 0.000 0.843 37 E N -1.226 118.974 120.200 0.000 0.000 2.876 37 E HA 0.097 4.445 4.350 -0.003 0.000 0.208 37 E C 1.027 177.606 176.600 -0.035 0.000 0.981 37 E CA -0.285 56.100 56.400 -0.025 0.000 1.174 37 E CB 0.088 29.771 29.700 -0.029 0.000 1.047 37 E HN -0.012 nan 8.360 nan 0.000 0.477 38 L N 0.296 121.512 121.223 -0.012 0.000 2.083 38 L HA -0.057 4.281 4.340 -0.003 0.000 0.209 38 L C 1.149 178.012 176.870 -0.013 0.000 1.083 38 L CA 1.900 56.737 54.840 -0.005 0.000 0.752 38 L CB 0.158 42.225 42.059 0.014 0.000 0.899 38 L HN 0.196 nan 8.230 nan 0.000 0.433 39 L N -0.079 121.134 121.223 -0.017 0.000 3.141 39 L HA 0.198 4.536 4.340 -0.003 0.000 0.267 39 L C 0.354 177.192 176.870 -0.054 0.000 1.281 39 L CA -0.316 54.516 54.840 -0.013 0.000 1.037 39 L CB -0.091 41.975 42.059 0.011 0.000 1.407 39 L HN 0.092 nan 8.230 nan 0.000 0.566 40 K N 0.626 120.947 120.400 -0.132 0.000 2.489 40 K HA -0.031 4.287 4.320 -0.003 0.000 0.278 40 K C 0.232 176.597 176.600 -0.392 0.000 1.000 40 K CA 0.563 56.680 56.287 -0.284 0.000 1.012 40 K CB 0.117 32.378 32.500 -0.399 0.000 0.903 40 K HN 0.365 nan 8.250 nan 0.000 0.485 41 H N -0.516 118.576 119.070 0.035 0.000 3.428 41 H HA -0.156 4.398 4.556 -0.003 0.000 0.204 41 H C -0.703 174.646 175.328 0.034 0.000 1.078 41 H CA 0.694 56.761 56.048 0.032 0.000 1.183 41 H CB -0.887 28.893 29.762 0.030 0.000 1.132 41 H HN 0.430 nan 8.280 nan 0.000 0.323 42 K N 1.151 121.600 120.400 0.081 0.000 2.130 42 K HA 0.564 4.882 4.320 -0.003 0.000 0.268 42 K C -0.553 176.081 176.600 0.056 0.000 0.983 42 K CA -0.495 55.833 56.287 0.070 0.000 0.893 42 K CB 1.777 34.306 32.500 0.047 0.000 1.066 42 K HN 0.029 nan 8.250 nan 0.000 0.450 43 V N 4.893 124.839 119.914 0.053 0.000 2.409 43 V HA 0.434 4.552 4.120 -0.003 0.000 0.291 43 V C -0.407 175.704 176.094 0.029 0.000 1.020 43 V CA -0.845 61.479 62.300 0.040 0.000 0.848 43 V CB 1.193 33.046 31.823 0.051 0.000 0.990 43 V HN 0.575 nan 8.190 nan 0.000 0.430 44 I N 3.617 124.189 120.570 0.003 0.000 2.498 44 I HA 0.712 4.880 4.170 -0.003 0.000 0.301 44 I C 0.546 176.647 176.117 -0.026 0.000 0.984 44 I CA -0.155 61.137 61.300 -0.013 0.000 1.204 44 I CB 1.799 39.781 38.000 -0.031 0.000 1.362 44 I HN 0.675 nan 8.210 nan 0.000 0.471 45 A N 3.437 126.235 122.820 -0.037 0.000 2.276 45 A HA 0.588 4.906 4.320 -0.003 0.000 0.316 45 A C -0.109 177.384 177.584 -0.152 0.000 1.229 45 A CA -0.361 51.639 52.037 -0.062 0.000 0.851 45 A CB 0.798 19.784 19.000 -0.023 0.000 1.165 45 A HN 0.574 nan 8.150 nan 0.000 0.513 46 S N 2.165 117.757 115.700 -0.180 0.000 2.665 46 S HA 0.284 4.752 4.470 -0.003 0.000 0.230 46 S C -0.458 173.914 174.600 -0.379 0.000 1.326 46 S CA -0.470 57.629 58.200 -0.168 0.000 1.055 46 S CB -0.857 62.318 63.200 -0.042 0.000 1.178 46 S HN 0.700 nan 8.310 nan 0.000 0.489 47 C N 5.773 124.695 119.300 -0.630 0.000 2.210 47 C HA 0.388 4.846 4.460 -0.003 0.000 0.377 47 C C -0.073 174.252 174.990 -1.107 0.000 1.037 47 C CA -0.771 57.531 59.018 -1.194 0.000 1.405 47 C CB -2.340 24.907 27.740 -0.822 0.000 1.802 47 C HN 0.747 nan 8.230 nan 0.000 0.495 48 F N 2.705 122.125 119.950 -0.884 0.000 2.351 48 F HA 0.315 4.840 4.527 -0.004 0.000 0.362 48 F C 0.907 176.576 175.800 -0.219 0.000 1.131 48 F CA -0.901 56.859 58.000 -0.400 0.000 1.187 48 F CB -0.017 38.840 39.000 -0.238 0.000 1.434 48 F HN 0.512 nan 8.300 nan 0.000 0.553 49 F N 0.277 120.287 119.950 0.099 0.000 2.546 49 F HA -0.052 4.473 4.527 -0.003 0.000 0.298 49 F C 1.175 176.998 175.800 0.038 0.000 1.120 49 F CA 0.497 58.586 58.000 0.148 0.000 1.456 49 F CB -0.160 38.844 39.000 0.007 0.000 1.088 49 F HN 0.306 nan 8.300 nan 0.000 0.572 50 E N 0.535 120.835 120.200 0.167 0.000 2.246 50 E HA 0.601 4.949 4.350 -0.003 0.000 0.266 50 E C -1.039 175.684 176.600 0.206 0.000 0.880 50 E CA -0.894 55.584 56.400 0.130 0.000 0.762 50 E CB 1.603 31.349 29.700 0.078 0.000 1.180 50 E HN -0.002 nan 8.360 nan 0.000 0.416 51 A N 3.013 125.925 122.820 0.154 0.000 2.363 51 A HA 0.466 4.784 4.320 -0.003 0.000 0.270 51 A C -0.189 177.469 177.584 0.123 0.000 1.121 51 A CA -0.122 51.996 52.037 0.135 0.000 0.800 51 A CB 0.960 20.005 19.000 0.074 0.000 1.052 51 A HN 0.405 nan 8.150 nan 0.000 0.493 52 S N 1.729 117.482 115.700 0.089 0.000 2.397 52 S HA 0.252 4.720 4.470 -0.003 0.000 0.190 52 S C 0.742 175.302 174.600 -0.067 0.000 1.100 52 S CA 0.047 58.285 58.200 0.064 0.000 1.150 52 S CB 0.113 63.420 63.200 0.178 0.000 1.302 52 S HN 0.699 nan 8.310 nan 0.000 0.417 53 T N 3.393 117.912 114.554 -0.058 0.000 2.737 53 T HA -0.124 4.224 4.350 -0.003 0.000 0.269 53 T C 1.842 176.497 174.700 -0.076 0.000 1.040 53 T CA 1.516 63.560 62.100 -0.093 0.000 1.142 53 T CB -0.171 68.669 68.868 -0.047 0.000 0.861 53 T HN 0.586 nan 8.240 nan 0.000 0.456 54 R N 0.036 120.529 120.500 -0.012 0.000 2.075 54 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 54 R C 2.535 178.858 176.300 0.039 0.000 1.126 54 R CA 1.512 57.624 56.100 0.020 0.000 0.963 54 R CB -0.281 30.052 30.300 0.056 0.000 0.858 54 R HN 0.282 nan 8.270 nan 0.000 0.435 55 T N -0.078 114.525 114.554 0.082 0.000 2.812 55 T HA -0.064 4.284 4.350 -0.003 0.000 0.264 55 T C 1.706 176.486 174.700 0.133 0.000 1.042 55 T CA 0.879 63.103 62.100 0.206 0.000 1.140 55 T CB -0.086 69.013 68.868 0.384 0.000 0.870 55 T HN 0.252 nan 8.240 nan 0.000 0.445 56 R N 0.614 120.954 120.500 -0.266 0.000 2.066 56 R HA 0.038 4.376 4.340 -0.003 0.000 0.232 56 R C 2.297 178.487 176.300 -0.183 0.000 1.131 56 R CA 1.036 56.764 56.100 -0.619 0.000 0.955 56 R CB -0.302 29.378 30.300 -1.033 0.000 0.851 56 R HN 0.327 nan 8.270 nan 0.000 0.432 57 L N -0.021 121.137 121.223 -0.110 0.000 2.141 57 L HA -0.119 4.219 4.340 -0.003 0.000 0.209 57 L C 2.550 179.426 176.870 0.010 0.000 1.094 57 L CA 1.179 55.996 54.840 -0.038 0.000 0.763 57 L CB -0.704 41.335 42.059 -0.034 0.000 0.908 57 L HN 0.303 nan 8.230 nan 0.000 0.437 58 S N -0.099 115.613 115.700 0.019 0.000 2.368 58 S HA -0.168 4.300 4.470 -0.003 0.000 0.225 58 S C 1.924 176.532 174.600 0.013 0.000 1.030 58 S CA 1.306 59.496 58.200 -0.015 0.000 0.999 58 S CB -0.174 63.001 63.200 -0.041 0.000 0.844 58 S HN 0.266 nan 8.310 nan 0.000 0.459 59 F N 1.747 121.689 119.950 -0.013 0.000 2.128 59 F HA 0.083 4.608 4.527 -0.003 0.000 0.295 59 F C 2.530 178.310 175.800 -0.034 0.000 1.100 59 F CA 1.420 59.423 58.000 0.006 0.000 1.260 59 F CB -0.443 38.606 39.000 0.082 0.000 1.009 59 F HN 0.274 nan 8.300 nan 0.000 0.476 60 E N -0.711 119.588 120.200 0.165 0.000 2.077 60 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 60 E C 2.088 178.707 176.600 0.032 0.000 0.989 60 E CA 1.857 58.270 56.400 0.021 0.000 0.800 60 E CB -0.397 29.314 29.700 0.018 0.000 0.746 60 E HN 0.316 nan 8.360 nan 0.000 0.452 61 T N 0.784 115.390 114.554 0.087 0.000 2.720 61 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 61 T C 2.138 176.857 174.700 0.032 0.000 1.037 61 T CA 1.351 63.502 62.100 0.085 0.000 1.144 61 T CB -0.208 68.673 68.868 0.022 0.000 0.864 61 T HN 0.049 nan 8.240 nan 0.000 0.444 62 S N 1.278 116.973 115.700 -0.007 0.000 2.359 62 S HA -0.097 4.371 4.470 -0.003 0.000 0.224 62 S C 2.110 176.713 174.600 0.005 0.000 1.035 62 S CA 1.327 59.509 58.200 -0.030 0.000 1.018 62 S CB -0.434 62.743 63.200 -0.038 0.000 0.876 62 S HN 0.415 nan 8.310 nan 0.000 0.448 63 M N 0.537 120.139 119.600 0.002 0.000 2.073 63 M HA -0.164 4.314 4.480 -0.003 0.000 0.258 63 M C 2.133 178.390 176.300 -0.072 0.000 1.070 63 M CA 1.518 56.779 55.300 -0.065 0.000 1.103 63 M CB -0.542 31.952 32.600 -0.176 0.000 1.321 63 M HN 0.333 nan 8.290 nan 0.000 0.405 64 H N -1.110 117.974 119.070 0.022 0.000 2.462 64 H HA -0.014 4.540 4.556 -0.003 0.000 0.292 64 H C 2.083 177.415 175.328 0.006 0.000 1.049 64 H CA 1.196 57.251 56.048 0.011 0.000 1.334 64 H CB -0.225 29.540 29.762 0.006 0.000 1.404 64 H HN 0.228 nan 8.280 nan 0.000 0.544 65 R N 0.430 120.999 120.500 0.115 0.000 2.235 65 R HA 0.042 4.380 4.340 -0.003 0.000 0.213 65 R C 1.522 177.855 176.300 0.056 0.000 1.059 65 R CA 0.359 56.500 56.100 0.067 0.000 0.997 65 R CB 0.038 30.355 30.300 0.029 0.000 0.884 65 R HN 0.206 nan 8.270 nan 0.000 0.462 66 L N -1.402 119.849 121.223 0.048 0.000 2.769 66 L HA 0.341 4.679 4.340 -0.003 0.000 0.240 66 L C 0.855 177.742 176.870 0.028 0.000 1.163 66 L CA 0.264 55.125 54.840 0.036 0.000 0.962 66 L CB 0.830 42.907 42.059 0.030 0.000 1.258 66 L HN 0.402 nan 8.230 nan 0.000 0.513 67 G N 0.349 109.177 108.800 0.047 0.000 2.159 67 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.256 67 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.256 67 G C 0.428 175.351 174.900 0.038 0.000 0.977 67 G CA 0.146 45.272 45.100 0.043 0.000 0.652 67 G HN 0.495 nan 8.290 nan 0.000 0.531 68 A N -0.190 122.646 122.820 0.027 0.000 2.313 68 A HA 0.812 5.130 4.320 -0.003 0.000 0.261 68 A C 0.879 178.476 177.584 0.021 0.000 1.090 68 A CA 0.844 52.886 52.037 0.009 0.000 0.807 68 A CB 0.660 19.651 19.000 -0.014 0.000 1.055 68 A HN 0.928 nan 8.150 nan 0.000 0.492 69 S N -1.284 114.434 115.700 0.030 0.000 2.652 69 S HA 0.599 5.067 4.470 -0.003 0.000 0.270 69 S C -0.490 174.098 174.600 -0.020 0.000 1.243 69 S CA -0.410 57.817 58.200 0.045 0.000 0.999 69 S CB 1.175 64.415 63.200 0.067 0.000 0.973 69 S HN 0.657 nan 8.310 nan 0.000 0.544 70 V N 2.093 122.006 119.914 -0.001 0.000 2.733 70 V HA 0.595 4.713 4.120 -0.003 0.000 0.306 70 V C -0.662 175.437 176.094 0.008 0.000 1.084 70 V CA -0.749 61.526 62.300 -0.042 0.000 0.905 70 V CB 1.660 33.410 31.823 -0.121 0.000 1.010 70 V HN 0.748 nan 8.190 nan 0.000 0.424 71 V N 1.189 121.104 119.914 0.003 0.000 2.914 71 V HA 1.160 5.278 4.120 -0.003 0.000 0.314 71 V C 0.150 176.244 