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 1sku_1_C 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 ANVNAQFVLR 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 0.000 177.508 177.584 -0.127 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.867 19.000 -0.221 0.000 0.831 2 N N 1.968 120.640 118.700 -0.047 0.000 3.585 2 N HA -0.104 4.635 4.740 -0.002 0.000 0.280 2 N C -1.837 173.710 175.510 0.061 0.000 1.982 2 N CA 0.808 53.867 53.050 0.015 0.000 2.260 2 N CB 0.257 38.767 38.487 0.039 0.000 0.635 2 N HN 0.339 nan 8.380 nan 0.000 0.546 3 P HA -0.073 nan 4.420 nan 0.000 0.220 3 P C 1.305 178.644 177.300 0.065 0.000 1.148 3 P CA 0.725 63.855 63.100 0.050 0.000 0.803 3 P CB 0.336 32.055 31.700 0.032 0.000 0.782 4 L N -1.783 119.486 121.223 0.076 0.000 2.728 4 L HA 0.242 4.581 4.340 -0.002 0.000 0.235 4 L C 0.139 177.060 176.870 0.085 0.000 1.197 4 L CA -1.022 53.855 54.840 0.063 0.000 0.992 4 L CB -1.500 40.589 42.059 0.051 0.000 1.263 4 L HN -0.139 nan 8.230 nan 0.000 0.484 5 Y N 1.795 122.085 120.300 -0.016 0.000 2.496 5 Y HA 0.159 4.709 4.550 -0.001 0.000 0.334 5 Y C 0.685 176.559 175.900 -0.044 0.000 1.080 5 Y CA -0.317 57.771 58.100 -0.021 0.000 1.355 5 Y CB 0.125 38.578 38.460 -0.013 0.000 1.193 5 Y HN 0.327 nan 8.280 nan 0.000 0.523 6 Q N 2.367 121.846 119.800 -0.535 0.000 2.478 6 Q HA -0.255 4.084 4.340 -0.002 0.000 0.286 6 Q C -0.841 174.948 176.000 -0.352 0.000 1.299 6 Q CA 0.778 56.286 55.803 -0.492 0.000 0.826 6 Q CB -1.220 27.187 28.738 -0.552 0.000 1.199 6 Q HN 0.573 nan 8.270 nan 0.000 0.451 7 K N 0.363 120.594 120.400 -0.282 0.000 2.221 7 K HA 0.506 4.825 4.320 -0.002 0.000 0.243 7 K C -0.367 176.055 176.600 -0.297 0.000 0.968 7 K CA -0.635 55.491 56.287 -0.269 0.000 0.846 7 K CB 0.859 33.305 32.500 -0.091 0.000 1.141 7 K HN 0.122 nan 8.250 nan 0.000 0.434 8 H N 2.387 121.454 119.070 -0.006 0.000 2.489 8 H HA 0.280 4.835 4.556 -0.001 0.000 0.322 8 H C -0.093 175.248 175.328 0.021 0.000 1.091 8 H CA -0.340 55.710 56.048 0.003 0.000 1.291 8 H CB 0.876 30.636 29.762 -0.003 0.000 1.436 8 H HN 0.272 nan 8.280 nan 0.000 0.480 9 I N 5.191 125.851 120.570 0.150 0.000 2.373 9 I HA -0.022 4.148 4.170 -0.002 0.000 0.287 9 I C 1.083 177.269 176.117 0.116 0.000 1.124 9 I CA -0.063 61.309 61.300 0.121 0.000 1.273 9 I CB -0.496 37.580 38.000 0.127 0.000 1.578 9 I HN 0.473 nan 8.210 nan 0.000 0.572 10 I N 0.301 120.931 120.570 0.099 0.000 2.494 10 I HA 0.045 4.214 4.170 -0.002 0.000 0.250 10 I C 1.186 177.343 176.117 0.066 0.000 1.112 10 I CA 0.904 62.243 61.300 0.065 0.000 1.438 10 I CB -0.329 37.689 38.000 0.031 0.000 1.111 10 I HN 0.327 nan 8.210 nan 0.000 0.431 11 S N -0.266 115.474 115.700 0.067 0.000 2.588 11 S HA 0.485 4.954 4.470 -0.002 0.000 0.275 11 S C 0.701 175.343 174.600 0.070 0.000 1.130 11 S CA -0.610 57.629 58.200 0.065 0.000 0.855 11 S CB 1.559 64.786 63.200 0.045 0.000 1.116 11 S HN -0.015 nan 8.310 nan 0.000 0.472 12 I N 3.293 123.907 120.570 0.074 0.000 2.546 12 I HA -0.052 4.117 4.170 -0.002 0.000 0.255 12 I C 1.589 177.740 176.117 0.057 0.000 1.163 12 I CA 1.280 62.622 61.300 0.071 0.000 1.457 12 I CB -1.537 36.508 38.000 0.075 0.000 1.092 12 I HN 0.661 nan 8.210 nan 0.000 0.434 13 N N 0.968 119.698 118.700 0.049 0.000 2.223 13 N HA -0.181 4.558 4.740 -0.002 0.000 0.185 13 N C 1.235 176.763 175.510 0.030 0.000 1.016 13 N CA 1.229 54.301 53.050 0.037 0.000 0.863 13 N CB -0.066 38.440 38.487 0.031 0.000 0.983 13 N HN 0.274 nan 8.380 nan 0.000 0.429 14 D N 0.468 120.889 120.400 0.035 0.000 2.178 14 D HA -0.023 4.616 4.640 -0.002 0.000 0.202 14 D C 0.138 176.457 176.300 0.032 0.000 0.974 14 D CA 0.539 54.558 54.000 0.032 0.000 0.841 14 D CB -0.123 40.702 40.800 0.041 0.000 0.953 14 D HN 0.272 nan 8.370 nan 0.000 0.478 15 L N 1.621 122.867 121.223 0.038 0.000 2.369 15 L HA 0.160 4.499 4.340 -0.002 0.000 0.279 15 L C 1.223 178.105 176.870 0.018 0.000 1.108 15 L CA -0.539 54.322 54.840 0.035 0.000 0.852 15 L CB 0.537 42.626 42.059 0.051 0.000 1.169 15 L HN -0.062 nan 8.230 nan 0.000 0.452 16 S N 3.811 119.514 115.700 0.006 0.000 2.602 16 S HA 0.213 4.683 4.470 -0.002 0.000 0.257 16 S C 1.241 175.814 174.600 -0.045 0.000 1.250 16 S CA -0.438 57.752 58.200 -0.018 0.000 0.986 16 S CB 0.999 64.189 63.200 -0.017 0.000 1.040 16 S HN 0.673 nan 8.310 nan 0.000 0.562 17 R N 0.846 121.294 120.500 -0.086 0.000 2.062 17 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 17 R C 1.877 178.109 176.300 -0.113 0.000 1.136 17 R CA 2.214 58.214 56.100 -0.166 0.000 0.948 17 R CB -1.009 29.176 30.300 -0.192 0.000 0.845 17 R HN 0.913 nan 8.270 nan 0.000 0.430 18 D N -0.738 119.625 120.400 -0.061 0.000 2.312 18 D HA -0.097 4.542 4.640 -0.002 0.000 0.211 18 D C 0.979 177.281 176.300 0.004 0.000 0.964 18 D CA 0.836 54.823 54.000 -0.023 0.000 0.877 18 D CB -0.187 40.604 40.800 -0.014 0.000 0.924 18 D HN 0.242 nan 8.370 nan 0.000 0.515 19 D N 0.187 120.589 120.400 0.005 0.000 2.117 19 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 19 D C 1.797 178.123 176.300 0.044 0.000 0.982 19 D CA 0.724 54.739 54.000 0.024 0.000 0.828 19 D CB -0.022 40.792 40.800 0.024 0.000 0.967 19 D HN 0.167 nan 8.370 nan 0.000 0.464 20 L N 0.038 121.293 121.223 0.053 0.000 2.156 20 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 20 L C 1.437 178.388 176.870 0.135 0.000 1.095 20 L CA 0.935 55.837 54.840 0.105 0.000 0.770 20 L CB -0.111 42.038 42.059 0.151 0.000 0.914 20 L HN 0.024 nan 8.230 nan 0.000 0.439 21 N N -0.839 117.932 118.700 0.119 0.000 2.467 21 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 21 N C 1.446 177.006 175.510 0.083 0.000 1.106 21 N CA 0.155 53.285 53.050 0.133 0.000 0.892 21 N CB 0.286 38.848 38.487 0.124 0.000 0.969 21 N HN 0.167 nan 8.380 nan 0.000 0.454 22 L N -0.519 120.739 121.223 0.059 0.000 2.168 22 L HA 0.131 4.470 4.340 -0.002 0.000 0.203 22 L C 1.447 178.335 176.870 0.030 0.000 1.078 22 L CA 1.159 56.023 54.840 0.040 0.000 0.780 22 L CB -0.165 41.914 42.059 0.034 0.000 0.939 22 L HN -0.118 nan 8.230 nan 0.000 0.451 23 V N -0.009 119.924 119.914 0.030 0.000 2.719 23 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 23 V C 2.568 178.638 176.094 -0.040 0.000 1.065 23 V CA 0.973 63.275 62.300 0.003 0.000 1.086 23 V CB -0.513 31.320 31.823 0.016 0.000 0.700 23 V HN 0.381 nan 8.190 nan 0.000 0.467 24 L N 0.343 121.573 121.223 0.012 0.000 2.093 24 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 24 L C 2.685 179.566 176.870 0.019 0.000 1.085 24 L CA 2.092 56.949 54.840 0.030 0.000 0.755 24 L CB -1.023 41.127 42.059 0.152 0.000 0.904 24 L HN 0.420 nan 8.230 nan 0.000 0.435 25 A N -0.815 122.027 122.820 0.036 0.000 1.968 25 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 25 A C 2.225 179.807 177.584 -0.004 0.000 1.169 25 A CA 1.818 53.876 52.037 0.036 0.000 0.638 25 A CB -0.576 18.448 19.000 0.040 0.000 0.812 25 A HN 0.384 nan 8.150 nan 0.000 0.446 26 T N 0.009 114.546 114.554 -0.028 0.000 2.951 26 T HA 0.144 4.493 4.350 -0.002 0.000 0.268 26 T C 2.036 176.686 174.700 -0.084 0.000 1.073 26 T CA 1.063 63.142 62.100 -0.035 0.000 1.134 26 T CB -0.157 68.702 68.868 -0.015 0.000 0.884 26 T HN 0.531 nan 8.240 nan 0.000 0.479 27 A N 1.074 123.772 122.820 -0.203 0.000 2.016 27 A HA 0.455 4.774 4.320 -0.002 0.000 0.217 27 A C 2.444 179.827 177.584 -0.335 0.000 1.162 27 A CA 1.165 52.963 52.037 -0.398 0.000 0.662 27 A CB -0.577 17.857 19.000 -0.944 0.000 0.812 27 A HN 0.468 nan 8.150 nan 0.000 0.450 28 A N -0.985 121.765 122.820 -0.117 0.000 2.123 28 A HA 0.141 4.460 4.320 -0.002 0.000 0.214 28 A C 1.948 179.528 177.584 -0.007 0.000 1.152 28 A CA 1.543 53.632 52.037 0.087 0.000 0.728 28 A CB -0.108 19.010 19.000 0.198 0.000 0.814 28 A HN 0.320 nan 8.150 nan 0.000 0.464 29 K N -0.344 120.040 120.400 -0.027 0.000 2.166 29 K HA 0.290 4.609 4.320 -0.002 0.000 0.201 29 K C 1.589 178.175 176.600 -0.024 0.000 1.052 29 K CA 0.662 56.938 56.287 -0.017 0.000 0.969 29 K CB -0.258 32.240 32.500 -0.004 0.000 0.761 29 K HN 0.430 nan 8.250 nan 0.000 0.459 30 L N 0.471 121.679 121.223 -0.025 0.000 2.217 30 L HA -0.032 4.307 4.340 -0.002 0.000 0.211 30 L C 2.287 179.146 176.870 -0.018 0.000 1.107 30 L CA 0.990 55.839 54.840 0.015 0.000 0.783 30 L CB -0.231 41.870 42.059 0.070 0.000 0.919 30 L HN 0.116 nan 8.230 nan 0.000 0.442 31 K N 0.745 121.018 120.400 -0.212 0.000 2.097 31 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 