176.094 -0.000 0.000 1.084 71 V CA 0.166 62.480 62.300 0.023 0.000 0.963 71 V CB 1.426 33.275 31.823 0.043 0.000 1.025 71 V HN 1.392 nan 8.190 nan 0.000 0.432 72 G N 1.517 110.324 108.800 0.013 0.000 2.356 72 G HA2 0.706 4.664 3.960 -0.003 0.000 0.281 72 G HA3 0.706 4.664 3.960 -0.003 0.000 0.281 72 G C -1.468 173.419 174.900 -0.021 0.000 1.246 72 G CA 0.117 45.155 45.100 -0.104 0.000 0.889 72 G HN 2.111 nan 8.290 nan 0.000 0.486 73 F N -2.034 117.905 119.950 -0.018 0.000 2.858 73 F HA 0.873 5.398 4.527 -0.003 0.000 0.319 73 F C -0.743 175.058 175.800 0.002 0.000 1.166 73 F CA -0.822 57.164 58.000 -0.023 0.000 0.899 73 F CB 1.355 40.327 39.000 -0.046 0.000 1.332 73 F HN 0.902 nan 8.300 nan 0.000 0.461 74 S N 0.158 115.991 115.700 0.221 0.000 2.536 74 S HA 0.572 5.040 4.470 -0.003 0.000 0.287 74 S C -2.237 172.517 174.600 0.256 0.000 1.101 74 S CA -0.370 57.952 58.200 0.204 0.000 0.950 74 S CB 1.532 64.779 63.200 0.079 0.000 1.056 74 S HN 0.961 nan 8.310 nan 0.000 0.481 75 D N 2.234 122.774 120.400 0.233 0.000 2.440 75 D HA 0.481 5.119 4.640 -0.003 0.000 0.252 75 D C -1.243 175.118 176.300 0.102 0.000 1.180 75 D CA -0.216 53.877 54.000 0.155 0.000 0.894 75 D CB 1.150 42.045 40.800 0.159 0.000 1.111 75 D HN 0.253 nan 8.370 nan 0.000 0.544 76 S N 1.951 117.692 115.700 0.069 0.000 2.454 76 S HA 0.640 5.108 4.470 -0.003 0.000 0.306 76 S C 0.170 174.789 174.600 0.031 0.000 1.100 76 S CA -0.443 57.785 58.200 0.047 0.000 1.087 76 S CB 1.537 64.759 63.200 0.038 0.000 1.019 76 S HN 0.887 nan 8.310 nan 0.000 0.480 77 A N 3.486 126.319 122.820 0.021 0.000 1.991 77 A HA -0.206 4.112 4.320 -0.003 0.000 0.257 77 A C 0.607 178.195 177.584 0.008 0.000 1.283 77 A CA 1.077 53.120 52.037 0.011 0.000 0.762 77 A CB -1.627 17.377 19.000 0.007 0.000 1.135 77 A HN 0.856 nan 8.150 nan 0.000 0.321 78 N N -1.785 116.918 118.700 0.006 0.000 3.465 78 N HA 0.229 4.967 4.740 -0.003 0.000 0.332 78 N C -0.608 174.892 175.510 -0.017 0.000 1.492 78 N CA -0.216 52.833 53.050 -0.001 0.000 0.867 78 N CB 0.608 39.102 38.487 0.011 0.000 1.899 78 N HN 0.677 nan 8.380 nan 0.000 0.502 79 T N 1.097 115.634 114.554 -0.029 0.000 2.270 79 T HA -0.170 4.178 4.350 -0.003 0.000 0.316 79 T C 1.182 175.802 174.700 -0.132 0.000 1.081 79 T CA 0.955 63.012 62.100 -0.071 0.000 3.303 79 T CB -0.927 67.903 68.868 -0.064 0.000 0.833 79 T HN 0.597 nan 8.240 nan 0.000 0.294 80 S N 1.487 117.127 115.700 -0.101 0.000 2.736 80 S HA -0.234 4.234 4.470 -0.003 0.000 0.347 80 S C 1.121 175.658 174.600 -0.105 0.000 1.380 80 S CA 1.393 59.536 58.200 -0.095 0.000 1.092 80 S CB -0.557 62.595 63.200 -0.080 0.000 1.167 80 S HN 0.714 nan 8.310 nan 0.000 0.444 81 L N 1.074 122.189 121.223 -0.181 0.000 2.375 81 L HA 0.480 4.818 4.340 -0.003 0.000 0.271 81 L C 1.763 178.647 176.870 0.024 0.000 1.107 81 L CA 1.464 56.247 54.840 -0.095 0.000 0.806 81 L CB 0.283 42.265 42.059 -0.129 0.000 1.146 81 L HN 0.626 nan 8.230 nan 0.000 0.447 82 G N 2.518 111.326 108.800 0.013 0.000 2.225 82 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.254 82 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.254 82 G C 1.345 176.218 174.900 -0.045 0.000 0.988 82 G CA 0.827 45.904 45.100 -0.039 0.000 0.625 82 G HN 0.766 nan 8.290 nan 0.000 0.527 83 K N 0.077 120.457 120.400 -0.034 0.000 3.026 83 K HA -0.384 3.934 4.320 -0.003 0.000 0.193 83 K C 0.811 177.391 176.600 -0.034 0.000 0.826 83 K CA 3.000 59.266 56.287 -0.035 0.000 0.869 83 K CB -0.308 32.170 32.500 -0.036 0.000 1.598 83 K HN 1.223 nan 8.250 nan 0.000 0.580 84 K N -2.013 118.362 120.400 -0.041 0.000 3.186 84 K HA -0.120 4.198 4.320 -0.003 0.000 0.992 84 K C -0.117 176.461 176.600 -0.038 0.000 1.173 84 K CA 0.327 56.590 56.287 -0.040 0.000 1.156 84 K CB -1.356 31.125 32.500 -0.032 0.000 3.174 84 K HN 0.733 nan 8.250 nan 0.000 0.166 85 G N 2.479 111.252 108.800 -0.045 0.000 3.246 85 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.196 85 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.196 85 G C -0.677 174.191 174.900 -0.053 0.000 2.019 85 G CA -0.114 44.960 45.100 -0.042 0.000 1.385 85 G HN 0.437 nan 8.290 nan 0.000 0.484 86 E N 3.447 123.615 120.200 -0.054 0.000 2.406 86 E HA 0.383 4.731 4.350 -0.003 0.000 0.258 86 E C 0.884 177.429 176.600 -0.092 0.000 1.043 86 E CA 0.631 56.992 56.400 -0.065 0.000 0.929 86 E CB 0.493 30.161 29.700 -0.053 0.000 0.969 86 E HN 0.619 nan 8.360 nan 0.000 0.462 87 T N 1.186 115.668 114.554 -0.120 0.000 2.860 87 T HA 0.040 4.388 4.350 -0.003 0.000 0.299 87 T C 1.457 176.030 174.700 -0.212 0.000 1.045 87 T CA -0.819 61.180 62.100 -0.168 0.000 1.071 87 T CB 0.863 69.609 68.868 -0.203 0.000 0.985 87 T HN 0.357 nan 8.240 nan 0.000 0.537 88 L N 1.759 122.827 121.223 -0.260 0.000 2.042 88 L HA 0.042 4.380 4.340 -0.003 0.000 0.210 88 L C 2.694 179.361 176.870 -0.338 0.000 1.076 88 L CA 2.291 56.946 54.840 -0.308 0.000 0.749 88 L CB -1.594 40.236 42.059 -0.381 0.000 0.893 88 L HN 0.922 nan 8.230 nan 0.000 0.432 89 A N -1.009 121.493 122.820 -0.530 0.000 1.978 89 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 89 A C 1.947 179.184 177.584 -0.577 0.000 1.170 89 A CA 2.082 53.533 52.037 -0.976 0.000 0.636 89 A CB -0.712 17.332 19.000 -1.593 0.000 0.810 89 A HN 0.560 nan 8.150 nan 0.000 0.448 90 D N -1.453 118.744 120.400 -0.338 0.000 2.271 90 D HA -0.000 4.638 4.640 -0.003 0.000 0.206 90 D C 1.987 178.213 176.300 -0.124 0.000 0.967 90 D CA 1.343 55.230 54.000 -0.187 0.000 0.867 90 D CB -0.394 40.325 40.800 -0.135 0.000 0.960 90 D HN 0.366 nan 8.370 nan 0.000 0.509 91 T N 1.525 116.015 114.554 -0.106 0.000 2.652 91 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 91 T C 1.942 176.631 174.700 -0.018 0.000 1.039 91 T CA 0.610 62.698 62.100 -0.021 0.000 1.153 91 T CB 0.035 68.937 68.868 0.057 0.000 0.863 91 T HN 0.062 nan 8.240 nan 0.000 0.428 92 I N 1.600 122.153 120.570 -0.029 0.000 2.163 92 I HA -0.098 4.070 4.170 -0.003 0.000 0.240 92 I C 2.693 178.804 176.117 -0.009 0.000 1.081 92 I CA 1.193 62.499 61.300 0.009 0.000 1.353 92 I CB -1.594 36.425 38.000 0.032 0.000 1.054 92 I HN 0.181 nan 8.210 nan 0.000 0.407 93 S N 0.679 116.378 115.700 -0.003 0.000 2.392 93 S HA -0.163 4.304 4.470 -0.003 0.000 0.232 93 S C 2.184 176.742 174.600 -0.070 0.000 1.041 93 S CA 1.435 59.643 58.200 0.014 0.000 1.026 93 S CB -0.426 62.792 63.200 0.031 0.000 0.845 93 S HN 0.268 nan 8.310 nan 0.000 0.465 94 V N 1.576 121.409 119.914 -0.135 0.000 2.273 94 V HA -0.024 4.094 4.120 -0.003 0.000 0.242 94 V C 2.041 177.817 176.094 -0.530 0.000 1.035 94 V CA 1.265 63.401 62.300 -0.275 0.000 1.013 94 V CB -0.530 31.153 31.823 -0.232 0.000 0.652 94 V HN 0.428 nan 8.190 nan 0.000 0.452 95 I N 1.508 121.824 120.570 -0.423 0.000 2.399 95 I HA -0.227 3.941 4.170 -0.003 0.000 0.254 95 I C 2.250 178.237 176.117 -0.217 0.000 1.146 95 I CA 1.828 62.891 61.300 -0.396 0.000 1.412 95 I CB -0.388 37.580 38.000 -0.053 0.000 1.076 95 I HN 0.466 nan 8.210 nan 0.000 0.432 96 S N -0.885 114.742 115.700 -0.122 0.000 2.607 96 S HA -0.040 4.428 4.470 -0.003 0.000 0.224 96 S C 1.538 176.129 174.600 -0.014 0.000 0.969 96 S CA 0.757 58.941 58.200 -0.028 0.000 0.927 96 S CB -0.725 62.481 63.200 0.011 0.000 0.772 96 S HN 0.566 nan 8.310 nan 0.000 0.533 97 T N -2.824 111.692 114.554 -0.063 0.000 3.040 97 T HA 0.270 4.618 4.350 -0.003 0.000 0.250 97 T C 0.994 175.809 174.700 0.192 0.000 1.058 97 T CA -0.226 61.898 62.100 0.040 0.000 0.988 97 T CB -0.351 68.538 68.868 0.036 0.000 0.993 97 T HN 0.369 nan 8.240 nan 0.000 0.519 98 Y N 2.187 122.511 120.300 0.039 0.000 2.441 98 Y HA 0.450 4.998 4.550 -0.003 0.000 0.288 98 Y C 1.419 177.339 175.900 0.034 0.000 1.118 98 Y CA -1.134 56.987 58.100 0.036 0.000 1.215 98 Y CB -0.447 38.037 38.460 0.040 0.000 1.118 98 Y HN 0.270 nan 8.280 nan 0.000 0.547 99 V N -2.666 117.366 119.914 0.198 0.000 3.204 99 V HA 0.495 4.613 4.120 -0.003 0.000 0.316 99 V C 0.329 176.470 176.094 0.080 0.000 1.160 99 V CA -0.751 61.622 62.300 0.122 0.000 1.044 99 V CB 1.945 33.829 31.823 0.103 0.000 1.136 99 V HN -0.052 nan 8.190 nan 0.000 0.455 100 D N 0.515 120.951 120.400 0.061 0.000 2.355 100 D HA 0.491 5.129 4.640 -0.003 0.000 0.206 100 D C 0.564 176.882 176.300 0.029 0.000 1.010 100 D CA 1.448 55.476 54.000 0.046 0.000 0.875 100 D CB 1.280 42.109 40.800 0.049 0.000 0.966 100 D HN 0.948 nan 8.370 nan 0.000 0.512 101 A N 0.252 123.087 122.820 0.025 0.000 2.604 101 A HA 0.658 4.976 4.320 -0.003 0.000 0.295 101 A C -1.561 176.024 177.584 0.002 0.000 1.067 101 A CA -0.580 51.465 52.037 0.014 0.000 0.683 101 A CB 1.328 20.336 19.000 0.013 0.000 1.281 101 A HN 0.003 nan 8.150 nan 0.000 0.407 102 I N 1.362 121.928 120.570 -0.007 0.000 2.418 102 I HA 0.432 4.600 4.170 -0.003 0.000 0.287 102 I C -0.855 175.201 176.117 -0.101 0.000 1.008 102 I CA -0.920 60.353 61.300 -0.046 0.000 1.104 102 I CB 2.001 39.994 38.000 -0.011 0.000 1.264 102 I HN 0.343 nan 8.210 nan 0.000 0.438 103 V N 7.547 127.334 119.914 -0.212 0.000 2.394 103 V HA 0.546 4.664 4.120 -0.003 0.000 0.282 103 V C 0.025 175.851 176.094 -0.447 0.000 1.031 103 V CA -0.412 61.666 62.300 -0.369 0.000 0.881 103 V CB 1.546 32.978 31.823 -0.652 0.000 0.982 103 V HN 0.751 nan 8.190 nan 0.000 0.451 104 M N 4.639 123.994 119.600 -0.409 0.000 2.484 104 M HA 0.748 5.226 4.480 -0.003 0.000 0.289 104 M C -1.095 174.930 176.300 -0.458 0.000 1.206 104 M CA -0.821 54.207 55.300 -0.454 0.000 0.892 104 M CB 2.735 35.264 32.600 -0.118 0.000 1.712 104 M HN 0.480 nan 8.290 nan 0.000 0.462 105 R N 1.440 121.616 120.500 -0.540 0.000 2.575 105 R HA 0.594 4.932 4.340 -0.003 0.000 0.293 105 R C -2.126 174.202 176.300 0.046 0.000 0.983 105 R CA -0.463 55.464 