31 K C 2.128 178.589 176.600 -0.232 0.000 1.050 31 K CA 1.199 57.154 56.287 -0.553 0.000 0.938 31 K CB -0.026 31.867 32.500 -1.012 0.000 0.718 31 K HN 0.239 nan 8.250 nan 0.000 0.442 32 A N 0.581 123.326 122.820 -0.126 0.000 1.969 32 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 32 A C 0.059 177.629 177.584 -0.022 0.000 1.169 32 A CA 1.139 53.142 52.037 -0.057 0.000 0.635 32 A CB -0.145 18.836 19.000 -0.032 0.000 0.810 32 A HN 0.446 nan 8.150 nan 0.000 0.445 33 N N -0.621 118.072 118.700 -0.011 0.000 2.629 33 N HA 0.362 5.101 4.740 -0.002 0.000 0.277 33 N C -3.228 172.302 175.510 0.033 0.000 1.188 33 N CA -1.021 52.037 53.050 0.013 0.000 0.835 33 N CB 2.009 40.503 38.487 0.011 0.000 1.420 33 N HN -0.071 nan 8.380 nan 0.000 0.542 34 P HA -0.037 nan 4.420 nan 0.000 0.266 34 P C -0.606 176.728 177.300 0.057 0.000 1.193 34 P CA 0.089 63.234 63.100 0.075 0.000 0.770 34 P CB 0.600 32.346 31.700 0.077 0.000 0.836 35 Q N 3.121 122.959 119.800 0.064 0.000 2.788 35 Q HA 0.210 4.549 4.340 -0.002 0.000 0.285 35 Q C -1.709 174.317 176.000 0.045 0.000 1.063 35 Q CA -2.104 53.728 55.803 0.048 0.000 0.958 35 Q CB 0.330 29.097 28.738 0.048 0.000 1.211 35 Q HN 0.282 nan 8.270 nan 0.000 0.478 36 P HA -0.184 nan 4.420 nan 0.000 0.216 36 P C -0.456 176.857 177.300 0.021 0.000 1.154 36 P CA 1.380 64.500 63.100 0.034 0.000 0.865 36 P CB 0.511 32.228 31.700 0.028 0.000 0.789 37 E N -1.621 118.585 120.200 0.010 0.000 4.044 37 E HA 0.133 4.482 4.350 -0.002 0.000 0.216 37 E C 0.623 177.219 176.600 -0.006 0.000 1.104 37 E CA -0.322 56.071 56.400 -0.012 0.000 1.383 37 E CB 0.201 29.884 29.700 -0.028 0.000 1.195 37 E HN -0.033 nan 8.360 nan 0.000 0.442 38 L N 0.251 121.480 121.223 0.010 0.000 2.049 38 L HA 0.080 4.419 4.340 -0.002 0.000 0.203 38 L C 0.914 177.797 176.870 0.021 0.000 1.074 38 L CA 1.688 56.541 54.840 0.021 0.000 0.749 38 L CB 0.166 42.245 42.059 0.033 0.000 0.907 38 L HN 0.303 nan 8.230 nan 0.000 0.439 39 L N 1.655 122.888 121.223 0.018 0.000 2.934 39 L HA 0.176 4.515 4.340 -0.002 0.000 0.233 39 L C 0.272 177.134 176.870 -0.013 0.000 1.358 39 L CA -0.169 54.682 54.840 0.018 0.000 1.233 39 L CB -0.711 41.363 42.059 0.025 0.000 1.594 39 L HN 0.101 nan 8.230 nan 0.000 0.439 40 K N 0.594 120.966 120.400 -0.047 0.000 2.270 40 K HA 0.114 4.433 4.320 -0.002 0.000 0.276 40 K C 0.229 176.753 176.600 -0.127 0.000 1.023 40 K CA -0.164 56.020 56.287 -0.171 0.000 0.955 40 K CB 0.382 32.719 32.500 -0.271 0.000 0.975 40 K HN 0.429 nan 8.250 nan 0.000 0.471 41 H N 0.345 119.426 119.070 0.018 0.000 2.936 41 H HA -0.132 4.423 4.556 -0.002 0.000 0.276 41 H C -0.691 174.647 175.328 0.017 0.000 1.216 41 H CA 0.702 56.760 56.048 0.017 0.000 1.132 41 H CB -0.619 29.154 29.762 0.019 0.000 1.303 41 H HN 0.292 nan 8.280 nan 0.000 0.370 42 K N 1.094 121.543 120.400 0.081 0.000 2.358 42 K HA 0.519 4.838 4.320 -0.002 0.000 0.260 42 K C -0.227 176.390 176.600 0.028 0.000 0.956 42 K CA -0.755 55.566 56.287 0.057 0.000 0.834 42 K CB 2.334 34.860 32.500 0.043 0.000 1.102 42 K HN -0.002 nan 8.250 nan 0.000 0.431 43 V N 4.346 124.281 119.914 0.035 0.000 2.481 43 V HA 0.515 4.634 4.120 -0.002 0.000 0.286 43 V C 0.270 176.376 176.094 0.020 0.000 1.042 43 V CA -0.805 61.509 62.300 0.023 0.000 0.928 43 V CB 0.999 32.847 31.823 0.040 0.000 0.986 43 V HN 0.566 nan 8.190 nan 0.000 0.462 44 I N 3.277 123.848 120.570 0.002 0.000 2.478 44 I HA 0.624 4.793 4.170 -0.002 0.000 0.287 44 I C 0.180 176.296 176.117 -0.002 0.000 1.042 44 I CA -0.654 60.644 61.300 -0.003 0.000 1.067 44 I CB 1.850 39.839 38.000 -0.019 0.000 1.233 44 I HN 0.641 nan 8.210 nan 0.000 0.431 45 A N 3.683 126.511 122.820 0.012 0.000 2.362 45 A HA 0.428 4.747 4.320 -0.002 0.000 0.276 45 A C 0.446 178.010 177.584 -0.034 0.000 1.153 45 A CA -0.176 51.873 52.037 0.020 0.000 0.813 45 A CB 0.665 19.703 19.000 0.062 0.000 1.081 45 A HN 0.672 nan 8.150 nan 0.000 0.507 46 S N 2.359 118.034 115.700 -0.043 0.000 3.208 46 S HA 0.208 4.677 4.470 -0.002 0.000 0.195 46 S C -0.253 174.263 174.600 -0.140 0.000 1.394 46 S CA -0.540 57.640 58.200 -0.034 0.000 1.127 46 S CB -1.181 61.999 63.200 -0.033 0.000 1.282 46 S HN 0.699 nan 8.310 nan 0.000 0.513 47 C N 3.935 123.052 119.300 -0.305 0.000 2.428 47 C HA 0.327 4.786 4.460 -0.002 0.000 0.362 47 C C 0.086 174.558 174.990 -0.864 0.000 1.114 47 C CA -0.680 57.797 59.018 -0.901 0.000 1.473 47 C CB -2.446 25.023 27.740 -0.452 0.000 2.003 47 C HN 0.679 nan 8.230 nan 0.000 0.526 48 F N 2.919 122.212 119.950 -1.094 0.000 2.384 48 F HA 0.320 4.844 4.527 -0.004 0.000 0.359 48 F C 0.901 176.404 175.800 -0.496 0.000 1.143 48 F CA -1.019 56.645 58.000 -0.560 0.000 1.216 48 F CB -0.064 38.736 39.000 -0.334 0.000 1.512 48 F HN 0.538 nan 8.300 nan 0.000 0.573 49 F N 0.185 120.025 119.950 -0.184 0.000 2.641 49 F HA -0.058 4.466 4.527 -0.005 0.000 0.298 49 F C 1.225 176.946 175.800 -0.131 0.000 1.146 49 F CA 0.673 58.601 58.000 -0.120 0.000 1.464 49 F CB -0.082 38.692 39.000 -0.377 0.000 1.101 49 F HN 0.282 nan 8.300 nan 0.000 0.585 50 E N 0.471 120.707 120.200 0.060 0.000 2.234 50 E HA 0.563 4.912 4.350 -0.002 0.000 0.266 50 E C -0.882 175.800 176.600 0.136 0.000 0.877 50 E CA -0.915 55.524 56.400 0.064 0.000 0.758 50 E CB 1.688 31.404 29.700 0.027 0.000 1.170 50 E HN -0.010 nan 8.360 nan 0.000 0.415 51 A N 2.932 125.813 122.820 0.101 0.000 2.492 51 A HA 0.295 4.614 4.320 -0.002 0.000 0.254 51 A C -0.074 177.578 177.584 0.114 0.000 1.091 51 A CA 0.312 52.406 52.037 0.095 0.000 0.768 51 A CB 0.408 19.438 19.000 0.050 0.000 1.028 51 A HN 0.323 nan 8.150 nan 0.000 0.498 52 S N 1.880 117.651 115.700 0.119 0.000 2.357 52 S HA 0.289 4.758 4.470 -0.002 0.000 0.209 52 S C 0.618 175.224 174.600 0.011 0.000 0.981 52 S CA -0.002 58.270 58.200 0.120 0.000 1.106 52 S CB 0.087 63.442 63.200 0.260 0.000 1.266 52 S HN 0.728 nan 8.310 nan 0.000 0.410 53 T N 3.962 118.507 114.554 -0.016 0.000 3.035 53 T HA 0.010 4.359 4.350 -0.002 0.000 0.268 53 T C 1.916 176.594 174.700 -0.036 0.000 1.109 53 T CA 0.642 62.705 62.100 -0.062 0.000 1.119 53 T CB -0.019 68.822 68.868 -0.045 0.000 0.900 53 T HN 0.527 nan 8.240 nan 0.000 0.503 54 R N 1.016 121.528 120.500 0.019 0.000 2.055 54 R HA -0.017 4.322 4.340 -0.002 0.000 0.228 54 R C 2.657 178.996 176.300 0.067 0.000 1.143 54 R CA 1.576 57.703 56.100 0.045 0.000 0.945 54 R CB -0.788 29.562 30.300 0.084 0.000 0.841 54 R HN 0.237 nan 8.270 nan 0.000 0.429 55 T N 0.630 115.270 114.554 0.143 0.000 2.951 55 T HA -0.044 4.305 4.350 -0.002 0.000 0.268 55 T C 1.748 176.583 174.700 0.224 0.000 1.073 55 T CA 0.789 63.044 62.100 0.258 0.000 1.134 55 T CB -0.028 69.120 68.868 0.466 0.000 0.884 55 T HN 0.208 nan 8.240 nan 0.000 0.479 56 R N 0.398 120.827 120.500 -0.119 0.000 2.153 56 R HA 0.150 4.489 4.340 -0.002 0.000 0.218 56 R C 2.026 178.212 176.300 -0.190 0.000 1.072 56 R CA 0.528 56.307 56.100 -0.533 0.000 0.990 56 R CB -0.100 29.542 30.300 -1.096 0.000 0.889 56 R HN 0.295 nan 8.270 nan 0.000 0.452 57 L N -0.145 121.018 121.223 -0.100 0.000 2.240 57 L HA -0.038 4.301 4.340 -0.002 0.000 0.211 57 L C 2.156 179.022 176.870 -0.005 0.000 1.106 57 L CA 1.067 55.877 54.840 -0.050 0.000 0.793 57 L CB -0.359 41.668 42.059 -0.054 0.000 0.927 57 L HN 0.230 nan 8.230 nan 0.000 0.446 58 S N -0.891 114.818 115.700 0.015 0.000 2.414 58 S HA -0.064 4.405 4.470 -0.002 0.000 0.227 58 S C 1.817 176.424 174.600 0.013 0.000 1.022 58 S CA 0.597 58.790 58.200 -0.011 0.000 0.958 58 S CB 0.034 63.214 63.200 -0.034 0.000 0.797 58 S HN 0.236 nan 8.310 nan 0.000 0.493 59 F N 2.142 122.116 119.950 0.041 0.000 2.118 59 F HA 0.161 4.687 4.527 -0.002 0.000 0.293 59 F C 2.340 178.164 175.800 0.040 0.000 1.102 59 F CA 1.137 59.180 58.000 0.072 0.000 1.247 59 F CB -0.496 38.604 39.000 0.166 0.000 1.017 59 F HN 0.236 nan 8.300 nan 0.000 0.475 60 E N -1.097 119.247 120.200 0.239 0.000 2.204 60 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 60 E C 2.043 178.755 176.600 0.186 0.000 0.990 60 E CA 1.518 58.011 56.400 0.155 0.000 0.821 60 E CB -0.228 29.526 29.700 0.089 0.000 0.750 60 E HN 0.298 nan 8.360 nan 0.000 0.477 61 T N 0.269 114.897 114.554 0.124 0.000 2.737 61 T HA -0.105 4.244 4.350 -0.002 0.000 0.265 61 T C 2.062 176.813 174.700 0.086 0.000 1.038 61 T CA 1.300 63.452 62.100 0.087 0.000 1.144 61 T CB -0.097 68.770 68.868 -0.001 0.000 0.866 61 T HN 0.057 nan 8.240 nan 0.000 0.434 62 S N 0.995 116.732 115.700 0.060 0.000 2.423 62 S HA 0.063 4.532 4.470 -0.002 0.000 0.231 62 S C 2.028 176.677 174.600 0.082 0.000 1.014 62 S CA 0.797 59.024 58.200 0.045 0.000 0.965 62 S CB -0.292 62.918 63.200 0.017 0.000 0.785 62 S HN 0.425 nan 8.310 nan 0.000 0.495 63 M N 0.390 120.048 119.600 0.096 0.000 2.132 63 M HA -0.088 4.391 4.480 -0.002 0.000 0.263 63 M C 1.952 178.231 176.300 -0.035 0.000 1.065 63 M CA 1.299 56.611 55.300 0.021 0.000 1.122 63 M CB -0.460 32.119 32.600 -0.035 0.000 1.365 63 M HN 0.299 nan 8.290 nan 0.000 0.411 64 H N -0.336 118.753 119.070 0.031 0.000 2.524 64 H HA 0.062 4.617 4.556 -0.002 0.000 0.282 64 H C 2.036 177.371 175.328 0.013 0.000 1.016 64 H CA 0.903 56.960 56.048 0.015 0.000 1.270 64 H CB 0.138 29.904 29.762 0.005 0.000 1.394 64 H HN 0.185 nan 8.280 nan 0.000 0.568 65 R N 0.561 121.134 120.500 0.121 0.000 2.119 65 R HA 0.034 4.373 4.340 -0.002 0.000 0.222 65 R C 2.095 178.436 176.300 0.069 0.000 1.088 65 R CA 0.299 56.449 56.100 0.083 0.000 0.984 65 R CB -0.408 29.929 30.300 0.062 0.000 0.884 65 R HN 0.318 nan 8.270 nan 0.000 0.447 66 L N -0.494 120.763 121.223 0.056 0.000 2.592 66 L HA 0.225 4.564 4.340 -0.002 0.000 0.227 66 L C 0.681 177.563 176.870 0.019 0.000 1.127 66 L CA 0.401 55.265 54.840 0.040 0.000 0.884 66 L CB 0.060 42.143 42.059 0.041 0.000 1.065 66 L HN 0.286 nan 8.230 nan 0.000 0.457 67 G N 0.841 109.653 108.800 0.020 0.000 2.291 67 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.271 67 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.271 67 G C -0.015 174.862 174.900 -0.040 0.000 1.099 67 G CA 0.030 45.131 45.100 0.002 0.000 0.919 67 G HN 0.469 nan 8.290 nan 0.000 0.496 68 A N 0.074 122.852 122.820 -0.070 0.000 2.331 68 A HA 0.902 5.221 4.320 -0.002 0.000 0.320 68 A C 0.658 178.133 177.584 -0.180 0.000 1.138 68 A CA 0.392 52.375 52.037 -0.091 0.000 0.790 68 A CB 1.152 20.115 19.000 -0.061 0.000 1.206 68 A HN 1.239 nan 8.150 nan 0.000 0.470 69 S N 0.025 115.661 115.700 -0.107 0.000 2.576 69 S HA 0.441 4.910 4.470 -0.002 0.000 0.272 69 S C 0.015 174.537 174.600 -0.131 0.000 1.352 69 S CA -0.256 57.883 58.200 -0.103 0.000 1.021 69 S CB 0.707 63.896 63.200 -0.018 0.000 0.887 69 S HN 0.791 nan 8.310 nan 0.000 0.542 70 V N 1.375 121.229 119.914 -0.100 0.000 2.808 70 V HA 0.604 4.723 4.120 -0.002 0.000 0.308 70 V C -0.902 175.197 176.094 0.009 0.000 1.099 70 V CA -0.821 61.443 62.300 -0.060 0.000 0.920 70 V CB 1.873 33.641 31.823 -0.092 0.000 1.014 70 V HN 0.809 nan 8.190 nan 0.000 0.425 71 V N 0.948 120.878 119.914 0.028 0.000 2.559 71 V HA 1.038 5.157 4.120 -0.002 0.000 0.289 71 V C -0.060 176.083 176.094 0.082 0.000 1.036 71 V CA 0.237 62.573 62.300 0.060 0.000 0.887 71 V CB 0.851 32.719 31.823 0.075 0.000 1.022 71 V HN 1.142 nan 8.190 nan 0.000 0.442 72 G N 3.374 112.220 108.800 0.078 0.000 2.911 72 G HA2 0.974 4.933 3.960 -0.002 0.000 0.299 72 G HA3 0.974 4.933 3.960 -0.002 0.000 0.299 72 G C -1.323 173.678 174.900 0.168 0.000 1.283 72 G CA -0.257 44.888 45.100 0.075 0.000 0.805 72 G HN 1.522 nan 8.290 nan 0.000 0.548 73 F N -2.091 117.824 119.950 -0.057 0.000 2.985 73 F HA 0.789 5.313 4.527 -0.005 0.000 0.322 73 F C -0.856 174.902 175.800 -0.071 0.000 1.187 73 F CA -1.174 56.783 58.000 -0.073 0.000 0.910 73 F CB 1.553 40.495 39.000 -0.097 0.000 1.411 73 F HN 0.564 nan 8.300 nan 0.000 0.492 74 S N 0.617 116.418 115.700 0.167 0.000 2.721 74 S HA 0.162 4.631 4.470 -0.002 0.000 0.264 74 S C -0.097 174.628 174.600 0.209 0.000 1.161 74 S CA -0.583 57.661 58.200 0.075 0.000 1.113 74 S CB 1.179 64.383 63.200 0.006 0.000 1.079 74 S HN 0.813 nan 8.310 nan 0.000 0.479 75 D N 2.769 123.332 120.400 0.270 0.000 2.191 75 D HA -0.205 4.435 4.640 -0.002 0.000 0.195 75 D C 0.892 177.256 176.300 0.107 0.000 1.003 75 D CA 2.085 56.203 54.000 0.197 0.000 0.867 75 D CB -0.114 40.810 40.800 0.206 0.000 0.926 75 D HN 0.724 nan 8.370 nan 0.000 0.450 76 S N -1.371 114.379 115.700 0.082 0.000 3.549 76 S HA -0.221 4.248 4.470 -0.002 0.000 0.366 76 S C 0.725 175.349 174.600 0.040 0.000 1.012 76 S CA 1.361 59.592 58.200 0.051 0.000 1.141 76 S CB -1.777 61.448 63.200 0.043 0.000 0.910 76 S HN 1.020 nan 8.310 nan 0.000 0.471 77 A N -0.733 122.112 122.820 0.042 0.000 3.172 77 A HA -0.299 4.020 4.320 -0.002 0.000 0.263 77 A C 1.126 178.727 177.584 0.028 0.000 1.215 77 A CA 2.055 54.110 52.037 0.030 0.000 1.065 77 A CB -2.245 16.766 19.000 0.019 0.000 1.148 77 A HN 1.278 nan 8.150 nan 0.000 0.904 78 N N -2.906 115.814 118.700 0.033 0.000 2.765 78 N HA 0.140 4.879 4.740 -0.002 0.000 0.256 78 N C 0.497 176.020 175.510 0.022 0.000 0.985 78 N CA 0.825 53.888 53.050 0.021 0.000 0.980 78 N CB -0.140 38.354 38.487 0.011 0.000 1.701 78 N HN 0.908 nan 8.380 nan 0.000 0.683 79 T N 0.883 115.449 114.554 0.021 0.000 0.541 79 T HA -0.172 4.178 4.350 -0.002 0.000 0.774 79 T C 0.895 175.568 174.700 -0.045 0.000 0.992 79 T CA 0.856 62.946 62.100 -0.017 0.000 4.077 79 T CB -0.210 68.682 68.868 0.041 0.000 2.303 79 T HN 0.426 nan 8.240 nan 0.000 0.398 80 S N 2.131 117.769 115.700 -0.103 0.000 2.414 80 S HA 0.072 4.541 4.470 -0.002 0.000 0.227 80 S C 1.167 175.729 174.600 -0.063 0.000 1.022 80 S CA 0.422 58.573 58.200 -0.082 0.000 0.958 80 S CB 0.104 63.241 63.200 -0.104 0.000 0.797 80 S HN 0.543 nan 8.310 nan 0.000 0.493 81 L N 2.327 123.513 121.223 -0.062 0.000 2.796 81 L HA 0.460 4.799 4.340 -0.002 0.000 0.235 81 L C 0.816 177.702 176.870 0.026 0.000 1.344 81 L CA 0.100 54.929 54.840 -0.018 0.000 1.245 81 L CB -1.021 41.034 42.059 -0.005 0.000 1.556 81 L HN 0.220 nan 8.230 nan 0.000 0.423 82 G N -0.633 108.172 108.800 0.009 0.000 2.664 82 G HA2 0.409 4.368 3.960 -0.002 0.000 0.303 82 G HA3 0.409 4.368 3.960 -0.002 0.000 0.303 82 G C -0.129 174.772 174.900 0.002 0.000 1.243 82 G CA -0.595 44.515 45.100 0.017 0.000 0.826 82 G HN -0.057 nan 8.290 nan 0.000 0.498 83 K N -0.334 120.069 120.400 0.005 0.000 3.129 83 K HA -0.140 4.179 4.320 -0.002 0.000 0.273 83 K C 0.054 176.650 176.600 -0.006 0.000 1.123 83 K CA 1.119 57.405 56.287 -0.001 0.000 0.800 83 K CB -1.323 31.175 32.500 -0.002 0.000 1.238 83 K HN 0.743 nan 8.250 nan 0.000 0.492 84 K N -1.748 118.646 120.400 -0.009 0.000 6.739 84 K HA -0.173 4.146 4.320 -0.002 0.000 0.734 84 K C 0.582 177.171 176.600 -0.017 0.000 2.222 84 K CA 1.585 57.864 56.287 -0.015 0.000 1.670 84 K CB -1.390 31.101 32.500 -0.014 0.000 1.867 84 K HN 0.974 nan 8.250 nan 0.000 0.308 85 G N 1.714 110.501 108.800 -0.022 0.000 2.935 85 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.213 85 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.213 85 G C -0.486 174.396 174.900 -0.029 0.000 0.984 85 G CA 0.307 45.393 45.100 -0.023 0.000 0.790 85 G HN 0.573 nan 8.290 nan 0.000 0.538 86 E N 1.421 121.601 120.200 -0.034 0.000 2.313 86 E HA 0.537 4.886 4.350 -0.002 0.000 0.280 86 E C 0.165 176.729 176.600 -0.059 0.000 0.898 86 E CA 0.086 56.460 56.400 -0.044 0.000 0.803 86 E CB 0.725 30.404 29.700 -0.034 0.000 1.286 86 E HN 0.366 nan 8.360 nan 0.000 0.401 87 T N 1.678 116.176 114.554 -0.093 0.000 2.868 87 T HA 0.150 4.499 4.350 -0.002 0.000 0.292 87 T C 1.146 175.748 174.700 -0.163 0.000 1.028 87 T CA -0.617 61.403 62.100 -0.134 0.000 1.059 87 T CB 0.849 69.611 68.868 -0.176 0.000 0.991 87 T HN 0.523 nan 8.240 nan 0.000 0.531 88 L N 1.518 122.618 121.223 -0.206 0.000 2.191 88 L HA 0.129 4.468 4.340 -0.002 0.000 0.212 88 L C 2.581 179.267 176.870 -0.306 0.000 1.103 88 L CA 2.033 56.720 54.840 -0.254 0.000 0.769 88 L CB -1.380 40.466 42.059 -0.356 0.000 0.908 88 L HN 0.923 nan 8.230 nan 0.000 0.438 89 A N -0.969 121.571 122.820 -0.467 0.000 1.969 89 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 89 A C 1.928 179.153 177.584 -0.599 0.000 1.169 89 A CA 1.642 53.150 52.037 -0.881 0.000 0.635 89 A CB -0.602 17.454 19.000 -1.573 0.000 0.810 89 A HN 0.493 nan 8.150 nan 0.000 0.445 90 D N -0.546 119.640 120.400 -0.357 0.000 2.149 90 D HA -0.067 4.572 4.640 -0.002 0.000 0.201 90 D C 1.947 178.168 176.300 -0.131 0.000 0.972 90 D CA 1.734 55.615 54.000 -0.199 0.000 0.835 90 D CB -0.663 40.054 40.800 -0.138 0.000 0.966 90 D HN 0.363 nan 8.370 nan 0.000 0.476 91 T N 0.747 115.242 114.554 -0.098 0.000 2.788 91 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 91 T C 2.110 176.805 174.700 -0.008 0.000 1.044 91 T CA 0.601 62.694 62.100 -0.012 0.000 1.139 91 T CB -0.091 68.852 68.868 0.125 0.000 0.867 91 T HN 0.110 nan 8.240 nan 0.000 0.454 92 I N 0.804 