56.100 -0.288 0.000 0.887 105 R CB 1.881 31.928 30.300 -0.421 0.000 1.184 105 R HN 1.037 nan 8.270 nan 0.000 0.445 106 H N 3.697 122.784 119.070 0.027 0.000 2.851 106 H HA 0.364 4.918 4.556 -0.003 0.000 0.372 106 H C -2.039 173.309 175.328 0.034 0.000 1.158 106 H CA -1.842 54.267 56.048 0.101 0.000 1.159 106 H CB 2.689 32.477 29.762 0.042 0.000 1.757 106 H HN 0.368 nan 8.280 nan 0.000 0.546 107 P HA -0.063 nan 4.420 nan 0.000 0.226 107 P C -0.519 176.838 177.300 0.094 0.000 1.153 107 P CA 1.005 64.097 63.100 -0.014 0.000 0.777 107 P CB 0.397 32.053 31.700 -0.074 0.000 0.794 108 Q N -0.336 119.636 119.800 0.287 0.000 2.257 108 Q HA 0.332 4.670 4.340 -0.003 0.000 0.262 108 Q C -0.462 175.597 176.000 0.099 0.000 0.997 108 Q CA -0.847 55.049 55.803 0.155 0.000 0.873 108 Q CB 1.267 30.091 28.738 0.144 0.000 1.312 108 Q HN -0.053 nan 8.270 nan 0.000 0.450 109 E N -0.016 120.208 120.200 0.040 0.000 2.338 109 E HA 0.356 4.704 4.350 -0.003 0.000 0.272 109 E C 0.543 177.133 176.600 -0.017 0.000 1.029 109 E CA 0.906 57.318 56.400 0.020 0.000 0.872 109 E CB 0.788 30.500 29.700 0.021 0.000 1.015 109 E HN 0.811 nan 8.360 nan 0.000 0.417 110 G N 2.045 110.830 108.800 -0.026 0.000 2.159 110 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.256 110 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.256 110 G C 1.096 175.936 174.900 -0.101 0.000 0.977 110 G CA 0.515 45.585 45.100 -0.049 0.000 0.652 110 G HN 0.657 nan 8.290 nan 0.000 0.531 111 A N 0.146 122.866 122.820 -0.166 0.000 1.933 111 A HA 0.350 4.668 4.320 -0.003 0.000 0.218 111 A C 2.805 180.269 177.584 -0.200 0.000 1.175 111 A CA 2.651 54.489 52.037 -0.332 0.000 0.628 111 A CB -0.749 17.842 19.000 -0.682 0.000 0.814 111 A HN 1.814 nan 8.150 nan 0.000 0.444 112 A N -0.334 122.420 122.820 -0.110 0.000 1.898 112 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 112 A C 2.221 179.757 177.584 -0.080 0.000 1.181 112 A CA 1.718 53.713 52.037 -0.071 0.000 0.620 112 A CB -0.425 18.555 19.000 -0.033 0.000 0.819 112 A HN 0.545 nan 8.150 nan 0.000 0.442 113 R N -0.674 119.783 120.500 -0.071 0.000 2.092 113 R HA -0.026 4.312 4.340 -0.003 0.000 0.231 113 R C 2.032 178.290 176.300 -0.069 0.000 1.119 113 R CA 1.315 57.368 56.100 -0.078 0.000 0.970 113 R CB -0.435 29.832 30.300 -0.054 0.000 0.864 113 R HN 0.475 nan 8.270 nan 0.000 0.440 114 L N 0.472 121.669 121.223 -0.042 0.000 1.989 114 L HA -0.178 4.160 4.340 -0.003 0.000 0.211 114 L C 2.349 179.302 176.870 0.138 0.000 1.071 114 L CA 2.108 56.975 54.840 0.046 0.000 0.749 114 L CB -0.546 41.506 42.059 -0.011 0.000 0.890 114 L HN 0.306 nan 8.230 nan 0.000 0.431 115 A N -1.245 121.596 122.820 0.035 0.000 1.884 115 A HA -0.322 3.996 4.320 -0.003 0.000 0.219 115 A C 2.278 179.867 177.584 0.008 0.000 1.197 115 A CA 2.712 54.784 52.037 0.058 0.000 0.637 115 A CB -1.488 17.503 19.000 -0.015 0.000 0.827 115 A HN 0.530 nan 8.150 nan 0.000 0.450 116 T N 0.254 114.702 114.554 -0.176 0.000 2.755 116 T HA -0.220 4.128 4.350 -0.003 0.000 0.266 116 T C 1.407 175.946 174.700 -0.269 0.000 1.041 116 T CA 1.999 63.843 62.100 -0.427 0.000 1.147 116 T CB -0.431 68.145 68.868 -0.486 0.000 0.847 116 T HN 0.759 nan 8.240 nan 0.000 0.478 117 E N -0.989 119.074 120.200 -0.229 0.000 2.479 117 E HA 0.097 4.445 4.350 -0.003 0.000 0.193 117 E C 0.793 176.957 176.600 -0.727 0.000 1.049 117 E CA 0.358 56.487 56.400 -0.450 0.000 0.870 117 E CB 0.169 29.526 29.700 -0.570 0.000 0.944 117 E HN 0.557 nan 8.360 nan 0.000 0.492 118 F N -0.124 119.783 119.950 -0.072 0.000 2.784 118 F HA 0.067 4.592 4.527 -0.003 0.000 0.323 118 F C 1.983 177.760 175.800 -0.038 0.000 1.085 118 F CA 0.003 57.971 58.000 -0.053 0.000 1.196 118 F CB 0.620 39.584 39.000 -0.061 0.000 1.053 118 F HN -0.092 nan 8.300 nan 0.000 0.578 119 S N -0.587 115.160 115.700 0.078 0.000 2.650 119 S HA 0.421 4.889 4.470 -0.003 0.000 0.219 119 S C 1.624 176.262 174.600 0.063 0.000 0.960 119 S CA 0.317 58.563 58.200 0.076 0.000 0.925 119 S CB -0.831 62.422 63.200 0.089 0.000 0.775 119 S HN 0.568 nan 8.310 nan 0.000 0.525 120 G N 3.210 112.033 108.800 0.039 0.000 2.574 120 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.301 120 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.301 120 G C 0.216 175.139 174.900 0.037 0.000 1.166 120 G CA 0.434 45.550 45.100 0.027 0.000 0.971 120 G HN 0.624 nan 8.290 nan 0.000 0.542 121 N N 0.115 118.828 118.700 0.022 0.000 2.273 121 N HA 0.431 5.169 4.740 -0.003 0.000 0.231 121 N C -0.311 175.191 175.510 -0.014 0.000 1.134 121 N CA -0.018 53.029 53.050 -0.006 0.000 0.856 121 N CB 1.446 39.918 38.487 -0.025 0.000 1.068 121 N HN 0.395 nan 8.380 nan 0.000 0.510 122 V N 2.524 122.461 119.914 0.039 0.000 2.408 122 V HA 0.233 4.351 4.120 -0.003 0.000 0.267 122 V C -2.024 174.121 176.094 0.084 0.000 1.047 122 V CA -1.803 60.520 62.300 0.039 0.000 0.937 122 V CB 0.852 32.707 31.823 0.052 0.000 0.999 122 V HN 0.041 nan 8.190 nan 0.000 0.472 123 P HA 0.121 nan 4.420 nan 0.000 0.268 123 P C -0.594 176.806 177.300 0.167 0.000 1.204 123 P CA 0.235 63.326 63.100 -0.016 0.000 0.768 123 P CB 0.771 32.398 31.700 -0.121 0.000 0.842 124 V N 3.799 123.933 119.914 0.367 0.000 2.555 124 V HA 0.627 4.744 4.120 -0.003 0.000 0.302 124 V C -1.218 174.949 176.094 0.122 0.000 1.038 124 V CA -0.844 61.543 62.300 0.146 0.000 0.887 124 V CB 1.276 33.127 31.823 0.046 0.000 0.991 124 V HN 0.186 nan 8.190 nan 0.000 0.434 125 L N 4.708 125.961 121.223 0.050 0.000 2.333 125 L HA 0.545 4.883 4.340 -0.003 0.000 0.280 125 L C 0.016 176.904 176.870 0.030 0.000 1.004 125 L CA -0.370 54.514 54.840 0.074 0.000 0.820 125 L CB 1.623 43.754 42.059 0.121 0.000 1.247 125 L HN 0.760 nan 8.230 nan 0.000 0.416 126 N N 1.906 120.651 118.700 0.075 0.000 2.411 126 N HA 0.332 5.070 4.740 -0.003 0.000 0.259 126 N C 0.320 175.902 175.510 0.120 0.000 1.103 126 N CA 0.091 53.174 53.050 0.054 0.000 0.954 126 N CB 1.736 40.264 38.487 0.069 0.000 1.085 126 N HN 0.726 nan 8.380 nan 0.000 0.485 127 A N 2.209 125.033 122.820 0.006 0.000 2.387 127 A HA 0.539 4.857 4.320 -0.003 0.000 0.234 127 A C 0.639 178.108 177.584 -0.191 0.000 1.253 127 A CA 0.381 52.472 52.037 0.090 0.000 0.894 127 A CB -0.542 18.443 19.000 -0.024 0.000 0.963 127 A HN 0.830 nan 8.150 nan 0.000 0.508 128 G N 0.387 109.080 108.800 -0.179 0.000 2.306 128 G HA2 0.410 4.368 3.960 -0.003 0.000 0.340 128 G HA3 0.410 4.368 3.960 -0.003 0.000 0.340 128 G C -2.014 172.851 174.900 -0.058 0.000 1.630 128 G CA -0.186 44.777 45.100 -0.227 0.000 0.937 128 G HN 0.541 nan 8.290 nan 0.000 0.693 129 D N 0.755 121.154 120.400 -0.002 0.000 2.328 129 D HA 0.594 5.232 4.640 -0.003 0.000 0.243 129 D C 1.037 177.368 176.300 0.052 0.000 1.324 129 D CA 0.712 54.737 54.000 0.042 0.000 0.966 129 D CB 0.616 41.432 40.800 0.027 0.000 1.324 129 D HN 2.027 nan 8.370 nan 0.000 0.549 130 G N 2.604 111.440 108.800 0.059 0.000 2.574 130 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.286 130 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.286 130 G C 0.754 175.689 174.900 0.058 0.000 1.212 130 G CA 0.689 45.822 45.100 0.056 0.000 0.979 130 G HN 1.256 nan 8.290 nan 0.000 0.557 131 S N 0.683 116.424 115.700 0.069 0.000 2.614 131 S HA 0.242 4.710 4.470 -0.003 0.000 0.230 131 S C 1.274 175.941 174.600 0.112 0.000 0.952 131 S CA 1.000 59.257 58.200 0.094 0.000 0.949 131 S CB 0.444 63.715 63.200 0.119 0.000 0.786 131 S HN 0.884 nan 8.310 nan 0.000 0.478 132 N N 1.533 120.288 118.700 0.092 0.000 2.255 132 N HA 0.129 4.867 4.740 -0.003 0.000 0.192 132 N C 0.191 175.773 175.510 0.119 0.000 1.049 132 N CA 1.045 54.153 53.050 0.097 0.000 0.886 132 N CB 0.058 38.581 38.487 0.060 0.000 1.064 132 N HN 0.361 nan 8.380 nan 0.000 0.457 133 Q N -1.406 118.460 119.800 0.108 0.000 2.421 133 Q HA 0.384 4.722 4.340 -0.003 0.000 0.280 133 Q C -1.890 174.220 176.000 0.183 0.000 1.085 133 Q CA -0.591 55.295 55.803 0.138 0.000 0.807 133 Q CB 1.337 30.138 28.738 0.105 0.000 1.405 133 Q HN 0.455 nan 8.270 nan 0.000 0.419 134 H N 3.117 122.249 119.070 0.103 0.000 2.696 134 H HA 0.322 4.877 4.556 -0.003 0.000 0.221 134 H C -2.350 173.051 175.328 0.121 0.000 1.399 134 H CA -2.015 54.104 56.048 0.119 0.000 1.408 134 H CB 0.712 30.549 29.762 0.124 0.000 1.853 134 H HN 0.423 nan 8.280 nan 0.000 0.546 135 P HA -0.196 nan 4.420 nan 0.000 0.217 135 P C 1.500 178.876 177.300 0.127 0.000 1.158 135 P CA 2.633 65.832 63.100 0.165 0.000 0.887 135 P CB 0.114 31.908 31.700 0.157 0.000 0.792 136 T N -4.354 110.293 114.554 0.155 0.000 3.118 136 T HA -0.063 4.285 4.350 -0.003 0.000 0.260 136 T C 1.820 176.490 174.700 -0.051 0.000 1.139 136 T CA 0.649 62.780 62.100 0.052 0.000 1.085 136 T CB -0.460 68.440 68.868 0.054 0.000 0.934 136 T HN 0.038 nan 8.240 nan 0.000 0.518 137 Q N 1.636 121.332 119.800 -0.175 0.000 2.123 137 Q HA 0.049 4.387 4.340 -0.003 0.000 0.196 137 Q C 2.243 178.225 176.000 -0.029 0.000 0.958 137 Q CA 1.650 57.324 55.803 -0.216 0.000 0.841 137 Q CB -0.786 27.606 28.738 -0.577 0.000 0.915 137 Q HN 0.496 nan 8.270 nan 0.000 0.455 138 T N 1.230 115.784 114.554 -0.001 0.000 2.777 138 T HA -0.074 4.274 4.350 -0.003 0.000 0.266 138 T C 1.715 176.465 174.700 0.082 0.000 1.040 138 T CA 1.331 63.463 62.100 0.054 0.000 1.141 138 T CB -0.286 68.624 68.868 0.069 0.000 0.868 138 T HN 0.211 nan 8.240 nan 0.000 0.444 139 L N 0.929 122.200 121.223 0.080 0.000 2.079 139 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 139 L C 2.396 179.344 176.870 0.130 0.000 1.081 139 L CA 1.158 56.059 54.840 0.101 0.000 0.752 139 L CB -0.751 41.350 42.059 0.071 0.000 0.896 139 L HN 0.343 nan 8.230 nan 0.000 0.433 140 L N -3.774 117.513 121.223 0.107 0.000 2.395 140 L HA 