121.358 120.570 -0.026 0.000 2.761 92 I HA -0.033 4.136 4.170 -0.002 0.000 0.261 92 I C 2.387 178.496 176.117 -0.014 0.000 1.198 92 I CA 0.564 61.867 61.300 0.006 0.000 1.482 92 I CB -0.042 37.971 38.000 0.022 0.000 1.100 92 I HN 0.099 nan 8.210 nan 0.000 0.445 93 S N -0.250 115.428 115.700 -0.037 0.000 2.423 93 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 93 S C 1.974 176.529 174.600 -0.076 0.000 1.014 93 S CA 0.927 59.123 58.200 -0.008 0.000 0.965 93 S CB 0.026 63.230 63.200 0.007 0.000 0.785 93 S HN 0.233 nan 8.310 nan 0.000 0.495 94 V N 1.168 120.985 119.914 -0.162 0.000 2.575 94 V HA 0.027 4.146 4.120 -0.002 0.000 0.242 94 V C 1.910 177.603 176.094 -0.667 0.000 1.045 94 V CA 0.787 62.878 62.300 -0.348 0.000 1.065 94 V CB -0.357 31.274 31.823 -0.321 0.000 0.717 94 V HN 0.353 nan 8.190 nan 0.000 0.467 95 I N 0.501 120.814 120.570 -0.430 0.000 2.493 95 I HA -0.120 4.049 4.170 -0.002 0.000 0.254 95 I C 2.497 178.529 176.117 -0.141 0.000 1.160 95 I CA 1.105 62.209 61.300 -0.327 0.000 1.445 95 I CB -1.324 36.644 38.000 -0.053 0.000 1.086 95 I HN 0.191 nan 8.210 nan 0.000 0.433 96 S N 0.401 116.048 115.700 -0.089 0.000 2.368 96 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 96 S C 2.059 176.677 174.600 0.030 0.000 1.029 96 S CA 1.854 60.053 58.200 -0.002 0.000 0.988 96 S CB -0.511 62.701 63.200 0.019 0.000 0.838 96 S HN 0.693 nan 8.310 nan 0.000 0.462 97 T N -0.854 113.707 114.554 0.012 0.000 3.035 97 T HA 0.030 4.380 4.350 -0.002 0.000 0.268 97 T C 1.428 176.297 174.700 0.283 0.000 1.109 97 T CA 0.671 62.842 62.100 0.118 0.000 1.119 97 T CB -0.528 68.413 68.868 0.122 0.000 0.900 97 T HN 0.570 nan 8.240 nan 0.000 0.503 98 Y N 1.467 121.788 120.300 0.035 0.000 2.231 98 Y HA 0.266 4.815 4.550 -0.002 0.000 0.294 98 Y C 1.616 177.534 175.900 0.030 0.000 1.120 98 Y CA -0.021 58.098 58.100 0.032 0.000 1.141 98 Y CB 0.368 38.850 38.460 0.036 0.000 1.022 98 Y HN 0.212 nan 8.280 nan 0.000 0.523 99 V N -3.246 116.787 119.914 0.199 0.000 3.113 99 V HA 0.329 4.448 4.120 -0.002 0.000 0.316 99 V C -0.159 175.981 176.094 0.076 0.000 1.125 99 V CA -0.880 61.490 62.300 0.117 0.000 1.026 99 V CB 1.924 33.808 31.823 0.101 0.000 1.080 99 V HN 0.004 nan 8.190 nan 0.000 0.444 100 D N 0.935 121.367 120.400 0.053 0.000 2.305 100 D HA 0.429 5.068 4.640 -0.002 0.000 0.206 100 D C 0.615 176.925 176.300 0.017 0.000 0.974 100 D CA 1.597 55.617 54.000 0.033 0.000 0.871 100 D CB 1.104 41.923 40.800 0.031 0.000 0.947 100 D HN 0.970 nan 8.370 nan 0.000 0.516 101 A N 0.157 122.988 122.820 0.020 0.000 2.606 101 A HA 0.673 4.992 4.320 -0.002 0.000 0.293 101 A C -1.519 176.069 177.584 0.006 0.000 1.082 101 A CA -0.591 51.452 52.037 0.009 0.000 0.685 101 A CB 1.415 20.414 19.000 -0.002 0.000 1.284 101 A HN 0.011 nan 8.150 nan 0.000 0.408 102 I N 1.479 122.049 120.570 0.000 0.000 2.468 102 I HA 0.330 4.499 4.170 -0.002 0.000 0.284 102 I C -0.950 175.120 176.117 -0.077 0.000 1.038 102 I CA -0.734 60.556 61.300 -0.016 0.000 1.083 102 I CB 1.966 39.982 38.000 0.026 0.000 1.223 102 I HN 0.317 nan 8.210 nan 0.000 0.443 103 V N 7.658 127.468 119.914 -0.173 0.000 2.348 103 V HA 0.431 4.550 4.120 -0.002 0.000 0.270 103 V C 0.154 176.058 176.094 -0.318 0.000 1.037 103 V CA -0.309 61.782 62.300 -0.347 0.000 0.872 103 V CB 1.104 32.506 31.823 -0.701 0.000 1.002 103 V HN 0.711 nan 8.190 nan 0.000 0.464 104 M N 4.352 123.782 119.600 -0.284 0.000 2.395 104 M HA 0.785 5.264 4.480 -0.002 0.000 0.307 104 M C -0.791 175.297 176.300 -0.352 0.000 1.091 104 M CA -0.864 54.286 55.300 -0.251 0.000 0.919 104 M CB 2.298 34.946 32.600 0.080 0.000 1.662 104 M HN 0.388 nan 8.290 nan 0.000 0.440 105 R N 1.906 122.093 120.500 -0.521 0.000 2.360 105 R HA 0.461 4.800 4.340 -0.002 0.000 0.318 105 R C -1.692 174.574 176.300 -0.055 0.000 0.950 105 R CA -0.207 55.639 56.100 -0.423 0.000 0.837 105 R CB 0.865 30.665 30.300 -0.834 0.000 1.165 105 R HN 0.834 nan 8.270 nan 0.000 0.458 106 H N 5.047 124.076 119.070 -0.067 0.000 2.524 106 H HA 0.306 4.863 4.556 0.001 0.000 0.353 106 H C -1.911 173.395 175.328 -0.036 0.000 1.136 106 H CA -2.274 53.762 56.048 -0.020 0.000 1.193 106 H CB 2.551 32.242 29.762 -0.118 0.000 1.558 106 H HN 0.483 nan 8.280 nan 0.000 0.515 107 P HA -0.057 nan 4.420 nan 0.000 0.225 107 P C -0.130 177.226 177.300 0.094 0.000 1.156 107 P CA 0.800 63.928 63.100 0.047 0.000 0.787 107 P CB 0.890 32.594 31.700 0.007 0.000 0.802 108 Q N 0.385 120.313 119.800 0.212 0.000 2.230 108 Q HA 0.248 4.588 4.340 -0.002 0.000 0.248 108 Q C -0.315 175.688 176.000 0.004 0.000 0.915 108 Q CA -0.574 55.281 55.803 0.088 0.000 0.900 108 Q CB 0.859 29.631 28.738 0.056 0.000 1.229 108 Q HN 0.064 nan 8.270 nan 0.000 0.439 109 E N -0.036 120.149 120.200 -0.024 0.000 2.354 109 E HA 0.331 4.680 4.350 -0.002 0.000 0.269 109 E C 0.551 177.105 176.600 -0.077 0.000 1.036 109 E CA 0.663 57.040 56.400 -0.038 0.000 0.876 109 E CB 0.756 30.442 29.700 -0.024 0.000 1.009 109 E HN 0.816 nan 8.360 nan 0.000 0.416 110 G N 1.703 110.457 108.800 -0.077 0.000 2.143 110 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.248 110 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.248 110 G C 0.952 175.765 174.900 -0.145 0.000 0.991 110 G CA 0.482 45.527 45.100 -0.092 0.000 0.689 110 G HN 0.634 nan 8.290 nan 0.000 0.522 111 A N -0.206 122.493 122.820 -0.202 0.000 1.929 111 A HA 0.523 4.842 4.320 -0.002 0.000 0.216 111 A C 2.740 180.193 177.584 -0.220 0.000 1.176 111 A CA 2.186 54.013 52.037 -0.349 0.000 0.628 111 A CB -0.609 18.027 19.000 -0.606 0.000 0.816 111 A HN 1.715 nan 8.150 nan 0.000 0.444 112 A N -0.225 122.519 122.820 -0.127 0.000 1.929 112 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 112 A C 2.190 179.719 177.584 -0.093 0.000 1.176 112 A CA 1.576 53.565 52.037 -0.081 0.000 0.628 112 A CB -0.402 18.573 19.000 -0.041 0.000 0.816 112 A HN 0.512 nan 8.150 nan 0.000 0.444 113 R N -0.596 119.849 120.500 -0.092 0.000 2.092 113 R HA -0.002 4.337 4.340 -0.002 0.000 0.231 113 R C 1.993 178.235 176.300 -0.097 0.000 1.119 113 R CA 1.345 57.385 56.100 -0.100 0.000 0.970 113 R CB -0.394 29.860 30.300 -0.075 0.000 0.864 113 R HN 0.494 nan 8.270 nan 0.000 0.440 114 L N 0.046 121.223 121.223 -0.077 0.000 2.141 114 L HA -0.037 4.302 4.340 -0.002 0.000 0.209 114 L C 2.176 179.090 176.870 0.073 0.000 1.094 114 L CA 1.609 56.446 54.840 -0.005 0.000 0.763 114 L CB -0.253 41.770 42.059 -0.060 0.000 0.908 114 L HN 0.283 nan 8.230 nan 0.000 0.437 115 A N -0.836 121.972 122.820 -0.020 0.000 1.969 115 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 115 A C 2.357 179.935 177.584 -0.010 0.000 1.169 115 A CA 1.784 53.829 52.037 0.013 0.000 0.635 115 A CB -1.096 17.891 19.000 -0.022 0.000 0.810 115 A HN 0.598 nan 8.150 nan 0.000 0.445 116 T N -1.825 112.630 114.554 -0.164 0.000 2.915 116 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 116 T C 1.466 176.034 174.700 -0.220 0.000 1.071 116 T CA 1.434 63.301 62.100 -0.388 0.000 1.132 116 T CB -0.404 67.974 68.868 -0.816 0.000 0.878 116 T HN 0.623 nan 8.240 nan 0.000 0.479 117 E N 0.281 120.385 120.200 -0.160 0.000 2.208 117 E HA 0.015 4.364 4.350 -0.002 0.000 0.193 117 E C 1.007 177.343 176.600 -0.440 0.000 0.988 117 E CA 0.893 57.113 56.400 -0.299 0.000 0.828 117 E CB -0.152 29.317 29.700 -0.384 0.000 0.763 117 E HN 0.672 nan 8.360 nan 0.000 0.478 118 F N -0.129 119.778 119.950 -0.073 0.000 2.678 118 F HA 0.083 4.610 4.527 0.000 0.000 0.305 118 F C 2.281 178.059 175.800 -0.036 0.000 1.090 118 F CA 0.007 57.977 58.000 -0.050 0.000 1.272 118 F CB 0.457 39.425 39.000 -0.054 0.000 1.060 118 F HN -0.057 nan 8.300 nan 0.000 0.576 119 S N -0.837 114.922 115.700 0.098 0.000 2.406 119 S HA 0.384 4.853 4.470 -0.002 0.000 0.224 119 S C 1.803 176.443 174.600 0.066 0.000 1.030 119 S CA 0.704 58.953 58.200 0.082 0.000 0.958 119 S CB -0.332 62.920 63.200 0.088 0.000 0.811 119 S HN 0.517 nan 8.310 nan 0.000 0.489 120 G N 2.556 111.384 108.800 0.047 0.000 2.588 120 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.273 120 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.273 120 G C 0.254 175.185 174.900 0.052 0.000 1.211 120 G CA 0.172 45.292 45.100 0.034 0.000 0.958 120 G HN 0.565 nan 8.290 nan 0.000 0.543 121 N N 0.408 119.126 118.700 0.031 0.000 2.313 121 N HA 0.394 5.133 4.740 -0.002 0.000 0.207 121 N C -0.229 175.278 175.510 -0.006 0.000 1.141 121 N CA 0.207 53.260 53.050 0.006 0.000 