0.048 4.386 4.340 -0.003 0.000 0.218 140 L C 1.678 178.682 176.870 0.223 0.000 1.130 140 L CA 1.253 56.200 54.840 0.178 0.000 0.826 140 L CB -0.683 41.441 42.059 0.108 0.000 0.941 140 L HN 0.002 nan 8.230 nan 0.000 0.451 141 D N 0.864 121.370 120.400 0.178 0.000 2.103 141 D HA -0.066 4.572 4.640 -0.003 0.000 0.199 141 D C 2.341 178.730 176.300 0.150 0.000 0.978 141 D CA 1.536 55.654 54.000 0.197 0.000 0.829 141 D CB -0.231 40.675 40.800 0.177 0.000 0.981 141 D HN 0.383 nan 8.370 nan 0.000 0.464 142 L N 0.054 121.349 121.223 0.119 0.000 2.042 142 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 142 L C 2.410 179.337 176.870 0.095 0.000 1.076 142 L CA 0.780 55.663 54.840 0.071 0.000 0.749 142 L CB -0.410 41.697 42.059 0.079 0.000 0.893 142 L HN -0.048 nan 8.230 nan 0.000 0.432 143 F N 0.935 120.916 119.950 0.051 0.000 2.091 143 F HA -0.279 4.246 4.527 -0.003 0.000 0.299 143 F C 2.502 178.350 175.800 0.079 0.000 1.103 143 F CA 2.165 60.203 58.000 0.064 0.000 1.228 143 F CB -0.620 38.438 39.000 0.096 0.000 0.984 143 F HN -0.027 nan 8.300 nan 0.000 0.477 144 T N 0.998 115.586 114.554 0.056 0.000 2.867 144 T HA -0.099 4.249 4.350 -0.003 0.000 0.268 144 T C 2.189 176.847 174.700 -0.070 0.000 1.057 144 T CA 1.562 63.675 62.100 0.021 0.000 1.136 144 T CB -0.333 68.680 68.868 0.241 0.000 0.874 144 T HN 0.258 nan 8.240 nan 0.000 0.466 145 I N 0.760 121.302 120.570 -0.048 0.000 2.252 145 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 145 I C 2.812 178.830 176.117 -0.165 0.000 1.102 145 I CA 1.240 62.485 61.300 -0.091 0.000 1.385 145 I CB -0.340 37.630 38.000 -0.049 0.000 1.064 145 I HN 0.253 nan 8.210 nan 0.000 0.414 146 Q N 1.054 120.742 119.800 -0.187 0.000 2.020 146 Q HA -0.291 4.046 4.340 -0.003 0.000 0.202 146 Q C 2.169 178.015 176.000 -0.258 0.000 0.982 146 Q CA 2.123 57.801 55.803 -0.209 0.000 0.838 146 Q CB -0.070 28.562 28.738 -0.177 0.000 0.899 146 Q HN 0.482 nan 8.270 nan 0.000 0.423 147 E N -0.665 119.304 120.200 -0.385 0.000 2.153 147 E HA -0.188 4.159 4.350 -0.003 0.000 0.194 147 E C 1.667 178.106 176.600 -0.267 0.000 0.988 147 E CA 1.797 57.977 56.400 -0.367 0.000 0.811 147 E CB -0.017 29.339 29.700 -0.574 0.000 0.746 147 E HN 0.542 nan 8.360 nan 0.000 0.466 148 T N -1.880 112.496 114.554 -0.297 0.000 2.939 148 T HA 0.001 4.349 4.350 -0.003 0.000 0.254 148 T C 1.806 176.335 174.700 -0.285 0.000 1.041 148 T CA 0.329 62.203 62.100 -0.377 0.000 1.142 148 T CB 0.067 68.586 68.868 -0.582 0.000 0.874 148 T HN 0.035 nan 8.240 nan 0.000 0.452 149 Q N 0.876 120.538 119.800 -0.230 0.000 2.354 149 Q HA 0.292 4.630 4.340 -0.003 0.000 0.203 149 Q C 2.057 177.963 176.000 -0.157 0.000 0.933 149 Q CA 0.997 56.690 55.803 -0.184 0.000 0.901 149 Q CB -0.062 28.579 28.738 -0.162 0.000 1.007 149 Q HN 0.791 nan 8.270 nan 0.000 0.495 150 G N 1.904 110.609 108.800 -0.157 0.000 2.195 150 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.246 150 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.246 150 G C 0.280 175.109 174.900 -0.118 0.000 0.984 150 G CA 0.425 45.449 45.100 -0.127 0.000 0.633 150 G HN 0.428 nan 8.290 nan 0.000 0.525 151 R N -1.414 119.003 120.500 -0.138 0.000 2.733 151 R HA 0.704 5.042 4.340 -0.003 0.000 0.272 151 R C -0.439 175.740 176.300 -0.201 0.000 1.029 151 R CA -1.037 54.977 56.100 -0.142 0.000 0.888 151 R CB 0.267 30.500 30.300 -0.111 0.000 1.251 151 R HN 0.207 nan 8.270 nan 0.000 0.464 152 L N 0.554 121.606 121.223 -0.286 0.000 2.965 152 L HA 0.404 4.742 4.340 -0.003 0.000 0.254 152 L C -1.060 175.619 176.870 -0.318 0.000 1.220 152 L CA -0.035 54.535 54.840 -0.449 0.000 1.023 152 L CB 0.184 41.640 42.059 -1.004 0.000 1.355 152 L HN 0.647 nan 8.230 nan 0.000 0.545 153 D N -1.039 119.276 120.400 -0.142 0.000 2.645 153 D HA 0.320 4.958 4.640 -0.003 0.000 0.228 153 D C -0.242 176.023 176.300 -0.059 0.000 1.148 153 D CA -0.630 53.355 54.000 -0.026 0.000 0.860 153 D CB 0.926 41.748 40.800 0.038 0.000 1.548 153 D HN -0.103 nan 8.370 nan 0.000 0.460 154 N N 0.601 119.270 118.700 -0.050 0.000 2.740 154 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 154 N C -1.134 174.300 175.510 -0.125 0.000 1.062 154 N CA 0.611 53.615 53.050 -0.076 0.000 0.704 154 N CB -0.987 37.457 38.487 -0.071 0.000 0.968 154 N HN 0.432 nan 8.380 nan 0.000 0.547 155 L N 0.323 121.470 121.223 -0.126 0.000 2.331 155 L HA 0.348 4.686 4.340 -0.003 0.000 0.275 155 L C 0.641 177.475 176.870 -0.060 0.000 1.022 155 L CA -0.632 54.130 54.840 -0.130 0.000 0.812 155 L CB 1.317 43.299 42.059 -0.128 0.000 1.257 155 L HN 0.144 nan 8.230 nan 0.000 0.435 156 H N 2.133 121.145 119.070 -0.096 0.000 2.685 156 H HA 0.366 4.919 4.556 -0.004 0.000 0.286 156 H C -0.927 174.419 175.328 0.031 0.000 1.102 156 H CA -0.736 55.306 56.048 -0.010 0.000 1.254 156 H CB 1.368 31.199 29.762 0.115 0.000 1.397 156 H HN 0.176 nan 8.280 nan 0.000 0.473 157 V N 2.992 122.953 119.914 0.078 0.000 2.417 157 V HA 0.472 4.590 4.120 -0.003 0.000 0.291 157 V C -0.013 176.246 176.094 0.275 0.000 1.024 157 V CA -0.697 61.678 62.300 0.126 0.000 0.861 157 V CB 1.411 33.265 31.823 0.052 0.000 0.985 157 V HN 0.816 nan 8.190 nan 0.000 0.436 158 A N 6.225 129.196 122.820 0.252 0.000 2.288 158 A HA 0.873 5.191 4.320 -0.003 0.000 0.320 158 A C -0.552 177.203 177.584 0.284 0.000 1.217 158 A CA -0.541 51.655 52.037 0.266 0.000 0.840 158 A CB 0.900 19.957 19.000 0.096 0.000 1.179 158 A HN 0.820 nan 8.150 nan 0.000 0.504 159 M N 2.811 122.623 119.600 0.353 0.000 2.268 159 M HA 0.514 4.992 4.480 -0.003 0.000 0.344 159 M C -1.148 175.345 176.300 0.321 0.000 1.106 159 M CA -0.310 55.214 55.300 0.372 0.000 1.010 159 M CB 1.857 34.709 32.600 0.421 0.000 1.649 159 M HN 0.427 nan 8.290 nan 0.000 0.443 160 V N 3.008 123.069 119.914 0.244 0.000 2.735 160 V HA 0.966 5.084 4.120 -0.003 0.000 0.310 160 V C 0.378 176.560 176.094 0.147 0.000 1.061 160 V CA 0.108 62.526 62.300 0.196 0.000 0.913 160 V CB 1.351 33.261 31.823 0.145 0.000 1.005 160 V HN 1.096 nan 8.190 nan 0.000 0.428 161 G N 3.690 112.586 108.800 0.160 0.000 2.637 161 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.211 161 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.211 161 G C -0.646 174.280 174.900 0.044 0.000 1.213 161 G CA 0.098 45.246 45.100 0.081 0.000 1.207 161 G HN 0.747 nan 8.290 nan 0.000 0.559 162 D N 2.087 122.508 120.400 0.035 0.000 2.468 162 D HA 0.495 5.133 4.640 -0.003 0.000 0.218 162 D C 1.793 178.105 176.300 0.019 0.000 1.155 162 D CA -0.287 53.737 54.000 0.039 0.000 0.924 162 D CB 0.014 40.867 40.800 0.089 0.000 1.029 162 D HN 0.356 nan 8.370 nan 0.000 0.515 163 L N 2.623 123.838 121.223 -0.014 0.000 2.341 163 L HA 0.040 4.378 4.340 -0.003 0.000 0.214 163 L C 2.288 179.124 176.870 -0.057 0.000 1.115 163 L CA 0.278 55.092 54.840 -0.045 0.000 0.820 163 L CB -0.059 41.936 42.059 -0.107 0.000 0.944 163 L HN 0.301 nan 8.230 nan 0.000 0.452 164 K N 0.300 120.605 120.400 -0.158 0.000 2.097 164 K HA -0.151 4.167 4.320 -0.003 0.000 0.205 164 K C 1.280 177.684 176.600 -0.325 0.000 1.050 164 K CA 1.562 57.644 56.287 -0.342 0.000 0.938 164 K CB 0.150 32.249 32.500 -0.669 0.000 0.718 164 K HN 0.232 nan 8.250 nan 0.000 0.442 165 Y N -1.074 119.254 120.300 0.046 0.000 2.527 165 Y HA 0.294 4.842 4.550 -0.003 0.000 0.247 165 Y C 0.760 176.569 175.900 -0.152 0.000 1.138 165 Y CA -0.426 57.665 58.100 -0.015 0.000 1.228 165 Y CB 0.547 39.017 38.460 0.017 0.000 1.252 165 Y HN -0.058 nan 8.280 nan 0.000 0.531 166 G N 2.750 111.509 108.800 -0.067 0.000 2.327 166 G HA2 0.010 3.968 3.960 -0.003 0.000 0.278 166 G HA3 0.010 3.968 3.960 -0.003 0.000 0.278 166 G C 1.285 175.982 174.900 -0.338 0.000 1.145 166 G CA -0.265 44.775 45.100 -0.100 0.000 1.097 166 G HN 0.372 nan 8.290 nan 0.000 0.430 167 R N 1.751 122.134 120.500 -0.194 0.000 2.120 167 R HA -0.150 4.187 4.340 -0.003 0.000 0.234 167 R C 1.987 178.264 176.300 -0.038 0.000 1.123 167 R CA 2.099 58.103 56.100 -0.160 0.000 0.975 167 R CB -1.072 29.254 30.300 0.043 0.000 0.866 167 R HN 0.519 nan 8.270 nan 0.000 0.446 168 T N -0.501 114.082 114.554 0.048 0.000 2.915 168 T HA -0.059 4.289 4.350 -0.003 0.000 0.269 168 T C 2.066 176.802 174.700 0.061 0.000 1.071 168 T CA 1.169 63.331 62.100 0.103 0.000 1.132 168 T CB -0.482 68.499 68.868 0.188 0.000 0.878 168 T HN 0.239 nan 8.240 nan 0.000 0.479 169 V N -0.986 118.949 119.914 0.034 0.000 2.871 169 V HA 0.008 4.126 4.120 -0.003 0.000 0.256 169 V C 2.254 178.369 176.094 0.035 0.000 1.082 169 V CA 1.012 63.322 62.300 0.016 0.000 1.105 169 V CB -1.296 30.570 31.823 0.072 0.000 0.713 169 V HN 0.577 nan 8.190 nan 0.000 0.473 170 H N 0.802 119.838 119.070 -0.057 0.000 2.333 170 H HA -0.047 4.507 4.556 -0.004 0.000 0.302 170 H C 2.696 177.990 175.328 -0.056 0.000 1.075 170 H CA 1.289 57.278 56.048 -0.098 0.000 1.348 170 H CB 0.027 29.782 29.762 -0.012 0.000 1.393 170 H HN 0.447 nan 8.280 nan 0.000 0.509 171 S N 0.938 116.720 115.700 0.137 0.000 2.353 171 S HA -0.147 4.321 4.470 -0.003 0.000 0.222 171 S C 2.129 176.755 174.600 0.043 0.000 1.035 171 S CA 0.989 59.246 58.200 0.094 0.000 1.025 171 S CB -0.337 62.924 63.200 0.101 0.000 0.902 171 S HN 0.145 nan 8.310 nan 0.000 0.440 172 L N 1.540 122.759 121.223 -0.008 0.000 2.131 172 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 172 L C 2.229 179.087 176.870 -0.020 0.000 1.092 172 L CA 1.647 56.460 54.840 -0.045 0.000 0.759 172 L CB -1.033 40.896 42.059 -0.216 0.000 0.903 172 L HN 0.273 nan 8.230 nan 0.000 0.435 173 T N -1.737 112.768 114.554 -0.082 0.000 2.812 173 T HA -0.190 4.158 4.350 -0.003 0.000 0.264 173 T C 1.800 176.457 174.700 -0.072 0.000 1.042 173 T CA 1.261 63.244 62.100 -0.195 0.000 1.140 173 T CB -0.126 68.541 68.868 -0.335 0.000 0.870 173 T HN 0.310 nan 8.240 nan 0.000 0.445 174 Q N 0.703 120.487 119.800 -0.027 0.000 2.077 174 Q HA -0.122 4.216 4.340 -0.003 0.000 0.206 174 Q C 2.498 178.542 176.000 0.073 0.000 0.989 174 Q CA 1.908 57.724 55.803 0.022 0.000 0.853 174 Q CB -0.354 28.412 28.738 0.046 0.000 0.907 174 Q HN 0.585 nan 8.270 nan 0.000 0.418 175 A N -0.107 122.777 122.820 0.106 0.000 1.854 175 A HA -0.103 4.215 4.320 -0.003 0.000 0.214 175 A C 1.948 179.710 177.584 0.296 0.000 1.192 175 A CA 0.919 53.061 52.037 0.175 0.000 0.611 175 A CB -0.663 18.443 19.000 0.175 0.000 0.832 175 A HN 0.384 nan 8.150 nan 0.000 0.442 176 L N -0.528 120.867 121.223 0.287 0.000 2.353 176 L HA -0.143 4.195 4.340 -0.003 0.000 0.220 176 L C 2.485 179.616 176.870 0.435 0.000 1.133 176 L CA 0.664 55.742 54.840 0.397 0.000 0.798 176 L CB -0.204 42.101 42.059 0.409 0.000 0.922 176 L HN 0.455 nan 8.230 nan 0.000 0.445 177 A N -0.968 122.034 122.820 0.304 0.000 2.278 177 A HA -0.006 4.312 4.320 -0.003 0.000 0.212 177 A C 1.940 179.587 177.584 0.105 0.000 1.213 177 A CA 0.218 52.392 52.037 0.229 0.000 0.840 177 A CB -0.141 18.951 19.000 0.153 0.000 0.866 177 A HN 0.271 nan 8.150 nan 0.000 0.489 178 K N -1.110 119.303 120.400 0.021 0.000 2.361 178 K HA 0.186 4.504 4.320 -0.003 0.000 0.196 178 K C -0.435 175.935 176.600 -0.384 0.000 1.039 178 K CA 0.265 56.420 56.287 -0.220 0.000 1.001 178 K CB 0.096 32.374 32.500 -0.369 0.000 0.795 178 K HN 0.494 nan 8.250 nan 0.000 0.495 179 F N 0.938 120.924 119.950 0.060 0.000 2.362 179 F HA 0.232 4.757 4.527 -0.004 0.000 0.340 179 F C 0.517 176.338 175.800 0.035 0.000 1.088 179 F CA -0.862 57.163 58.000 0.042 0.000 1.096 179 F CB 0.657 39.678 39.000 0.036 0.000 1.486 179 F HN -0.188 nan 8.300 nan 0.000 0.500 180 D N -0.610 119.926 120.400 0.226 0.000 2.498 180 D HA 0.390 5.028 4.640 -0.003 0.000 0.247 180 D C 0.369 176.711 176.300 0.070 0.000 1.070 180 D CA 0.048 54.115 54.000 0.111 0.000 0.842 180 D CB 1.804 42.652 40.800 0.079 0.000 1.361 180 D HN 0.774 nan 8.370 nan 0.000 0.484 181 G N 2.113 110.939 108.800 0.044 0.000 2.160 181 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.251 181 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.251 181 G C 0.214 175.089 174.900 -0.041 0.000 1.008 181 G CA -0.329 44.774 45.100 0.006 0.000 0.724 181 G HN 0.466 nan 8.290 nan 0.000 0.514 182 N N 0.079 118.735 118.700 -0.074 0.000 2.525 182 N HA 0.448 5.186 4.740 -0.003 0.000 0.271 182 N C 0.321 175.586 175.510 -0.409 0.000 1.194 182 N CA -0.013 52.881 53.050 -0.260 0.000 0.964 182 N CB 0.866 39.167 38.487 -0.309 0.000 1.126 182 N HN 0.466 nan 8.380 nan 0.000 0.452 183 R N 1.680 121.865 120.500 -0.524 0.000 2.534 183 R HA 0.381 4.719 4.340 -0.003 0.000 0.301 183 R C -1.334 174.500 176.300 -0.776 0.000 0.961 183 R CA -0.484 55.310 56.100 -0.511 0.000 0.871 183 R CB 0.670 30.738 30.300 -0.387 0.000 1.170 183 R HN 0.326 nan 8.270 nan 0.000 0.446 184 F N 3.632 123.351 119.950 -0.385 0.000 2.458 184 F HA 0.417 4.943 4.527 -0.002 0.000 0.336 184 F C -0.690 174.677 175.800 -0.721 0.000 1.114 184 F CA -0.542 57.152 58.000 -0.510 0.000 0.987 184 F CB 1.324 39.956 39.000 -0.613 0.000 1.130 184 F HN 0.374 nan 8.300 nan 0.000 0.458 185 Y N 3.097 123.301 120.300 -0.160 0.000 2.328 185 Y HA 0.535 5.082 4.550 -0.004 0.000 0.336 185 Y C -1.016 174.903 175.900 0.031 0.000 0.960 185 Y CA -1.029 57.066 58.100 -0.008 0.000 1.134 185 Y CB 1.013 39.477 38.460 0.006 0.000 1.166 185 Y HN 0.318 nan 8.280 nan 0.000 0.464 186 F N 4.440 124.642 119.950 0.419 0.000 2.403 186 F HA 0.529 5.055 4.527 -0.002 0.000 0.355 186 F C -0.491 175.460 175.800 0.252 0.000 1.119 186 F CA -1.369 56.789 58.000 0.262 0.000 1.007 186 F CB 0.804 39.895 39.000 0.152 0.000 1.194 186 F HN 0.271 nan 8.300 nan 0.000 0.443 187 I N 3.669 124.482 120.570 0.405 0.000 2.359 187 I HA 0.715 4.883 4.170 -0.003 0.000 0.284 187 I C -0.201 176.140 176.117 0.374 0.000 1.018 187 I CA -0.265 61.222 61.300 0.312 0.000 1.173 187 I CB 0.976 39.075 38.000 0.166 0.000 1.326 187 I HN 0.680 nan 8.210 nan 0.000 0.462 188 A N 7.731 130.797 122.820 0.410 0.000 2.572 188 A HA 0.857 5.175 4.320 -0.003 0.000 0.295 188 A C -2.855 174.879 177.584 0.250 0.000 1.072 188 A CA -1.478 50.735 52.037 0.294 0.000 0.691 188 A CB 1.494 20.570 19.000 0.126 0.000 1.291 188 A HN 0.372 nan 8.150 nan 0.000 0.404 189 P HA 0.074 nan 4.420 nan 0.000 0.267 189 P C -0.020 177.256 177.300 -0.040 0.000 1.209 189 P CA 0.199 63.186 63.100 -0.188 0.000 0.763 189 P CB 0.656 32.146 31.700 -0.351 0.000 0.816 190 D N 3.173 123.579 120.400 0.010 0.000 2.357 190 D HA -0.196 4.442 4.640 -0.003 0.000 0.216 190 D C 1.270 177.562 176.300 -0.012 0.000 0.973 190 D CA 1.120 55.128 54.000 0.013 0.000 0.912 190 D CB -0.405 40.414 40.800 0.032 0.000 0.900 190 D HN 0.375 nan 8.370 nan 0.000 0.501 191 A N 0.229 123.035 122.820 -0.023 0.000 2.119 191 A HA 0.140 4.458 4.320 -0.003 0.000 0.216 191 A C 1.959 179.531 177.584 -0.020 0.000 1.152 191 A CA 0.223 52.253 52.037 -0.012 0.000 0.708 191 A CB -0.189 18.810 19.000 -0.001 0.000 0.805 191 A HN 0.302 nan 8.150 nan 0.000 0.460 192 L N -0.097 121.100 121.223 -0.044 0.000 3.168 192 L HA 0.429 4.767 4.340 -0.003 0.000 0.277 192 L C 0.333 177.144 176.870 -0.098 0.000 1.308 192 L CA -0.444 54.357 54.840 -0.066 0.000 0.976 192 L CB 0.497 42.539 42.059 -0.028 0.000 1.383 192 L HN 0.277 nan 8.230 nan 0.000 0.572 193 A N 0.545 123.295 122.820 -0.116 0.000 2.303 193 A HA 0.597 4.915 4.320 -0.003 0.000 0.317 193 A C 0.047 177.491 177.584 -0.234 0.000 1.149 193 A CA -0.611 51.346 52.037 -0.133 0.000 0.822 193 A CB 0.805 19.750 19.000 -0.091 0.000 1.131 193 A HN 0.294 nan 8.150 nan 0.000 0.493 194 M N 2.596 121.997 119.600 -0.331 0.000 2.256 194 M HA 0.090 4.568 4.480 -0.003 0.000 0.392 194 M C -2.229 173.776 176.300 -0.491 0.000 1.406 194 M CA -1.149 53.834 55.300 -0.527 0.000 0.861 194 M CB -0.619 31.411 32.600 -0.950 0.000 1.977 194 M HN 0.357 nan 8.290 nan 0.000 0.492 195 P HA 0.084 nan 4.420 nan 0.000 0.272 195 P C -0.216 176.842 177.300 -0.403 0.000 1.230 195 P CA -0.228 62.633 63.100 -0.398 0.000 0.788 195 P CB 0.513 31.997 31.700 -0.360 0.000 0.949 196 Q N 1.444 121.113 119.800 -0.217 0.000 2.181 196 Q HA -0.218 4.120 4.340 -0.003 0.000 0.205 196 Q C 1.835 177.735 176.000 -0.167 0.000 0.980 196 Q CA 1.874 57.572 55.803 -0.174 0.000 0.862 196 Q CB -1.083 27.614 28.738 -0.067 0.000 0.905 196 Q HN 0.642 nan 8.270 nan 0.000 0.429 197 Y N -1.669 118.516 120.300 -0.193 0.000 2.256 197 Y HA -0.146 4.402 4.550 -0.003 0.000 0.288 197 Y C 1.577 177.348 175.900 -0.216 0.000 1.155 197 Y CA 0.959 58.954 58.100 -0.176 0.000 1.203 197 Y CB -0.411 37.954 38.460 -0.158 0.000 0.980 197 Y HN 0.053 nan 8.280 nan 0.000 0.530 198 I N 0.730 120.813 120.570 -0.813 0.000 2.252 198 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 198 I C 2.447 178.282 176.117 -0.470 0.000 1.102 198 I CA 1.197 62.086 61.300 -0.685 0.000 1.385 198 I CB -0.898 36.592 38.000 -0.851 0.000 1.064 198 I HN 0.408 nan 8.210 nan 0.000 0.414 199 L N 0.233 121.136 121.223 -0.533 0.000 1.988 199 L HA -0.228 4.110 4.340 -0.003 0.000 0.207 199 L C 2.314 179.042 176.870 -0.237 0.000 1.071 199 L CA 1.458 55.956 54.840 -0.570 0.000 0.744 199 L CB -0.843 40.829 42.059 -0.646 0.000 0.893 199 L HN 0.164 nan 8.230 nan 0.000 0.433 200 D N -0.088 120.239 120.400 -0.122 0.000 2.126 200 D HA -0.268 4.370 4.640 -0.003 0.000 0.190 200 D C 2.109 178.407 176.300 -0.004 0.000 1.001 200 D CA 1.355 55.348 54.000 -0.011 0.000 0.841 200 D CB -0.285 40.516 40.800 0.002 0.000 0.949 200 D HN 0.160 nan 8.370 nan 0.000 0.446 201 M N 0.408 119.990 119.600 -0.031 0.000 2.082 201 M HA -0.183 4.295 4.480 -0.003 0.000 0.258 201 M C 2.026 178.330 176.300 0.008 0.000 1.069 201 M CA 1.394 56.690 55.300 -0.008 0.000 1.102 201 M CB -0.585 32.003 32.600 -0.019 0.000 1.336 201 M HN 0.066 nan 8.290 nan 0.000 0.404 202 L N -0.278 120.927 121.223 -0.030 0.000 2.131 202 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 202 L C 2.006 178.971 176.870 0.158 0.000 1.092 202 L CA 1.168 56.035 54.840 0.045 0.000 0.759 202 L CB -0.933 41.096 42.059 -0.051 0.000 0.903 202 L HN 0.289 nan 8.230 nan 0.000 0.435 203 D N -0.232 120.271 120.400 0.172 0.000 2.162 203 D HA -0.125 4.513 4.640 -0.003 0.000 0.203 203 D C 2.093 178.464 176.300 0.117 0.000 0.967 203 D CA 0.741 54.861 54.000 0.199 0.000 0.840 203 D CB 0.102 41.021 40.800 0.199 0.000 0.972 203 D HN 0.348 nan 8.370 nan 0.000 0.482 204 E N 0.832 121.082 120.200 0.082 0.000 2.058 204 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 204 E C 1.562 178.197 176.600 0.058 0.000 0.997 204 E CA 0.898 57.334 56.400 0.059 0.000 0.801 204 E CB 0.006 29.732 29.700 0.043 0.000 0.746 204 E HN 0.217 nan 8.360 nan 0.000 0.450 205 K N -0.364 120.076 120.400 0.067 0.000 2.555 205 K HA 0.011 4.329 4.320 -0.003 0.000 0.193 205 K C 0.838 177.483 176.600 0.075 0.000 1.032 205 K CA 0.417 56.743 56.287 0.065 0.000 1.004 205 K CB 0.212 32.755 32.500 0.071 0.000 0.804 205 K HN 0.252 nan 8.250 nan 0.000 0.496 206 G N 1.998 110.850 108.800 0.086 0.000 2.249 206 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.273 206 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.273 206 G C -0.004 174.958 174.900 0.104 0.000 1.036 206 G CA -0.028 45.121 45.100 0.082 0.000 0.824 206 G HN 0.233 nan 8.290 nan 0.000 0.504 207 I N 0.889 121.559 120.570 0.168 0.000 2.472 207 I HA 0.561 4.729 4.170 -0.003 0.000 0.290 207 I C 0.982 177.252 176.117 0.254 0.000 1.016 207 I CA -0.076 61.347 61.300 0.204 0.000 1.348 207 I CB 1.578 39.754 38.000 0.293 0.000 1.417 207 I HN 0.324 nan 8.210 nan 0.000 0.521 