0.830 121 N CB 1.020 39.506 38.487 -0.002 0.000 1.008 121 N HN 0.378 nan 8.380 nan 0.000 0.481 122 V N 2.340 122.275 119.914 0.035 0.000 2.333 122 V HA 0.289 4.409 4.120 -0.002 0.000 0.274 122 V C -2.025 174.113 176.094 0.074 0.000 1.028 122 V CA -2.050 60.270 62.300 0.034 0.000 0.851 122 V CB 1.018 32.871 31.823 0.051 0.000 1.000 122 V HN -0.033 nan 8.190 nan 0.000 0.456 123 P HA 0.115 nan 4.420 nan 0.000 0.269 123 P C -0.731 176.651 177.300 0.137 0.000 1.211 123 P CA 0.083 63.162 63.100 -0.035 0.000 0.781 123 P CB 0.553 32.182 31.700 -0.118 0.000 0.877 124 V N 3.189 123.287 119.914 0.307 0.000 2.462 124 V HA 0.225 4.344 4.120 -0.002 0.000 0.288 124 V C -0.411 175.769 176.094 0.143 0.000 1.020 124 V CA -0.444 61.975 62.300 0.199 0.000 0.857 124 V CB 1.259 33.166 31.823 0.139 0.000 1.013 124 V HN 0.277 nan 8.190 nan 0.000 0.431 125 L N 4.237 125.493 121.223 0.056 0.000 2.295 125 L HA 0.484 4.824 4.340 -0.002 0.000 0.285 125 L C 0.551 177.436 176.870 0.025 0.000 1.035 125 L CA 0.131 55.011 54.840 0.067 0.000 0.806 125 L CB 1.073 43.177 42.059 0.075 0.000 1.214 125 L HN 0.609 nan 8.230 nan 0.000 0.426 126 N N 2.056 120.807 118.700 0.085 0.000 2.414 126 N HA 0.291 5.030 4.740 -0.002 0.000 0.256 126 N C 0.330 175.921 175.510 0.135 0.000 1.029 126 N CA -0.060 53.024 53.050 0.057 0.000 0.948 126 N CB 1.478 40.003 38.487 0.064 0.000 1.102 126 N HN 0.819 nan 8.380 nan 0.000 0.496 127 A N 2.772 125.606 122.820 0.024 0.000 2.275 127 A HA 0.331 4.650 4.320 -0.002 0.000 0.212 127 A C 0.785 178.303 177.584 -0.109 0.000 1.201 127 A CA 0.354 52.473 52.037 0.136 0.000 0.843 127 A CB -0.014 18.923 19.000 -0.105 0.000 0.873 127 A HN 0.784 nan 8.150 nan 0.000 0.492 128 G N 1.228 109.910 108.800 -0.196 0.000 2.308 128 G HA2 0.264 4.223 3.960 -0.002 0.000 0.182 128 G HA3 0.264 4.223 3.960 -0.002 0.000 0.182 128 G C -1.217 173.586 174.900 -0.162 0.000 1.488 128 G CA -0.200 44.684 45.100 -0.360 0.000 1.144 128 G HN 0.342 nan 8.290 nan 0.000 0.608 129 D N 1.727 122.080 120.400 -0.077 0.000 2.638 129 D HA 0.530 5.169 4.640 -0.002 0.000 0.245 129 D C 1.297 177.592 176.300 -0.010 0.000 1.176 129 D CA 0.424 54.408 54.000 -0.026 0.000 0.996 129 D CB 0.405 41.188 40.800 -0.029 0.000 1.012 129 D HN 1.692 nan 8.370 nan 0.000 0.515 130 G N 1.993 110.790 108.800 -0.006 0.000 2.514 130 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.265 130 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.265 130 G C 0.677 175.589 174.900 0.020 0.000 1.150 130 G CA 0.410 45.517 45.100 0.011 0.000 0.959 130 G HN 0.984 nan 8.290 nan 0.000 0.556 131 S N 0.806 116.530 115.700 0.040 0.000 2.597 131 S HA 0.241 4.710 4.470 -0.002 0.000 0.224 131 S C 1.337 175.991 174.600 0.091 0.000 0.955 131 S CA 1.065 59.311 58.200 0.077 0.000 0.933 131 S CB 0.370 63.629 63.200 0.099 0.000 0.788 131 S HN 0.871 nan 8.310 nan 0.000 0.488 132 N N 1.500 120.235 118.700 0.058 0.000 2.187 132 N HA 0.083 4.822 4.740 -0.002 0.000 0.190 132 N C 0.261 175.822 175.510 0.084 0.000 1.052 132 N CA 1.180 54.261 53.050 0.052 0.000 0.863 132 N CB 0.075 38.571 38.487 0.015 0.000 1.041 132 N HN 0.293 nan 8.380 nan 0.000 0.447 133 Q N -1.250 118.597 119.800 0.078 0.000 2.495 133 Q HA 0.258 4.597 4.340 -0.002 0.000 0.287 133 Q C -1.390 174.710 176.000 0.166 0.000 1.078 133 Q CA -0.492 55.381 55.803 0.116 0.000 0.793 133 Q CB 1.774 30.566 28.738 0.090 0.000 1.459 133 Q HN 0.516 nan 8.270 nan 0.000 0.422 134 H N 1.206 120.321 119.070 0.076 0.000 2.922 134 H HA 0.207 4.763 4.556 -0.001 0.000 0.219 134 H C -2.205 173.178 175.328 0.092 0.000 1.356 134 H CA -1.503 54.598 56.048 0.087 0.000 1.424 134 H CB 0.635 30.451 29.762 0.089 0.000 2.045 134 H HN 0.261 nan 8.280 nan 0.000 0.595 135 P HA -0.102 nan 4.420 nan 0.000 0.223 135 P C 1.393 178.754 177.300 0.102 0.000 1.151 135 P CA 1.243 64.425 63.100 0.137 0.000 0.787 135 P CB 0.206 31.987 31.700 0.135 0.000 0.788 136 T N -2.559 112.085 114.554 0.150 0.000 2.821 136 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 136 T C 2.088 176.736 174.700 -0.086 0.000 1.046 136 T CA 1.118 63.254 62.100 0.060 0.000 1.139 136 T CB -0.874 68.083 68.868 0.149 0.000 0.871 136 T HN 0.005 nan 8.240 nan 0.000 0.454 137 Q N 1.600 121.218 119.800 -0.304 0.000 2.167 137 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 137 Q C 2.138 178.077 176.000 -0.102 0.000 0.970 137 Q CA 1.911 57.508 55.803 -0.342 0.000 0.855 137 Q CB -1.046 27.222 28.738 -0.784 0.000 0.911 137 Q HN 0.624 nan 8.270 nan 0.000 0.438 138 T N 0.276 114.793 114.554 -0.062 0.000 3.023 138 T HA 0.054 4.403 4.350 -0.002 0.000 0.266 138 T C 1.573 176.302 174.700 0.048 0.000 1.093 138 T CA 0.647 62.748 62.100 0.001 0.000 1.129 138 T CB -0.003 68.876 68.868 0.019 0.000 0.899 138 T HN 0.189 nan 8.240 nan 0.000 0.491 139 L N 0.828 122.082 121.223 0.051 0.000 2.131 139 L HA 0.067 4.406 4.340 -0.002 0.000 0.206 139 L C 2.244 179.194 176.870 0.134 0.000 1.087 139 L CA 0.766 55.654 54.840 0.079 0.000 0.767 139 L CB -0.450 41.637 42.059 0.046 0.000 0.917 139 L HN 0.307 nan 8.230 nan 0.000 0.441 140 L N -3.759 117.540 121.223 0.126 0.000 2.341 140 L HA 0.070 4.409 4.340 -0.002 0.000 0.214 140 L C 1.657 178.668 176.870 0.234 0.000 1.115 140 L CA 1.236 56.211 54.840 0.225 0.000 0.820 140 L CB -0.652 41.502 42.059 0.158 0.000 0.944 140 L HN -0.023 nan 8.230 nan 0.000 0.452 141 D N 0.983 121.484 120.400 0.169 0.000 2.103 141 D HA -0.069 4.570 4.640 -0.002 0.000 0.199 141 D C 2.287 178.660 176.300 0.122 0.000 0.978 141 D CA 1.750 55.850 54.000 0.168 0.000 0.829 141 D CB -0.221 40.633 40.800 0.089 0.000 0.981 141 D HN 0.406 nan 8.370 nan 0.000 0.464 142 L N -0.261 121.023 121.223 0.102 0.000 2.156 142 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 142 L C 2.236 179.175 176.870 0.116 0.000 1.095 142 L CA 0.443 55.318 54.840 0.058 0.000 0.770 142 L CB -0.336 41.758 42.059 0.059 0.000 0.914 142 L HN -0.055 nan 8.230 nan 0.000 0.439 143 F N 0.803 120.778 119.950 0.041 0.000 2.293 143 F HA -0.147 4.378 4.527 -0.002 0.000 0.300 143 F C 2.270 178.114 175.800 0.073 0.000 1.086 143 F CA 1.529 59.563 58.000 0.058 0.000 1.375 143 F CB -0.472 38.582 39.000 0.090 0.000 1.045 143 F HN -0.075 nan 8.300 nan 0.000 0.516 144 T N 0.836 115.368 114.554 -0.036 0.000 2.942 144 T HA -0.007 4.343 4.350 -0.002 0.000 0.265 144 T C 2.174 176.812 174.700 -0.103 0.000 1.062 144 T CA 1.419 63.473 62.100 -0.077 0.000 1.139 144 T CB -0.189 68.757 68.868 0.131 0.000 0.883 144 T HN 0.259 nan 8.240 nan 0.000 0.468 145 I N 0.831 121.361 120.570 -0.068 0.000 2.617 145 I HA -0.057 4.112 4.170 -0.002 0.000 0.256 145 I C 2.752 178.780 176.117 -0.149 0.000 1.167 145 I CA 0.898 62.134 61.300 -0.108 0.000 1.469 145 I CB -0.240 37.708 38.000 -0.088 0.000 1.098 145 I HN 0.196 nan 8.210 nan 0.000 0.436 146 Q N 0.860 120.581 119.800 -0.132 0.000 2.311 146 Q HA -0.178 4.162 4.340 -0.002 0.000 0.203 146 Q C 1.968 177.885 176.000 -0.138 0.000 0.954 146 Q CA 0.994 56.731 55.803 -0.111 0.000 0.885 146 Q CB 0.263 28.991 28.738 -0.017 0.000 0.963 146 Q HN 0.487 nan 8.270 nan 0.000 0.471 147 E N -0.066 120.002 120.200 -0.220 0.000 2.042 147 E HA -0.108 4.241 4.350 -0.002 0.000 0.189 147 E C 1.852 178.325 176.600 -0.212 0.000 0.974 147 E CA 1.738 58.004 56.400 -0.224 0.000 0.806 147 E CB 0.051 29.566 29.700 -0.308 0.000 0.769 147 E HN 0.435 nan 8.360 nan 0.000 0.451 148 T N -0.172 114.215 114.554 -0.279 0.000 2.668 148 T HA -0.117 4.232 4.350 -0.002 0.000 0.262 148 T C 1.901 176.440 174.700 -0.268 0.000 1.045 148 T CA 0.918 62.797 62.100 -0.370 0.000 1.152 148 T CB -0.318 68.212 68.868 -0.564 0.000 0.864 148 T HN 0.003 nan 8.240 nan 0.000 0.419 149 Q N 1.189 120.855 119.800 -0.223 0.000 2.172 149 Q HA 0.217 4.556 4.340 -0.002 0.000 0.200 149 Q C 2.220 178.137 176.000 -0.137 0.000 0.964 149 Q CA 1.304 57.003 55.803 -0.172 0.000 0.855 149 Q CB -0.709 27.934 28.738 -0.159 0.000 0.918 149 Q HN 0.889 nan 8.270 nan 0.000 0.444 150 G N 0.885 109.606 108.800 -0.131 0.000 2.194 150 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.236 150 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.236 150 G C 0.179 175.031 174.900 -0.079 0.000 0.987 150 G CA 0.273 45.315 45.100 -0.096 0.000 0.635 150 G HN 0.428 nan 8.290 nan 0.000 0.520 151 R N -1.655 118.782 120.500 -0.104 0.000 2.781 151 R HA 0.799 5.138 4.340 -0.002 0.000 0.268 151 R C -0.126 176.064 176.300 -0.184 0.000 1.047 151 R CA -1.085 54.953 56.100 -0.104 0.000 0.925 151 R CB 0.470 30.720 30.300 -0.082 0.000 1.246 151 R HN 0.115 nan 8.270 nan 0.000 0.456 152 L N 0.345 121.415 121.223 -0.255 0.000 3.229 152 L HA 0.360 4.699 4.340 -0.002 0.000 0.286 152 L C -0.857 175.767 176.870 -0.412 0.000 1.239 152 L CA -0.210 54.310 54.840 -0.535 0.000 1.035 152 L CB 0.239 41.568 42.059 -1.217 0.000 1.408 152 L HN 0.654 nan 8.230 nan 0.000 0.593 153 D N -2.481 117.813 120.400 -0.176 0.000 2.645 153 D HA 0.240 4.879 4.640 -0.002 0.000 0.228 153 D C -0.473 175.749 176.300 -0.130 0.000 1.148 153 D CA -0.740 53.212 54.000 -0.080 0.000 0.860 153 D CB 1.259 42.083 40.800 0.039 0.000 1.548 153 D HN -0.163 nan 8.370 nan 0.000 0.460 154 N N -0.555 118.054 118.700 -0.153 0.000 2.725 154 N HA -0.159 4.580 4.740 -0.002 0.000 0.249 154 N C -0.831 174.486 175.510 -0.322 0.000 1.103 154 N CA 0.623 53.544 53.050 -0.215 0.000 0.707 154 N CB -1.618 36.783 38.487 -0.142 0.000 1.043 154 N HN 0.515 nan 8.380 nan 0.000 0.553 155 L N 0.258 121.278 121.223 -0.339 0.000 2.325 155 L HA 0.352 4.691 4.340 -0.002 0.000 0.278 155 L C 0.615 177.252 176.870 -0.387 0.000 1.023 155 L CA -0.765 53.882 54.840 -0.323 0.000 0.811 155 L CB 1.181 43.101 42.059 -0.230 0.000 1.249 155 L HN 0.118 nan 8.230 nan 0.000 0.431 156 H N 3.140 122.167 119.070 -0.071 0.000 2.820 156 H HA 0.213 4.768 4.556 -0.002 0.000 0.248 156 H C -0.248 175.136 175.328 0.094 0.000 1.714 156 H CA -0.210 55.863 56.048 0.043 0.000 1.334 156 H CB 0.451 30.317 29.762 0.175 0.000 1.693 156 H HN 0.373 nan 8.280 nan 0.000 0.548 157 V N 0.072 119.996 119.914 0.017 0.000 2.785 157 V HA 0.873 4.992 4.120 -0.002 0.000 0.300 157 V C 0.219 176.455 176.094 0.237 0.000 1.062 157 V CA -0.795 61.556 62.300 0.086 0.000 1.029 157 V CB 1.568 33.394 31.823 0.005 0.000 1.024 157 V HN 0.584 nan 8.190 nan 0.000 0.477 158 A N 6.107 129.106 122.820 0.298 0.000 2.475 158 A HA 0.903 5.222 4.320 -0.002 0.000 0.301 158 A C -0.625 177.154 177.584 0.326 0.000 1.059 158 A CA -0.944 51.300 52.037 0.345 0.000 0.710 158 A CB 2.035 21.219 19.000 0.307 0.000 1.288 158 A HN 1.040 nan 8.150 nan 0.000 0.408 159 M N 2.695 122.512 119.600 0.361 0.000 2.134 159 M HA 0.506 4.985 4.480 -0.002 0.000 0.310 159 M C -1.039 175.385 176.300 0.207 0.000 0.966 159 M CA -0.604 54.877 55.300 0.303 0.000 0.922 159 M CB 0.847 33.616 32.600 0.281 0.000 1.537 159 M HN 0.286 nan 8.290 nan 0.000 0.424 160 V N 1.584 121.583 119.914 0.143 0.000 2.834 160 V HA 0.968 5.087 4.120 -0.002 0.000 0.313 160 V C 0.885 176.962 176.094 -0.029 0.000 1.060 160 V CA 0.434 62.788 62.300 0.088 0.000 0.989 160 V CB 1.152 33.074 31.823 0.164 0.000 1.041 160 V HN 1.162 nan 8.190 nan 0.000 0.459 161 G N 2.686 111.378 108.800 -0.180 0.000 2.496 161 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.243 161 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.243 161 G C -0.377 174.414 174.900 -0.181 0.000 1.176 161 G CA 0.262 45.244 45.100 -0.197 0.000 0.940 161 G HN 0.948 nan 8.290 nan 0.000 0.573 162 D N 1.568 121.918 120.400 -0.084 0.000 2.402 162 D HA 0.492 5.131 4.640 -0.002 0.000 0.235 162 D C 1.655 177.906 176.300 -0.082 0.000 1.226 162 D CA -0.039 53.934 54.000 -0.045 0.000 0.918 162 D CB -0.088 40.737 40.800 0.042 0.000 1.043 162 D HN 0.448 nan 8.370 nan 0.000 0.506 163 L N 3.062 124.211 121.223 -0.124 0.000 2.513 163 L HA 0.164 4.503 4.340 -0.002 0.000 0.222 163 L C 2.223 179.027 176.870 -0.110 0.000 1.096 163 L CA -0.076 54.663 54.840 -0.168 0.000 0.857 163 L CB -0.049 41.882 42.059 -0.212 0.000 1.026 163 L HN 0.306 nan 8.230 nan 0.000 0.469 164 K N 0.655 120.966 120.400 -0.148 0.000 2.031 164 K HA -0.134 4.186 4.320 -0.002 0.000 0.205 164 K C 1.536 177.977 176.600 -0.266 0.000 1.049 164 K CA 1.662 57.785 56.287 -0.273 0.000 0.939 164 K CB 0.027 32.205 32.500 -0.537 0.000 0.717 164 K HN 0.191 nan 8.250 nan 0.000 0.438 165 Y N -0.340 119.988 120.300 0.048 0.000 2.442 165 Y HA 0.301 4.852 4.550 0.001 0.000 0.250 165 Y C 0.945 176.788 175.900 -0.094 0.000 1.113 165 Y CA -0.232 57.896 58.100 0.047 0.000 1.273 165 Y CB 0.407 38.880 38.460 0.023 0.000 1.138 165 Y HN 0.014 nan 8.280 nan 0.000 0.522 166 G N 2.253 110.965 108.800 -0.148 0.000 2.363 166 G HA2 0.026 3.985 3.960 -0.002 0.000 0.285 166 G HA3 0.026 3.985 3.960 -0.002 0.000 0.285 166 G C 1.190 175.747 174.900 -0.572 0.000 1.084 166 G CA -0.340 44.605 45.100 -0.258 0.000 1.216 166 G HN 0.445 nan 8.290 nan 0.000 0.429 167 R N 1.435 121.813 120.500 -0.203 0.000 2.189 167 R HA -0.102 4.237 4.340 -0.002 0.000 0.218 167 R C 2.101 178.394 176.300 -0.012 0.000 1.074 167 R CA 1.787 57.852 56.100 -0.058 0.000 0.991 167 R CB -0.525 29.836 30.300 0.101 0.000 0.883 167 R HN 0.531 nan 8.270 nan 0.000 0.457 168 T N -1.026 113.528 114.554 0.000 0.000 2.857 168 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 168 T C 1.957 176.631 174.700 -0.044 0.000 1.048 168 T CA 1.245 63.376 62.100 0.051 0.000 1.139 168 T CB -0.340 68.621 68.868 0.154 0.000 0.874 168 T HN 0.122 nan 8.240 nan 0.000 0.455 169 V N -0.311 119.537 119.914 -0.111 0.000 2.951 169 V HA 0.061 4.181 4.120 -0.002 0.000 0.255 169 V C 2.342 178.340 176.094 -0.159 0.000 1.088 169 V CA 1.125 63.323 62.300 -0.170 0.000 1.109 169 V CB -1.394 30.344 31.823 -0.141 0.000 0.724 169 V HN 0.590 nan 8.190 nan 0.000 0.471 170 H N 1.999 120.994 119.070 -0.125 0.000 2.307 170 H HA -0.098 4.457 4.556 -0.002 0.000 0.303 170 H C 2.634 177.897 175.328 -0.109 0.000 1.073 170 H CA 1.600 57.560 56.048 -0.146 0.000 1.338 170 H CB -0.000 29.746 29.762 -0.027 0.000 1.389 170 H HN 0.604 nan 8.280 nan 0.000 0.503 171 S N 0.735 116.489 115.700 0.088 0.000 2.453 171 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 171 S C 2.055 176.654 174.600 -0.000 0.000 1.005 171 S CA 0.714 58.946 58.200 0.053 0.000 0.949 171 S CB -0.234 63.012 63.200 0.078 0.000 0.774 171 S HN 0.215 nan 8.310 nan 0.000 0.510 172 L N 2.023 123.205 121.223 -0.067 0.000 2.179 172 L HA 0.102 4.441 4.340 -0.002 0.000 0.208 172 L C 2.311 179.149 176.870 -0.054 0.000 1.096 172 L CA 1.681 56.456 54.840 -0.108 0.000 0.779 172 L CB -0.972 40.903 42.059 -0.308 0.000 0.922 172 L HN 0.274 nan 8.230 nan 0.000 0.443 173 T N -0.860 113.622 114.554 -0.120 0.000 2.951 173 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 173 T C 1.715 176.337 174.700 -0.130 0.000 1.073 173 T CA 1.074 63.040 62.100 -0.224 0.000 1.134 173 T CB -0.050 68.560 68.868 -0.430 0.000 0.884 173 T HN 0.447 nan 8.240 nan 0.000 0.479 174 Q N 0.528 120.291 119.800 -0.060 0.000 2.212 174 Q HA 0.204 4.543 4.340 -0.002 0.000 0.199 174 Q C 2.645 178.689 176.000 0.074 0.000 0.950 174 Q CA 0.982 56.783 55.803 -0.004 0.000 0.863 174 Q CB -0.162 28.580 28.738 0.007 0.000 0.944 174 Q HN 0.547 nan 8.270 nan 0.000 0.465 175 A N 1.026 123.906 122.820 0.100 0.000 1.930 175 A HA -0.017 4.302 4.320 -0.002 0.000 0.215 175 A C 2.049 179.828 177.584 0.325 0.000 1.176 175 A CA 0.640 52.783 52.037 0.176 0.000 0.632 175 A CB -0.389 18.697 19.000 0.143 0.000 0.819 175 A HN 0.230 nan 8.150 nan 0.000 0.445 176 L N -0.787 120.606 121.223 0.285 0.000 2.395 176 L HA 0.003 4.342 4.340 -0.002 0.000 0.218 176 L C 2.729 179.868 176.870 0.448 0.000 1.130 176 L CA 0.606 55.664 54.840 0.363 0.000 0.826 176 L CB -0.219 42.034 42.059 0.323 0.000 0.941 176 L HN 0.400 nan 8.230 nan 0.000 0.451 177 A N 0.027 123.050 122.820 0.338 0.000 2.066 177 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 177 A C 2.157 179.848 177.584 0.178 0.000 1.157 177 A CA 0.916 53.108 52.037 0.257 0.000 0.670 177 A CB -0.190 18.888 19.000 0.130 0.000 0.804 177 A HN 0.284 nan 8.150 nan 0.000 0.453 178 K N -1.232 119.261 120.400 0.154 0.000 2.504 178 K HA 0.077 4.396 4.320 -0.002 0.000 0.195 178 K C -0.519 175.948 176.600 -0.221 0.000 1.036 178 K CA 0.327 56.585 56.287 -0.048 0.000 0.984 178 K CB -0.097 32.319 32.500 -0.140 0.000 0.788 178 K HN 0.525 nan 8.250 nan 0.000 0.488 179 F N 0.685 120.663 119.950 0.047 0.000 2.518 179 F HA 0.229 4.755 4.527 -0.002 0.000 0.338 179 F C 0.663 176.474 175.800 0.018 0.000 1.065 179 F CA -1.155 56.859 58.000 0.024 0.000 1.012 179 F CB 0.917 39.924 39.000 0.012 0.000 1.297 179 F HN -0.140 nan 8.300 nan 0.000 0.489 180 D N -0.577 119.940 120.400 0.195 0.000 2.272 180 D HA 0.392 5.031 4.640 -0.002 0.000 0.247 180 D C 0.714 177.036 176.300 0.036 0.000 0.990 180 D CA -0.031 54.022 54.000 0.088 0.000 0.931 180 D CB 1.700 42.532 40.800 0.053 0.000 1.195 180 D HN 