208 A N 7.566 130.465 122.820 0.131 0.000 2.366 208 A HA 0.603 4.921 4.320 -0.003 0.000 0.272 208 A C -0.832 176.811 177.584 0.099 0.000 1.135 208 A CA -0.284 51.762 52.037 0.014 0.000 0.804 208 A CB 0.249 19.188 19.000 -0.101 0.000 1.064 208 A HN 0.792 nan 8.150 nan 0.000 0.499 209 W N 0.578 121.823 121.300 -0.092 0.000 3.074 209 W HA 0.716 5.375 4.660 -0.003 0.000 0.332 209 W C -1.096 175.338 176.519 -0.142 0.000 1.253 209 W CA -0.518 56.730 57.345 -0.162 0.000 1.180 209 W CB 0.653 30.085 29.460 -0.047 0.000 1.445 209 W HN 1.066 nan 8.180 nan 0.000 0.573 210 S N 0.654 116.391 115.700 0.062 0.000 2.565 210 S HA 0.756 5.224 4.470 -0.003 0.000 0.269 210 S C -1.526 173.203 174.600 0.216 0.000 1.153 210 S CA -1.033 57.155 58.200 -0.019 0.000 0.835 210 S CB 2.145 65.287 63.200 -0.098 0.000 1.122 210 S HN 0.453 nan 8.310 nan 0.000 0.462 211 L N 2.453 123.728 121.223 0.085 0.000 2.333 211 L HA 0.652 4.990 4.340 -0.003 0.000 0.280 211 L C -0.100 176.674 176.870 -0.160 0.000 1.004 211 L CA -0.429 54.525 54.840 0.189 0.000 0.820 211 L CB 1.290 43.517 42.059 0.280 0.000 1.247 211 L HN 0.713 nan 8.230 nan 0.000 0.416 212 H N 0.721 119.904 119.070 0.189 0.000 2.855 212 H HA 0.417 4.970 4.556 -0.003 0.000 0.363 212 H C -0.310 175.049 175.328 0.052 0.000 1.185 212 H CA -0.720 55.384 56.048 0.093 0.000 1.174 212 H CB 2.347 32.136 29.762 0.046 0.000 1.857 212 H HN 0.475 nan 8.280 nan 0.000 0.565 213 S N 0.004 115.754 115.700 0.083 0.000 2.559 213 S HA 0.183 4.651 4.470 -0.003 0.000 0.226 213 S C -0.208 174.106 174.600 -0.478 0.000 1.000 213 S CA -0.090 58.078 58.200 -0.053 0.000 0.948 213 S CB 0.413 63.649 63.200 0.060 0.000 0.870 213 S HN 0.444 nan 8.310 nan 0.000 0.497 214 S N 0.070 115.576 115.700 -0.323 0.000 2.536 214 S HA 0.463 4.931 4.470 -0.003 0.000 0.271 214 S C 0.721 175.152 174.600 -0.281 0.000 1.134 214 S CA -0.719 57.215 58.200 -0.444 0.000 0.897 214 S CB 1.508 64.545 63.200 -0.271 0.000 1.094 214 S HN 0.131 nan 8.310 nan 0.000 0.473 215 I N 1.811 122.217 120.570 -0.274 0.000 2.286 215 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 215 I C 2.816 178.812 176.117 -0.201 0.000 1.115 215 I CA 1.218 62.400 61.300 -0.196 0.000 1.392 215 I CB -0.132 37.787 38.000 -0.135 0.000 1.065 215 I HN 0.818 nan 8.210 nan 0.000 0.418 216 E N 1.878 121.975 120.200 -0.171 0.000 2.147 216 E HA -0.311 4.037 4.350 -0.003 0.000 0.199 216 E C 1.775 178.279 176.600 -0.160 0.000 1.005 216 E CA 1.874 58.189 56.400 -0.142 0.000 0.810 216 E CB -0.134 29.506 29.700 -0.100 0.000 0.736 216 E HN 0.598 nan 8.360 nan 0.000 0.460 217 E N -0.362 119.739 120.200 -0.166 0.000 2.338 217 E HA -0.119 4.229 4.350 -0.003 0.000 0.197 217 E C 1.757 178.176 176.600 -0.302 0.000 1.007 217 E CA 1.232 57.536 56.400 -0.161 0.000 0.849 217 E CB 0.254 29.920 29.700 -0.058 0.000 0.774 217 E HN 0.359 nan 8.360 nan 0.000 0.506 218 V N -3.199 116.464 119.914 -0.417 0.000 3.398 218 V HA 0.152 4.270 4.120 -0.003 0.000 0.298 218 V C 1.522 177.349 176.094 -0.444 0.000 1.496 218 V CA -0.183 61.762 62.300 -0.592 0.000 1.044 218 V CB 0.464 31.631 31.823 -1.093 0.000 0.880 218 V HN 0.047 nan 8.190 nan 0.000 0.443 219 M N 3.149 122.563 119.600 -0.310 0.000 2.146 219 M HA -0.119 4.359 4.480 -0.003 0.000 0.256 219 M C 1.949 178.115 176.300 -0.223 0.000 1.075 219 M CA 2.682 57.833 55.300 -0.248 0.000 1.082 219 M CB -0.758 31.708 32.600 -0.223 0.000 1.355 219 M HN 0.520 nan 8.290 nan 0.000 0.402 220 A N -1.079 121.613 122.820 -0.213 0.000 1.968 220 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 220 A C 1.969 179.485 177.584 -0.114 0.000 1.169 220 A CA 1.513 53.457 52.037 -0.155 0.000 0.638 220 A CB -0.588 18.331 19.000 -0.135 0.000 0.812 220 A HN 0.670 nan 8.150 nan 0.000 0.446 221 E N -0.763 119.349 120.200 -0.147 0.000 2.474 221 E HA 0.147 4.495 4.350 -0.003 0.000 0.195 221 E C -0.425 176.232 176.600 0.096 0.000 1.039 221 E CA -0.175 56.226 56.400 0.003 0.000 0.881 221 E CB 0.460 30.134 29.700 -0.043 0.000 0.970 221 E HN 0.278 nan 8.360 nan 0.000 0.486 222 V N 1.912 121.785 119.914 -0.068 0.000 2.546 222 V HA 0.006 4.124 4.120 -0.003 0.000 0.284 222 V C 0.502 176.600 176.094 0.007 0.000 1.050 222 V CA 0.135 62.417 62.300 -0.029 0.000 0.981 222 V CB 1.513 33.229 31.823 -0.180 0.000 0.990 222 V HN 0.070 nan 8.190 nan 0.000 0.474 223 D N 3.944 124.368 120.400 0.040 0.000 2.566 223 D HA 0.180 4.818 4.640 -0.003 0.000 0.253 223 D C 0.182 176.485 176.300 0.005 0.000 0.992 223 D CA 0.704 54.700 54.000 -0.007 0.000 0.940 223 D CB 0.538 41.311 40.800 -0.045 0.000 1.095 223 D HN 0.257 nan 8.370 nan 0.000 0.480 224 I N 2.231 122.825 120.570 0.041 0.000 2.354 224 I HA 0.234 4.402 4.170 -0.003 0.000 0.292 224 I C -0.045 176.142 176.117 0.116 0.000 0.989 224 I CA -0.451 60.895 61.300 0.076 0.000 1.188 224 I CB 1.976 40.027 38.000 0.085 0.000 1.342 224 I HN -0.066 nan 8.210 nan 0.000 0.457 225 L N 7.601 128.897 121.223 0.120 0.000 2.255 225 L HA 0.281 4.619 4.340 -0.003 0.000 0.289 225 L C -1.317 175.672 176.870 0.199 0.000 1.046 225 L CA -0.635 54.279 54.840 0.124 0.000 0.816 225 L CB 0.788 42.887 42.059 0.066 0.000 1.197 225 L HN 0.506 nan 8.230 nan 0.000 0.427 226 Y N 5.891 126.241 120.300 0.082 0.000 2.417 226 Y HA 0.366 4.914 4.550 -0.004 0.000 0.336 226 Y C -0.139 175.770 175.900 0.014 0.000 0.961 226 Y CA -0.890 57.249 58.100 0.065 0.000 1.215 226 Y CB 0.867 39.382 38.460 0.091 0.000 1.120 226 Y HN 0.443 nan 8.280 nan 0.000 0.499 227 M N 4.925 124.384 119.600 -0.236 0.000 2.277 227 M HA 0.371 4.849 4.480 -0.003 0.000 0.350 227 M C -0.303 175.616 176.300 -0.634 0.000 1.180 227 M CA -0.110 55.024 55.300 -0.277 0.000 1.103 227 M CB 1.341 33.821 32.600 -0.201 0.000 1.577 227 M HN 0.562 nan 8.290 nan 0.000 0.459 228 T N 1.762 116.096 114.554 -0.366 0.000 2.908 228 T HA 0.600 4.948 4.350 -0.003 0.000 0.290 228 T C -0.198 174.417 174.700 -0.141 0.000 1.034 228 T CA -1.103 60.795 62.100 -0.337 0.000 1.010 228 T CB 1.604 70.432 68.868 -0.066 0.000 1.068 228 T HN 0.626 nan 8.240 nan 0.000 0.481 229 R N 0.563 121.075 120.500 0.021 0.000 2.438 229 R HA 0.582 4.920 4.340 -0.003 0.000 0.287 229 R C -0.829 175.522 176.300 0.086 0.000 1.077 229 R CA -0.771 55.409 56.100 0.133 0.000 1.034 229 R CB 0.107 30.515 30.300 0.180 0.000 0.993 229 R HN 0.302 nan 8.270 nan 0.000 0.459 230 V N 3.420 123.380 119.914 0.076 0.000 2.383 230 V HA 0.048 4.166 4.120 -0.003 0.000 0.275 230 V C 0.487 176.674 176.094 0.155 0.000 1.036 230 V CA -0.489 61.847 62.300 0.060 0.000 0.889 230 V CB 1.294 33.075 31.823 -0.069 0.000 0.985 230 V HN 0.729 nan 8.190 nan 0.000 0.459 231 Q N 5.041 124.921 119.800 0.133 0.000 2.409 231 Q HA 0.040 4.378 4.340 -0.003 0.000 0.240 231 Q C 1.368 177.463 176.000 0.159 0.000 1.226 231 Q CA -0.177 55.701 55.803 0.125 0.000 0.895 231 Q CB 0.501 29.285 28.738 0.077 0.000 1.491 231 Q HN 0.766 nan 8.270 nan 0.000 0.509 232 K N 1.801 122.321 120.400 0.200 0.000 2.281 232 K HA -0.174 4.144 4.320 -0.003 0.000 0.203 232 K C 0.727 177.354 176.600 0.045 0.000 1.046 232 K CA 1.101 57.475 56.287 0.146 0.000 0.938 232 K CB 0.201 32.612 32.500 -0.149 0.000 0.737 232 K HN 0.374 nan 8.250 nan 0.000 0.458 233 E N 1.473 121.684 120.200 0.017 0.000 2.478 233 E HA -0.108 4.240 4.350 -0.003 0.000 0.198 233 E C 1.215 177.811 176.600 -0.006 0.000 1.046 233 E CA 0.517 56.913 56.400 -0.008 0.000 0.870 233 E CB -0.140 29.547 29.700 -0.022 0.000 0.818 233 E HN 0.406 nan 8.360 nan 0.000 0.527 234 R N 0.082 120.588 120.500 0.010 0.000 2.432 234 R HA 0.298 4.636 4.340 -0.003 0.000 0.260 234 R C -0.147 176.184 176.300 0.051 0.000 0.935 234 R CA -0.177 55.924 56.100 0.001 0.000 1.080 234 R CB 0.418 30.697 30.300 -0.036 0.000 1.155 234 R HN 0.022 nan 8.270 nan 0.000 0.531 235 L N -0.661 120.603 121.223 0.068 0.000 2.277 235 L HA 0.355 4.693 4.340 -0.003 0.000 0.254 235 L C -0.989 175.922 176.870 0.068 0.000 1.044 235 L CA -0.823 54.070 54.840 0.088 0.000 0.842 235 L CB 2.044 44.195 42.059 0.153 0.000 1.422 235 L HN -0.196 nan 8.230 nan 0.000 0.422 236 D N 0.560 121.002 120.400 0.070 0.000 2.163 236 D HA 0.429 5.067 4.640 -0.003 0.000 0.248 236 D C -1.784 174.553 176.300 0.061 0.000 1.035 236 D CA -1.812 52.215 54.000 0.045 0.000 0.872 236 D CB 2.059 42.881 40.800 0.037 0.000 1.183 236 D HN 0.244 nan 8.370 nan 0.000 0.445 237 P HA -0.159 nan 4.420 nan 0.000 0.218 237 P C 0.619 177.951 177.300 0.053 0.000 1.146 237 P CA 1.022 64.117 63.100 -0.009 0.000 0.813 237 P CB 0.124 31.793 31.700 -0.051 0.000 0.778 238 S N -1.168 114.565 115.700 0.055 0.000 2.503 238 S HA 0.012 4.480 4.470 -0.003 0.000 0.217 238 S C 2.049 176.690 174.600 0.069 0.000 0.999 238 S CA -0.028 58.207 58.200 0.058 0.000 0.914 238 S CB -0.478 62.742 63.200 0.035 0.000 0.782 238 S HN 0.211 nan 8.310 nan 0.000 0.520 239 E N 0.715 120.961 120.200 0.078 0.000 2.051 239 E HA -0.155 4.193 4.350 -0.003 0.000 0.189 239 E C 1.853 178.493 176.600 0.066 0.000 0.979 239 E CA 0.723 57.157 56.400 0.058 0.000 0.803 239 E CB -0.336 29.394 29.700 0.051 0.000 0.761 239 E HN 0.540 nan 8.360 nan 0.000 0.451 240 Y N 1.183 121.468 120.300 -0.024 0.000 2.053 240 Y HA -0.286 4.263 4.550 -0.003 0.000 0.277 240 Y C 2.119 178.002 175.900 -0.028 0.000 1.159 240 Y CA 2.350 60.431 58.100 -0.031 0.000 1.125 240 Y CB -0.711 37.738 38.460 -0.018 0.000 0.969 240 Y HN 0.143 nan 8.280 nan 0.000 0.492 241 A N -0.354 122.645 122.820 0.299 0.000 2.015 241 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 241 A C 1.116 178.742 177.584 0.070 0.000 1.163 241 A CA 1.227 53.373 52.037 0.182 0.000 0.646 241 A CB -0.718 18.373 19.000 0.152 0.000 0.806 241 A HN 0.531 nan 8.150 nan 0.000 0.448 242 N N 0.224 118.951 118.700 0.044 0.000 