0.774 nan 8.370 nan 0.000 0.477 181 G N 1.124 109.922 108.800 -0.003 0.000 2.189 181 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.267 181 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.267 181 G C 0.223 175.032 174.900 -0.151 0.000 0.975 181 G CA -0.122 44.941 45.100 -0.063 0.000 0.644 181 G HN 0.492 nan 8.290 nan 0.000 0.537 182 N N 0.298 118.895 118.700 -0.172 0.000 2.497 182 N HA 0.443 5.182 4.740 -0.002 0.000 0.268 182 N C 0.358 175.561 175.510 -0.511 0.000 1.171 182 N CA 0.043 52.858 53.050 -0.391 0.000 0.948 182 N CB 1.085 39.299 38.487 -0.455 0.000 1.069 182 N HN 0.411 nan 8.380 nan 0.000 0.460 183 R N 1.721 121.866 120.500 -0.591 0.000 2.346 183 R HA 0.449 4.788 4.340 -0.002 0.000 0.311 183 R C -1.383 174.388 176.300 -0.882 0.000 0.983 183 R CA -0.323 55.455 56.100 -0.536 0.000 0.880 183 R CB 0.273 30.459 30.300 -0.190 0.000 1.100 183 R HN 0.322 nan 8.270 nan 0.000 0.453 184 F N 4.330 123.919 119.950 -0.601 0.000 2.482 184 F HA 0.408 4.934 4.527 -0.001 0.000 0.331 184 F C -0.809 174.394 175.800 -0.996 0.000 1.115 184 F CA -0.508 57.060 58.000 -0.719 0.000 0.955 184 F CB 1.535 40.105 39.000 -0.716 0.000 1.136 184 F HN 0.423 nan 8.300 nan 0.000 0.452 185 Y N 3.183 123.362 120.300 -0.202 0.000 2.526 185 Y HA 0.424 4.972 4.550 -0.002 0.000 0.328 185 Y C -1.069 174.724 175.900 -0.179 0.000 0.995 185 Y CA -1.202 56.728 58.100 -0.284 0.000 1.304 185 Y CB 0.333 38.631 38.460 -0.270 0.000 1.096 185 Y HN 0.296 nan 8.280 nan 0.000 0.499 186 F N 4.618 124.634 119.950 0.110 0.000 2.464 186 F HA 0.313 4.839 4.527 -0.001 0.000 0.353 186 F C 0.454 176.276 175.800 0.037 0.000 1.191 186 F CA -1.773 56.257 58.000 0.050 0.000 1.147 186 F CB -0.160 38.831 39.000 -0.014 0.000 1.294 186 F HN 0.354 nan 8.300 nan 0.000 0.583 187 I N 2.217 122.920 120.570 0.221 0.000 2.313 187 I HA 0.724 4.893 4.170 -0.002 0.000 0.286 187 I C 0.066 176.247 176.117 0.106 0.000 1.091 187 I CA -0.418 61.019 61.300 0.227 0.000 1.216 187 I CB 0.169 38.336 38.000 0.279 0.000 1.434 187 I HN 0.491 nan 8.210 nan 0.000 0.487 188 A N 7.182 130.000 122.820 -0.004 0.000 2.527 188 A HA 0.941 5.260 4.320 -0.002 0.000 0.293 188 A C -2.761 174.693 177.584 -0.218 0.000 1.117 188 A CA -1.498 50.323 52.037 -0.360 0.000 0.723 188 A CB 1.493 20.372 19.000 -0.203 0.000 1.313 188 A HN 0.443 nan 8.150 nan 0.000 0.411 189 P HA 0.126 nan 4.420 nan 0.000 0.273 189 P C -0.198 177.112 177.300 0.015 0.000 1.250 189 P CA -0.039 63.054 63.100 -0.012 0.000 0.793 189 P CB 0.687 32.379 31.700 -0.012 0.000 1.011 190 D N 0.366 120.804 120.400 0.063 0.000 2.178 190 D HA -0.089 4.550 4.640 -0.002 0.000 0.202 190 D C 1.746 178.063 176.300 0.028 0.000 0.974 190 D CA 1.257 55.288 54.000 0.052 0.000 0.841 190 D CB 0.055 40.895 40.800 0.067 0.000 0.953 190 D HN 0.387 nan 8.370 nan 0.000 0.478 191 A N 0.337 123.177 122.820 0.034 0.000 2.066 191 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 191 A C 1.671 179.261 177.584 0.011 0.000 1.157 191 A CA 0.558 52.618 52.037 0.037 0.000 0.670 191 A CB -0.065 18.976 19.000 0.068 0.000 0.804 191 A HN 0.196 nan 8.150 nan 0.000 0.453 192 L N -0.249 120.960 121.223 -0.023 0.000 3.209 192 L HA 0.417 4.756 4.340 -0.002 0.000 0.279 192 L C 0.556 177.360 176.870 -0.109 0.000 1.301 192 L CA -0.525 54.272 54.840 -0.071 0.000 1.004 192 L CB 0.209 42.236 42.059 -0.053 0.000 1.402 192 L HN 0.242 nan 8.230 nan 0.000 0.577 193 A N 0.646 123.413 122.820 -0.088 0.000 2.445 193 A HA 0.365 4.684 4.320 -0.002 0.000 0.242 193 A C 0.163 177.656 177.584 -0.152 0.000 1.075 193 A CA -0.350 51.637 52.037 -0.083 0.000 0.777 193 A CB 0.348 19.328 19.000 -0.034 0.000 1.013 193 A HN 0.367 nan 8.150 nan 0.000 0.493 194 M N 2.906 122.383 119.600 -0.204 0.000 2.260 194 M HA 0.233 4.712 4.480 -0.002 0.000 0.348 194 M C -2.113 173.992 176.300 -0.325 0.000 1.342 194 M CA -1.211 53.878 55.300 -0.351 0.000 1.040 194 M CB -0.197 32.008 32.600 -0.659 0.000 1.810 194 M HN 0.372 nan 8.290 nan 0.000 0.453 195 P HA -0.022 nan 4.420 nan 0.000 0.267 195 P C -0.357 176.757 177.300 -0.311 0.000 1.201 195 P CA 0.020 62.964 63.100 -0.260 0.000 0.775 195 P CB 0.465 32.043 31.700 -0.203 0.000 0.854 196 Q N 2.054 121.757 119.800 -0.161 0.000 2.167 196 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 196 Q C 1.816 177.726 176.000 -0.150 0.000 0.970 196 Q CA 1.661 57.380 55.803 -0.141 0.000 0.855 196 Q CB -0.861 27.850 28.738 -0.045 0.000 0.911 196 Q HN 0.640 nan 8.270 nan 0.000 0.438 197 Y N -1.576 118.612 120.300 -0.187 0.000 2.293 197 Y HA -0.051 4.498 4.550 -0.002 0.000 0.291 197 Y C 1.538 177.316 175.900 -0.203 0.000 1.137 197 Y CA 1.045 59.043 58.100 -0.171 0.000 1.202 197 Y CB -0.299 38.060 38.460 -0.169 0.000 0.990 197 Y HN 0.087 nan 8.280 nan 0.000 0.537 198 I N 0.536 120.451 120.570 -1.092 0.000 2.406 198 I HA -0.193 3.976 4.170 -0.002 0.000 0.249 198 I C 1.979 177.755 176.117 -0.569 0.000 1.122 198 I CA 1.045 61.797 61.300 -0.912 0.000 1.431 198 I CB -0.295 37.084 38.000 -1.035 0.000 1.087 198 I HN 0.322 nan 8.210 nan 0.000 0.424 199 L N 0.129 121.023 121.223 -0.549 0.000 2.478 199 L HA -0.111 4.228 4.340 -0.002 0.000 0.223 199 L C 1.752 178.496 176.870 -0.210 0.000 1.140 199 L CA 0.608 55.116 54.840 -0.553 0.000 0.842 199 L CB -0.477 41.163 42.059 -0.697 0.000 0.953 199 L HN 0.221 nan 8.230 nan 0.000 0.452 200 D N 0.514 120.826 120.400 -0.146 0.000 2.162 200 D HA -0.097 4.542 4.640 -0.002 0.000 0.205 200 D C 2.185 178.481 176.300 -0.007 0.000 0.964 200 D CA 1.201 55.186 54.000 -0.024 0.000 0.847 200 D CB 0.092 40.890 40.800 -0.004 0.000 0.988 200 D HN 0.379 nan 8.370 nan 0.000 0.480 201 M N -0.503 119.067 119.600 -0.051 0.000 2.319 201 M HA 0.038 4.517 4.480 -0.002 0.000 0.265 201 M C 1.793 178.095 176.300 0.002 0.000 1.068 201 M CA 1.287 56.574 55.300 -0.021 0.000 1.118 201 M CB -0.582 31.995 32.600 -0.038 0.000 1.395 201 M HN -0.140 nan 8.290 nan 0.000 0.435 202 L N 0.218 121.430 121.223 -0.019 0.000 2.056 202 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 202 L C 2.009 178.987 176.870 0.180 0.000 1.078 202 L CA 1.163 56.049 54.840 0.076 0.000 0.749 202 L CB -0.856 41.222 42.059 0.033 0.000 0.901 202 L HN 0.324 nan 8.230 nan 0.000 0.433 203 D N -0.056 120.466 120.400 0.204 0.000 2.218 203 D HA -0.166 4.473 4.640 -0.002 0.000 0.204 203 D C 2.068 178.440 176.300 0.119 0.000 0.976 203 D CA 0.963 55.090 54.000 0.211 0.000 0.853 203 D CB 0.133 41.069 40.800 0.227 0.000 0.939 203 D HN 0.369 nan 8.370 nan 0.000 0.481 204 E N 0.220 120.472 120.200 0.087 0.000 2.107 204 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 204 E C 1.598 178.232 176.600 0.057 0.000 0.982 204 E CA 0.766 57.202 56.400 0.060 0.000 0.809 204 E CB 0.178 29.904 29.700 0.043 0.000 0.756 204 E HN 0.131 nan 8.360 nan 0.000 0.459 205 K N -0.676 119.765 120.400 0.068 0.000 2.444 205 K HA 0.111 4.430 4.320 -0.002 0.000 0.193 205 K C 0.501 177.143 176.600 0.071 0.000 1.024 205 K CA 0.427 56.753 56.287 0.064 0.000 1.077 205 K CB 0.857 33.400 32.500 0.071 0.000 0.833 205 K HN 0.193 nan 8.250 nan 0.000 0.517 206 G N 2.326 111.176 108.800 0.083 0.000 2.256 206 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.272 206 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.272 206 G C -0.140 174.812 174.900 0.086 0.000 1.076 206 G CA -0.211 44.932 45.100 0.072 0.000 0.882 206 G HN 0.236 nan 8.290 nan 0.000 0.497 207 I N 0.444 121.100 120.570 0.143 0.000 2.359 207 I HA 0.604 4.773 4.170 -0.002 0.000 0.294 207 I C 0.896 177.140 176.117 0.212 0.000 0.987 207 I CA -0.755 60.652 61.300 0.179 0.000 1.225 207 I CB 1.745 39.905 38.000 0.267 0.000 1.366 207 I HN 0.315 nan 8.210 nan 0.000 0.466 208 A N 8.339 131.222 122.820 0.105 0.000 2.388 208 A HA 0.558 4.877 4.320 -0.002 0.000 0.257 208 A C -0.685 176.960 177.584 0.102 0.000 1.095 208 A CA -0.206 51.837 52.037 0.009 0.000 0.791 208 A CB 0.424 19.392 19.000 -0.052 0.000 1.029 208 A HN 0.895 nan 8.150 nan 0.000 0.489 209 W N 0.214 121.472 121.300 -0.070 0.000 3.137 209 W HA 0.644 5.304 4.660 -0.001 0.000 0.324 209 W C -1.245 175.225 176.519 -0.081 0.000 1.253 209 W CA -0.390 56.853 57.345 -0.170 0.000 1.183 209 W CB 0.852 30.194 29.460 -0.197 0.000 1.424 209 W HN 1.165 nan 8.180 nan 0.000 0.566 210 S N 1.244 117.088 115.700 0.240 0.000 2.543 210 S HA 0.646 5.115 4.470 -0.002 0.000 0.271 210 S C -1.426 173.424 174.600 0.417 0.000 1.148 210 S CA -0.939 57.433 58.200 0.286 0.000 0.914 210 S