2.949 242 N HA 0.383 5.121 4.740 -0.003 0.000 0.243 242 N C -1.141 174.369 175.510 0.000 0.000 1.113 242 N CA 0.008 53.075 53.050 0.028 0.000 0.980 242 N CB 0.718 39.223 38.487 0.031 0.000 1.256 242 N HN 0.136 nan 8.380 nan 0.000 0.508 243 V N 1.141 121.050 119.914 -0.008 0.000 2.568 243 V HA 0.511 4.629 4.120 -0.003 0.000 0.276 243 V C 0.514 176.668 176.094 0.100 0.000 1.002 243 V CA -1.037 61.252 62.300 -0.018 0.000 0.879 243 V CB 0.976 32.666 31.823 -0.221 0.000 1.040 243 V HN 0.391 nan 8.190 nan 0.000 0.457 244 K N 3.224 123.707 120.400 0.139 0.000 1.979 244 K HA -0.246 4.072 4.320 -0.003 0.000 0.143 244 K C 0.650 177.317 176.600 0.111 0.000 1.185 244 K CA 2.289 58.672 56.287 0.160 0.000 0.336 244 K CB -1.506 31.172 32.500 0.296 0.000 0.680 244 K HN 1.860 nan 8.250 nan 0.000 0.783 245 A N 1.728 124.617 122.820 0.115 0.000 2.959 245 A HA 0.383 4.701 4.320 -0.003 0.000 0.280 245 A C 0.058 177.710 177.584 0.114 0.000 0.953 245 A CA 0.720 52.809 52.037 0.086 0.000 1.047 245 A CB 0.377 19.412 19.000 0.058 0.000 1.147 245 A HN 0.395 nan 8.150 nan 0.000 0.489 246 Q N -1.553 118.349 119.800 0.171 0.000 0.592 246 Q HA -0.234 4.104 4.340 -0.003 0.000 0.379 246 Q C -0.950 175.336 176.000 0.477 0.000 1.075 246 Q CA 1.374 57.336 55.803 0.264 0.000 0.308 246 Q CB -0.558 28.250 28.738 0.116 0.000 5.523 246 Q HN 0.650 nan 8.270 nan 0.000 0.358 247 F N 0.401 120.334 119.950 -0.029 0.000 2.597 247 F HA 0.392 4.917 4.527 -0.002 0.000 0.336 247 F C 0.219 176.007 175.800 -0.019 0.000 1.432 247 F CA -0.438 57.551 58.000 -0.018 0.000 1.120 247 F CB 0.726 39.714 39.000 -0.020 0.000 1.253 247 F HN 0.321 nan 8.300 nan 0.000 0.546 248 V N -0.692 119.305 119.914 0.139 0.000 3.113 248 V HA 0.822 4.940 4.120 -0.003 0.000 0.316 248 V C -1.220 174.910 176.094 0.059 0.000 1.125 248 V CA -1.189 61.161 62.300 0.083 0.000 1.026 248 V CB 2.627 34.490 31.823 0.066 0.000 1.080 248 V HN 0.123 nan 8.190 nan 0.000 0.444 249 L N 1.776 123.026 121.223 0.045 0.000 2.362 249 L HA 0.830 5.168 4.340 -0.003 0.000 0.271 249 L C -0.253 176.642 176.870 0.042 0.000 1.002 249 L CA -0.251 54.611 54.840 0.036 0.000 0.818 249 L CB 1.785 43.865 42.059 0.035 0.000 1.298 249 L HN 0.901 nan 8.230 nan 0.000 0.420 250 R N 3.019 123.544 120.500 0.041 0.000 2.808 250 R HA 0.645 4.983 4.340 -0.003 0.000 0.272 250 R C 0.477 176.809 176.300 0.053 0.000 0.995 250 R CA -0.340 55.790 56.100 0.049 0.000 0.917 250 R CB 1.609 31.936 30.300 0.045 0.000 1.217 250 R HN 0.763 nan 8.270 nan 0.000 0.471 251 A N 0.965 123.823 122.820 0.064 0.000 1.948 251 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 251 A C 1.815 179.441 177.584 0.070 0.000 1.177 251 A CA 2.214 54.292 52.037 0.070 0.000 0.636 251 A CB -0.602 18.444 19.000 0.077 0.000 0.815 251 A HN 0.740 nan 8.150 nan 0.000 0.449 252 S N 0.738 116.477 115.700 0.065 0.000 2.380 252 S HA -0.218 4.250 4.470 -0.003 0.000 0.229 252 S C 1.435 176.134 174.600 0.165 0.000 1.043 252 S CA 1.584 59.832 58.200 0.080 0.000 1.038 252 S CB -0.563 62.662 63.200 0.043 0.000 0.872 252 S HN 0.680 nan 8.310 nan 0.000 0.456 253 D N 1.371 121.825 120.400 0.090 0.000 2.264 253 D HA -0.001 4.637 4.640 -0.003 0.000 0.208 253 D C 1.527 177.810 176.300 -0.028 0.000 0.966 253 D CA 0.681 54.708 54.000 0.046 0.000 0.864 253 D CB -0.218 40.583 40.800 0.001 0.000 0.933 253 D HN 0.390 nan 8.370 nan 0.000 0.499 254 L N 1.329 122.538 121.223 -0.023 0.000 2.591 254 L HA -0.003 4.335 4.340 -0.003 0.000 0.228 254 L C 2.223 179.032 176.870 -0.102 0.000 1.133 254 L CA 0.129 54.890 54.840 -0.131 0.000 0.880 254 L CB -0.571 41.398 42.059 -0.150 0.000 1.033 254 L HN 0.188 nan 8.230 nan 0.000 0.450 255 H N -0.865 118.174 119.070 -0.051 0.000 2.543 255 H HA -0.138 4.416 4.556 -0.004 0.000 0.286 255 H C 1.295 176.608 175.328 -0.024 0.000 1.037 255 H CA 1.230 57.266 56.048 -0.020 0.000 1.250 255 H CB -0.062 29.694 29.762 -0.010 0.000 1.373 255 H HN 0.290 nan 8.280 nan 0.000 0.580 256 N N 0.786 119.205 118.700 -0.468 0.000 2.356 256 N HA 0.153 4.891 4.740 -0.003 0.000 0.178 256 N C 0.285 175.666 175.510 -0.215 0.000 1.075 256 N CA 0.557 53.368 53.050 -0.398 0.000 0.889 256 N CB 0.324 38.498 38.487 -0.521 0.000 0.999 256 N HN 0.467 nan 8.380 nan 0.000 0.464 257 A N 0.772 123.467 122.820 -0.209 0.000 2.386 257 A HA 0.240 4.558 4.320 -0.003 0.000 0.248 257 A C 0.222 177.787 177.584 -0.033 0.000 1.082 257 A CA -0.285 51.646 52.037 -0.178 0.000 0.789 257 A CB 0.293 19.067 19.000 -0.377 0.000 1.025 257 A HN 0.257 nan 8.150 nan 0.000 0.490 258 K N 0.855 121.247 120.400 -0.014 0.000 2.336 258 K HA 0.237 4.555 4.320 -0.003 0.000 0.262 258 K C 1.393 178.056 176.600 0.105 0.000 0.992 258 K CA 0.322 56.622 56.287 0.022 0.000 0.927 258 K CB 0.406 32.900 32.500 -0.010 0.000 0.956 258 K HN 0.727 nan 8.250 nan 0.000 0.495 259 A N 2.329 125.177 122.820 0.046 0.000 1.940 259 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 259 A C 1.421 178.972 177.584 -0.056 0.000 1.176 259 A CA 2.072 54.110 52.037 0.002 0.000 0.631 259 A CB -0.625 18.353 19.000 -0.037 0.000 0.814 259 A HN 0.884 nan 8.150 nan 0.000 0.446 260 N N -1.305 117.363 118.700 -0.054 0.000 2.268 260 N HA 0.105 4.843 4.740 -0.003 0.000 0.204 260 N C 0.392 175.858 175.510 -0.073 0.000 1.124 260 N CA -0.132 52.855 53.050 -0.105 0.000 0.838 260 N CB -0.247 38.166 38.487 -0.122 0.000 0.994 260 N HN 0.338 nan 8.380 nan 0.000 0.489 261 M N 0.960 120.585 119.600 0.042 0.000 2.228 261 M HA 0.247 4.725 4.480 -0.003 0.000 0.351 261 M C -0.762 175.618 176.300 0.133 0.000 1.233 261 M CA 0.280 55.625 55.300 0.074 0.000 1.129 261 M CB 0.420 33.065 32.600 0.075 0.000 1.604 261 M HN 0.003 nan 8.290 nan 0.000 0.457 262 K N 2.482 122.912 120.400 0.050 0.000 2.435 262 K HA 0.707 5.025 4.320 -0.003 0.000 0.251 262 K C -1.619 175.065 176.600 0.141 0.000 0.954 262 K CA -0.570 55.755 56.287 0.063 0.000 0.820 262 K CB 2.323 34.749 32.500 -0.122 0.000 1.292 262 K HN 0.479 nan 8.250 nan 0.000 0.436 263 V N 4.099 124.148 119.914 0.226 0.000 2.409 263 V HA 0.493 4.611 4.120 -0.003 0.000 0.291 263 V C -0.602 175.693 176.094 0.336 0.000 1.020 263 V CA -0.848 61.602 62.300 0.249 0.000 0.848 263 V CB 1.012 33.007 31.823 0.286 0.000 0.990 263 V HN 0.530 nan 8.190 nan 0.000 0.430 264 L N 4.388 125.762 121.223 0.253 0.000 2.330 264 L HA 0.748 5.086 4.340 -0.003 0.000 0.271 264 L C -0.670 176.159 176.870 -0.069 0.000 1.013 264 L CA -0.683 54.280 54.840 0.206 0.000 0.816 264 L CB 1.996 44.231 42.059 0.293 0.000 1.287 264 L HN 0.643 nan 8.230 nan 0.000 0.435 265 H N 3.000 121.945 119.070 -0.208 0.000 3.137 265 H HA 0.174 4.728 4.556 -0.003 0.000 0.336 265 H C -2.483 172.703 175.328 -0.237 0.000 1.055 265 H CA -1.151 54.676 56.048 -0.368 0.000 1.349 265 H CB 2.976 32.531 29.762 -0.345 0.000 1.939 265 H HN 0.243 nan 8.280 nan 0.000 0.487 266 P HA -0.030 nan 4.420 nan 0.000 0.228 266 P C 0.111 177.507 177.300 0.159 0.000 1.151 266 P CA 0.392 63.556 63.100 0.105 0.000 0.770 266 P CB 0.843 32.595 31.700 0.087 0.000 0.786 267 L N -2.107 119.253 121.223 0.228 0.000 0.588 267 L HA -0.128 4.210 4.340 -0.003 0.000 0.356 267 L C -2.026 174.868 176.870 0.040 0.000 0.998 267 L CA -0.627 54.187 54.840 -0.045 0.000 1.223 267 L CB -1.728 40.305 42.059 -0.044 0.000 0.010 267 L HN 0.085 nan 8.230 nan 0.000 0.092 268 P HA 0.214 nan 4.420 nan 0.000 0.276 268 P C -1.424 175.721 177.300 -0.259 0.000 1.244 268 P CA -0.324 62.718 63.100 -0.097 0.000 0.801 268 P CB 1.086 32.772 31.700 -0.024 0.000 1.006 269 R N 2.569 122.858 120.500 -0.351 0.000 2.388 269 R HA 0.277 4.615 4.340 -0.003 0.000 0.314 269 R C 0.166 176.361 176.300 -0.174 0.000 0.959 269 R CA -0.547 55.301 56.100 -0.421 0.000 0.851 269 R CB 0.745 30.594 30.300 -0.752 0.000 1.168 269 R HN 0.308 nan 8.270 nan 0.000 0.472 270 V N 0.956 120.823 119.914 -0.079 0.000 2.341 270 V HA 0.056 4.174 4.120 -0.003 0.000 0.240 270 V C 1.183 177.274 176.094 -0.005 0.000 1.035 270 V CA 1.633 63.920 62.300 -0.021 0.000 1.033 270 V CB -0.454 31.379 31.823 0.017 0.000 0.678 270 V HN 0.848 nan 8.190 nan 0.000 0.464 271 D N -0.553 119.860 120.400 0.021 0.000 2.410 271 D HA -0.087 4.551 4.640 -0.003 0.000 0.275 271 D C 1.656 177.980 176.300 0.040 0.000 1.152 271 D CA 0.696 54.718 54.000 0.037 0.000 0.825 271 D CB -0.413 40.432 40.800 0.074 0.000 1.312 271 D HN 0.525 nan 8.370 nan 0.000 0.532 272 E N 1.793 122.021 120.200 0.047 0.000 2.267 272 E HA -0.105 4.243 4.350 -0.003 0.000 0.197 272 E C 0.753 177.367 176.600 0.024 0.000 0.998 272 E CA 0.563 56.992 56.400 0.049 0.000 0.830 272 E CB 0.063 29.808 29.700 0.075 0.000 0.751 272 E HN 0.473 nan 8.360 nan 0.000 0.491 273 I N 1.253 121.807 120.570 -0.028 0.000 2.439 273 I HA 0.370 4.538 4.170 -0.003 0.000 0.285 273 I C -0.088 176.011 176.117 -0.031 0.000 1.021 273 I CA -0.939 60.331 61.300 -0.050 0.000 1.091 273 I CB 1.799 39.684 38.000 -0.192 0.000 1.242 273 I HN -0.016 nan 8.210 nan 0.000 0.439 274 A N 3.957 126.788 122.820 0.019 0.000 2.366 274 A HA 0.268 4.586 4.320 -0.003 0.000 0.249 274 A C 1.237 178.859 177.584 0.064 0.000 1.084 274 A CA -0.088 51.971 52.037 0.037 0.000 0.794 274 A CB 0.302 19.329 19.000 0.046 0.000 1.034 274 A HN 0.762 nan 8.150 nan 0.000 0.491 275 T N 0.506 115.102 114.554 0.071 0.000 2.996 275 T HA -0.128 4.220 4.350 -0.003 0.000 0.271 275 T C 0.893 175.658 174.700 0.108 0.000 1.126 275 T CA 2.065 64.225 62.100 0.099 0.000 1.103 275 T CB -0.496 68.418 68.868 0.076 0.000 0.870 275 T HN 0.852 nan 8.240 nan 0.000 0.528 276 D N -0.038 120.419 120.400 0.094 0.000 2.346 276 D HA 0.035 4.673 4.640 -0.003 0.000 0.206 276 D C 1.776 178.146 176.300 0.116 0.000 1.001 276 D CA 0.095 54.150 54.000 0.092 0.000 0.871 276 D CB -0.607 40.236 40.800 0.072 0.000 0.943 276 D HN 0.276 nan 8.370 nan 0.000 0.518 277 V N 1.319 121.315 119.914 0.137 0.000 2.515 277 V HA -0.190 3.928 4.120 -0.003 0.000 0.250 277 V C 1.392 177.613 176.094 0.211 0.000 1.058 277 V CA 1.751 64.156 62.300 0.175 0.000 1.064 277 V CB -0.512 31.427 31.823 0.195 0.000 0.675 277 V HN 0.081 nan 8.190 nan 0.000 0.461 278 D N 0.300 120.838 120.400 0.230 0.000 2.218 278 D HA -0.130 4.508 4.640 -0.003 0.000 0.204 278 D C 2.001 178.380 176.300 0.132 0.000 0.976 278 D CA 1.065 55.202 54.000 0.228 0.000 0.853 278 D CB -0.171 40.804 40.800 0.290 0.000 0.939 278 D HN 0.394 nan 8.370 nan 0.000 0.481 279 K N 0.094 120.564 120.400 0.117 0.000 2.404 279 K HA 0.065 4.382 4.320 -0.003 0.000 0.194 279 K C 0.601 177.252 176.600 0.086 0.000 1.023 279 K CA 0.005 56.342 56.287 0.085 0.000 1.094 279 K CB 0.538 33.081 32.500 0.072 0.000 0.841 279 K HN 0.203 nan 8.250 nan 0.000 0.523 280 T N -1.338 113.285 114.554 0.116 0.000 2.849 280 T HA 0.173 4.521 4.350 -0.003 0.000 0.284 280 T C -1.600 173.162 174.700 0.103 0.000 1.004 280 T CA -1.615 60.566 62.100 0.135 0.000 1.021 280 T CB 1.035 70.042 68.868 0.230 0.000 1.013 280 T HN -0.152 nan 8.240 nan 0.000 0.527 281 P HA -0.035 nan 4.420 nan 0.000 0.230 281 P C 0.629 177.920 177.300 -0.015 0.000 1.158 281 P CA 1.040 64.123 63.100 -0.029 0.000 0.769 281 P CB -0.202 31.404 31.700 -0.157 0.000 0.807 282 H N -0.089 119.041 119.070 0.101 0.000 2.551 282 H HA 0.303 4.857 4.556 -0.004 0.000 0.266 282 H C 0.969 176.388 175.328 0.151 0.000 0.977 282 H CA 0.083 56.188 56.048 0.095 0.000 1.163 282 H CB -0.208 29.592 29.762 0.064 0.000 1.381 282 H HN 0.102 nan 8.280 nan 0.000 0.581 283 A N 0.588 123.540 122.820 0.219 0.000 2.438 283 A HA 0.004 4.322 4.320 -0.003 0.000 0.280 283 A C 0.075 177.601 177.584 -0.096 0.000 1.160 283 A CA -0.166 51.850 52.037 -0.036 0.000 0.821 283 A CB -0.262 18.641 19.000 -0.163 0.000 1.101 283 A HN 0.751 nan 8.150 nan 0.000 0.515 284 W N 3.634 124.689 121.300 -0.409 0.000 2.304 284 W HA 0.071 4.730 4.660 -0.002 0.000 0.326 284 W C 0.194 176.593 176.519 -0.200 0.000 0.920 284 W CA 0.020 57.222 57.345 -0.239 0.000 1.518 284 W CB 0.306 29.728 29.460 -0.063 0.000 1.112 284 W HN 1.074 nan 8.180 nan 0.000 0.528 285 Y N -1.609 118.644 120.300 -0.077 0.000 2.274 285 Y HA -0.126 4.422 4.550 -0.004 0.000 0.290 285 Y C 1.784 177.536 175.900 -0.246 0.000 1.145 285 Y CA 1.040 59.020 58.100 -0.200 0.000 1.203 285 Y CB -1.636 36.609 38.460 -0.358 0.000 0.984 285 Y HN -0.246 nan 8.280 nan 0.000 0.533 286 F N 0.687 120.563 119.950 -0.124 0.000 2.187 286 F HA -0.078 4.447 4.527 -0.003 0.000 0.295 286 F C 2.282 177.966 175.800 -0.193 0.000 1.091 286 F CA 0.892 58.826 58.000 -0.110 0.000 1.308 286 F CB -1.056 37.855 39.000 -0.148 0.000 1.030 286 F HN 0.009 nan 8.300 nan 0.000 0.487 287 Q N 0.215 119.868 119.800 -0.244 0.000 2.135 287 Q HA -0.234 4.104 4.340 -0.003 0.000 0.204 287 Q C 2.212 178.174 176.000 -0.062 0.000 0.981 287 Q CA 1.676 57.277 55.803 -0.337 0.000 0.856 287 Q CB -0.565 27.569 28.738 -1.006 0.000 0.902 287 Q HN 0.517 nan 8.270 nan 0.000 0.425 288 Q N -0.043 119.752 119.800 -0.008 0.000 2.002 288 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 288 Q C 1.982 178.070 176.000 0.146 0.000 0.988 288 Q CA 1.678 57.584 55.803 0.172 0.000 0.843 288 Q CB -0.277 28.585 28.738 0.207 0.000 0.908 288 Q HN 0.432 nan 8.270 nan 0.000 0.420 289 A N 0.437 123.330 122.820 0.122 0.000 1.940 289 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 289 A C 2.248 179.871 177.584 0.066 0.000 1.176 289 A CA 1.740 53.840 52.037 0.105 0.000 0.631 289 A CB -1.312 17.775 19.000 0.145 0.000 0.814 289 A HN 0.646 nan 8.150 nan 0.000 0.446 290 G N -0.110 108.731 108.800 0.069 0.000 2.422 290 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 290 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 290 G C 1.271 176.217 174.900 0.077 0.000 1.146 290 G CA 1.015 46.147 45.100 0.053 0.000 0.769 290 G HN 0.550 nan 8.290 nan 0.000 0.547 291 N N 1.090 119.910 118.700 0.199 0.000 2.512 291 N HA -0.023 4.715 4.740 -0.003 0.000 0.183 291 N C 2.225 177.807 175.510 0.119 0.000 1.073 291 N CA 0.836 54.086 53.050 0.333 0.000 0.911 291 N CB -0.387 38.444 38.487 0.573 0.000 0.964 291 N HN 0.306 nan 8.380 nan 0.000 0.447 292 G N 1.511 110.323 108.800 0.020 0.000 2.442 292 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.219 292 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.219 292 G C 1.444 176.209 174.900 -0.225 0.000 1.141 292 G CA 0.286 45.336 45.100 -0.083 0.000 0.763 292 G HN 0.194 nan 8.290 nan 0.000 0.554 293 I N 0.236 120.605 120.570 -0.335 0.000 2.179 293 I HA -0.072 4.096 4.170 -0.003 0.000 0.242 293 I C 2.434 178.187 176.117 -0.607 0.000 1.088 293 I CA 1.080 62.068 61.300 -0.519 0.000 1.357 293 I CB -1.097 36.465 38.000 -0.729 0.000 1.051 293 I HN 0.088 nan 8.210 nan 0.000 0.409 294 F N 1.031 120.905 119.950 -0.127 0.000 2.335 294 F HA 0.083 4.608 4.527 -0.003 0.000 0.296 294 F C 2.592 178.206 175.800 -0.310 0.000 1.091 294 F CA 0.795 58.664 58.000 -0.218 0.000 1.399 294 F CB -1.135 37.688 39.000 -0.297 0.000 1.067 294 F HN -0.024 nan 8.300 nan 0.000 0.520 295 A N 0.539 123.225 122.820 -0.224 0.000 1.902 295 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 295 A C 2.329 179.825 177.584 -0.146 0.000 1.181 295 A CA 1.411 53.333 52.037 -0.191 0.000 0.623 295 A CB -0.504 18.433 19.000 -0.106 0.000 0.818 295 A HN 0.308 nan 8.150 nan 0.000 0.443 296 R N -0.899 119.480 120.500 -0.202 0.000 2.127 296 R HA -0.014 4.324 4.340 -0.003 0.000 0.217 296 R C 2.365 178.607 176.300 -0.097 0.000 1.074 296 R CA 0.933 56.907 56.100 -0.209 0.000 0.991 296 R CB -0.330 29.681 30.300 -0.482 0.000 0.895 296 R HN 0.637 nan 8.270 nan 0.000 0.450 297 Q N 0.811 120.549 119.800 -0.103 0.000 2.045 297 Q HA -0.194 4.144 4.340 -0.003 0.000 0.206 297 Q C 2.280 178.279 176.000 -0.001 0.000 0.991 297 Q CA 2.012 57.795 55.803 -0.033 0.000 0.851 297 Q CB -0.236 28.491 28.738 -0.018 0.000 0.911 297 Q HN 0.373 nan 8.270 nan 0.000 0.418 298 A N 0.447 123.257 122.820 -0.016 0.000 1.908 298 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 298 A C 2.004 179.602 177.584 0.023 0.000 1.181 298 A CA 1.297 53.335 52.037 0.001 0.000 0.627 298 A CB -0.610 18.373 19.000 -0.029 0.000 0.818 298 A HN 0.332 nan 8.150 nan 0.000 0.445 299 L N -0.588 120.648 121.223 0.022 0.000 2.056 299 L HA -0.036 4.302 4.340 -0.003 0.000 0.207 299 L C 2.384 179.296 176.870 0.070 0.000 1.078 299 L CA 1.311 56.183 54.840 0.052 0.000 0.749 299 L CB -0.282 41.814 42.059 0.061 0.000 0.901 299 L HN 0.401 nan 8.230 nan 0.000 0.433 300 L N -1.409 119.859 121.223 0.075 0.000 2.093 300 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 300 L C 2.558 179.469 176.870 0.070 0.000 1.085 300 L CA 1.051 55.940 54.840 0.081 0.000 0.755 300 L CB -0.716 41.396 42.059 0.088 0.000 0.904 300 L HN 0.324 nan 8.230 nan 0.000 0.435 301 A N 0.149 123.007 122.820 0.062 0.000 1.872 301 A HA -0.104 4.214 4.320 -0.003 0.000 0.214 301 A C 2.193 179.828 177.584 0.086 0.000 1.187 301 A CA 1.028 53.103 52.037 0.064 0.000 0.614 301 A CB -0.592 18.438 19.000 0.050 0.000 0.826 301 A HN 0.319 nan 8.150 nan 0.000 0.442 302 L N -0.483 120.789 121.223 0.083 0.000 2.083 302 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 302 L C 2.479 179.439 176.870 0.151 0.000 1.083 302 L CA 0.964 55.869 54.840 0.108 0.000 0.752 302 L CB -0.602 41.508 42.059 0.084 0.000 0.899 302 L HN 0.233 nan 8.230 nan 0.000 0.433 303 V N -0.043 119.927 119.914 0.094 0.000 2.379 303 V HA -0.220 3.898 4.120 -0.003 0.000 0.245 303 V C 2.140 178.251 176.094 0.029 0.000 1.044 303 V CA 1.526 63.841 62.300 0.025 0.000 1.036 303 V CB -0.155 31.671 31.823 0.004 0.000 0.664 303 V HN 0.354 nan 8.190 nan 0.000 0.453 304 L N -0.703 120.584 121.223 0.107 0.000 2.529 304 L HA 0.176 4.514 4.340 -0.003 0.000 0.223 304 L C 0.796 177.843 176.870 0.295 0.000 1.113 304 L CA 0.340 55.270 54.840 0.149 0.000 0.861 304 L CB -0.029 42.084 42.059 0.090 0.000 1.012 304 L HN 0.303 nan 8.230 nan 0.000 0.461 305 N N 0.015 118.886 118.700 0.286 0.000 2.314 305 N HA 0.223 4.961 4.740 -0.003 0.000 0.294 305 N C 0.488 175.987 175.510 -0.018 0.000 1.029 305 N CA -0.338 52.795 53.050 0.138 0.000 0.845 305 N CB 1.819 40.346 38.487 0.068 0.000 1.321 305 N HN 0.015 nan 8.380 nan 0.000 0.481 306 R N 0.816 121.028 120.500 -0.480 0.000 2.075 306 R HA 0.022 4.360 4.340 -0.003 0.000 0.232 306 R C -0.390 175.704 176.300 -0.342 0.000 1.126 306 R CA 0.962 56.525 56.100 -0.894 0.000 0.963 306 R CB 0.082 29.895 30.300 -0.811 0.000 0.858 306 R HN 0.557 nan 8.270 nan 0.000 0.435 307 D N 0.112 120.398 120.400 -0.191 0.000 2.780 307 D HA 0.277 4.915 4.640 -0.003 0.000 0.242 307 D C -1.421 174.848 176.300 -0.052 0.000 1.135 307 D CA -0.573 53.371 54.000 -0.094 0.000 0.859 307 D CB 2.516 43.267 40.800 -0.081 0.000 1.530 307 D HN -0.171 nan 8.370 nan 0.000 0.493 308 L N 2.058 123.269 121.223 -0.020 0.000 2.406 308 L HA 0.348 4.686 4.340 -0.003 0.000 0.270 308 L C -1.228 175.643 176.870 0.000 0.000 0.982 308 L CA -0.847 53.991 54.840 -0.004 0.000 0.843 308 L CB 1.584 43.651 42.059 0.013 0.000 1.225 308 L HN 0.192 nan 8.230 nan 0.000 0.412 309 V N 6.541 126.454 119.914 -0.001 0.000 2.235 309 V HA 0.410 4.528 4.120 -0.003 0.000 0.266 309 V C 0.189 176.286 176.094 0.005 0.000 1.055 309 V CA -0.537 61.764 62.300 0.001 0.000 0.844 309 V CB 0.236 32.057 31.823 -0.003 0.000 1.097 309 V HN 0.710 nan 8.190 nan 0.000 0.453 310 L N 0.000 121.228 121.223 0.008 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.846 54.840 0.011 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502