CB 1.801 65.190 63.200 0.315 0.000 1.096 210 S HN 0.516 nan 8.310 nan 0.000 0.471 211 L N 4.217 125.727 121.223 0.478 0.000 2.257 211 L HA 0.544 4.883 4.340 -0.002 0.000 0.290 211 L C -0.154 177.048 176.870 0.553 0.000 1.044 211 L CA -0.521 54.584 54.840 0.442 0.000 0.810 211 L CB 0.423 42.715 42.059 0.389 0.000 1.193 211 L HN 0.750 nan 8.230 nan 0.000 0.425 212 H N 0.434 119.636 119.070 0.220 0.000 2.850 212 H HA 0.403 4.958 4.556 -0.001 0.000 0.297 212 H C 0.689 176.138 175.328 0.201 0.000 1.508 212 H CA -1.266 54.888 56.048 0.176 0.000 1.513 212 H CB 1.093 30.946 29.762 0.151 0.000 1.803 212 H HN 0.488 nan 8.280 nan 0.000 0.830 213 S N -1.667 114.224 115.700 0.319 0.000 2.540 213 S HA 0.275 4.744 4.470 -0.002 0.000 0.222 213 S C 0.248 174.961 174.600 0.188 0.000 1.008 213 S CA 0.287 58.652 58.200 0.275 0.000 0.939 213 S CB 0.151 63.449 63.200 0.162 0.000 0.865 213 S HN 0.690 nan 8.310 nan 0.000 0.499 214 S N -0.148 115.645 115.700 0.155 0.000 2.611 214 S HA 0.574 5.043 4.470 -0.002 0.000 0.268 214 S C 0.202 174.852 174.600 0.083 0.000 1.156 214 S CA -0.939 57.241 58.200 -0.034 0.000 0.817 214 S CB -0.007 63.113 63.200 -0.134 0.000 1.122 214 S HN 0.080 nan 8.310 nan 0.000 0.466 215 I N 1.184 121.764 120.570 0.018 0.000 2.761 215 I HA -0.008 4.161 4.170 -0.002 0.000 0.261 215 I C 2.709 178.839 176.117 0.021 0.000 1.198 215 I CA 0.866 62.195 61.300 0.048 0.000 1.482 215 I CB -0.257 37.766 38.000 0.038 0.000 1.100 215 I HN 0.880 nan 8.210 nan 0.000 0.445 216 E N 2.331 122.533 120.200 0.003 0.000 2.130 216 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 216 E C 1.652 178.258 176.600 0.010 0.000 0.998 216 E CA 1.859 58.265 56.400 0.010 0.000 0.806 216 E CB 0.060 29.762 29.700 0.003 0.000 0.738 216 E HN 0.653 nan 8.360 nan 0.000 0.459 217 E N 0.018 120.228 120.200 0.017 0.000 2.028 217 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 217 E C 2.164 178.740 176.600 -0.039 0.000 0.984 217 E CA 1.099 57.487 56.400 -0.019 0.000 0.800 217 E CB -0.181 29.479 29.700 -0.067 0.000 0.758 217 E HN 0.120 nan 8.360 nan 0.000 0.448 218 V N 1.034 120.947 119.914 -0.001 0.000 3.649 218 V HA -0.011 4.108 4.120 -0.002 0.000 0.275 218 V C 1.717 177.693 176.094 -0.196 0.000 1.281 218 V CA 0.327 62.533 62.300 -0.157 0.000 1.143 218 V CB 0.051 31.710 31.823 -0.274 0.000 0.892 218 V HN 0.174 nan 8.190 nan 0.000 0.441 219 M N 0.899 120.437 119.600 -0.103 0.000 2.279 219 M HA 0.013 4.492 4.480 -0.002 0.000 0.264 219 M C 2.025 178.264 176.300 -0.102 0.000 1.062 219 M CA 1.998 57.239 55.300 -0.097 0.000 1.099 219 M CB -0.810 31.738 32.600 -0.087 0.000 1.394 219 M HN 0.372 nan 8.290 nan 0.000 0.426 220 A N -0.256 122.508 122.820 -0.092 0.000 1.908 220 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 220 A C 0.736 178.255 177.584 -0.109 0.000 1.181 220 A CA 1.733 53.724 52.037 -0.076 0.000 0.627 220 A CB -0.659 18.304 19.000 -0.061 0.000 0.818 220 A HN 0.585 nan 8.150 nan 0.000 0.445 221 E N -0.402 119.690 120.200 -0.180 0.000 2.683 221 E HA 0.485 4.834 4.350 -0.002 0.000 0.224 221 E C -1.002 175.450 176.600 -0.248 0.000 1.046 221 E CA -0.299 55.961 56.400 -0.234 0.000 0.811 221 E CB 1.037 30.537 29.700 -0.332 0.000 1.296 221 E HN 0.328 nan 8.360 nan 0.000 0.421 222 V N -1.391 118.462 119.914 -0.101 0.000 2.817 222 V HA 0.411 4.530 4.120 -0.002 0.000 0.303 222 V C -0.317 175.791 176.094 0.024 0.000 1.151 222 V CA -0.877 61.431 62.300 0.012 0.000 0.929 222 V CB 2.325 34.129 31.823 -0.032 0.000 1.030 222 V HN 0.230 nan 8.190 nan 0.000 0.427 223 D N 2.165 122.608 120.400 0.071 0.000 2.366 223 D HA 0.346 4.985 4.640 -0.002 0.000 0.205 223 D C 0.098 176.375 176.300 -0.038 0.000 1.022 223 D CA 1.088 55.080 54.000 -0.014 0.000 0.868 223 D CB 1.297 42.083 40.800 -0.023 0.000 0.953 223 D HN 0.537 nan 8.370 nan 0.000 0.514 224 I N 0.526 121.109 120.570 0.021 0.000 2.769 224 I HA 0.240 4.409 4.170 -0.002 0.000 0.298 224 I C -0.837 175.342 176.117 0.104 0.000 1.128 224 I CA -0.500 60.828 61.300 0.046 0.000 1.031 224 I CB 3.419 41.455 38.000 0.060 0.000 1.235 224 I HN -0.287 nan 8.210 nan 0.000 0.423 225 L N 5.330 126.626 121.223 0.122 0.000 2.488 225 L HA 0.328 4.667 4.340 -0.002 0.000 0.250 225 L C -1.256 175.717 176.870 0.171 0.000 1.280 225 L CA -0.614 54.313 54.840 0.146 0.000 0.929 225 L CB 0.505 42.629 42.059 0.107 0.000 1.200 225 L HN 0.627 nan 8.230 nan 0.000 0.495 226 Y N 3.707 124.058 120.300 0.085 0.000 2.601 226 Y HA 0.103 4.652 4.550 -0.002 0.000 0.350 226 Y C 0.599 176.493 175.900 -0.011 0.000 1.230 226 Y CA -0.068 58.062 58.100 0.050 0.000 1.733 226 Y CB 0.129 38.626 38.460 0.060 0.000 1.497 226 Y HN 0.367 nan 8.280 nan 0.000 0.472 227 M N 5.119 124.589 119.600 -0.218 0.000 2.227 227 M HA 0.079 4.558 4.480 -0.002 0.000 0.349 227 M C 0.674 176.554 176.300 -0.700 0.000 1.443 227 M CA 0.180 55.318 55.300 -0.271 0.000 1.110 227 M CB 0.211 32.740 32.600 -0.118 0.000 1.773 227 M HN 0.611 nan 8.290 nan 0.000 0.463 228 T N 2.137 116.464 114.554 -0.378 0.000 2.849 228 T HA 0.689 5.038 4.350 -0.002 0.000 0.276 228 T C 0.031 174.577 174.700 -0.256 0.000 0.971 228 T CA -1.001 60.901 62.100 -0.330 0.000 0.949 228 T CB 0.884 69.707 68.868 -0.075 0.000 1.093 228 T HN 0.629 nan 8.240 nan 0.000 0.545 229 R N 0.064 120.516 120.500 -0.080 0.000 2.312 229 R HA 0.664 5.003 4.340 -0.002 0.000 0.311 229 R C -1.053 175.282 176.300 0.058 0.000 1.004 229 R CA -0.805 55.336 56.100 0.068 0.000 0.902 229 R CB 1.013 31.376 30.300 0.105 0.000 1.073 229 R HN 0.464 nan 8.270 nan 0.000 0.457 230 V N 2.725 122.692 119.914 0.089 0.000 2.444 230 V HA 0.285 4.405 4.120 -0.002 0.000 0.294 230 V C -0.344 175.793 176.094 0.071 0.000 1.022 230 V CA -1.027 61.329 62.300 0.094 0.000 0.850 230 V CB 1.460 33.368 31.823 0.142 0.000 0.992 230 V HN 0.611 nan 8.190 nan 0.000 0.426 231 Q N 2.624 122.440 119.800 0.026 0.000 2.293 231 Q HA 0.275 4.614 4.340 -0.002 0.000 0.251 231 Q C 1.225 177.153 176.000 -0.120 0.000 0.930 231 Q CA -0.076 55.703 55.803 -0.040 0.000 0.893 231 Q CB 1.188 29.896 28.738 -0.049 0.000 1.215 231 Q HN 0.656 nan 8.270 nan 0.000 0.425 232 K N 2.710 122.965 120.400 -0.242 0.000 2.148 232 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 232 K C 0.778 177.241 176.600 -0.230 0.000 1.050 232 K CA 1.620 57.648 56.287 -0.431 0.000 0.942 232 K CB 0.308 32.530 32.500 -0.463 0.000 0.724 232 K HN 0.831 nan 8.250 nan 0.000 0.446 233 E N -0.267 119.844 120.200 -0.149 0.000 2.511 233 E HA -0.086 4.263 4.350 -0.002 0.000 0.196 233 E C 1.618 178.158 176.600 -0.101 0.000 1.066 233 E CA -0.016 56.320 56.400 -0.106 0.000 0.871 233 E CB 0.069 29.716 29.700 -0.088 0.000 0.863 233 E HN 0.075 nan 8.360 nan 0.000 0.520 234 R N 0.656 121.097 120.500 -0.099 0.000 2.115 234 R HA 0.090 4.429 4.340 -0.002 0.000 0.230 234 R C 1.133 177.405 176.300 -0.047 0.000 1.111 234 R CA 0.873 56.908 56.100 -0.107 0.000 0.976 234 R CB -0.318 29.950 30.300 -0.053 0.000 0.870 234 R HN 0.295 nan 8.270 nan 0.000 0.445 235 L N -2.893 118.325 121.223 -0.008 0.000 2.461 235 L HA 0.491 4.830 4.340 -0.002 0.000 0.242 235 L C -0.393 176.492 176.870 0.026 0.000 1.143 235 L CA -1.254 53.606 54.840 0.033 0.000 0.984 235 L CB 0.390 42.503 42.059 0.089 0.000 1.573 235 L HN -0.353 nan 8.230 nan 0.000 0.404 236 D N 0.991 121.424 120.400 0.054 0.000 2.378 236 D HA 0.170 4.809 4.640 -0.002 0.000 0.238 236 D C -1.719 174.631 176.300 0.084 0.000 1.180 236 D CA -0.802 53.230 54.000 0.054 0.000 0.895 236 D CB 0.868 41.705 40.800 0.063 0.000 1.192 236 D HN 0.357 nan 8.370 nan 0.000 0.438 237 P HA 0.036 nan 4.420 nan 0.000 0.235 237 P C 0.576 177.988 177.300 0.185 0.000 1.177 237 P CA 0.488 63.656 63.100 0.113 0.000 0.785 237 P CB 0.467 32.196 31.700 0.048 0.000 0.885 238 S N 0.341 116.116 115.700 0.126 0.000 2.356 238 S HA -0.040 4.429 4.470 -0.002 0.000 0.219 238 S C 1.821 176.486 174.600 0.108 0.000 1.036 238 S CA 0.780 59.042 58.200 0.104 0.000 0.965 238 S CB -0.655 62.587 63.200 0.069 0.000 0.864 238 S HN 0.236 nan 8.310 nan 0.000 0.471 239 E N -0.110 120.158 120.200 0.112 0.000 2.482 239 E HA -0.055 4.294 4.350 -0.002 0.000 0.196 239 E C 1.430 178.113 176.600 0.138 0.000 1.047 239 E CA 0.173 56.636 56.400 0.104 0.000 0.869 239 E CB 0.005 29.761 29.700 0.093 0.000 0.836 239 E HN 0.657 nan 8.360 nan 0.000 0.520 240 Y N 0.313 120.644 120.300 0.052 0.000 2.243 240 Y HA -0.051 4.500 4.550 0.001 0.000 0.293 240 Y C 1.976 177.915 175.900 0.065 0.000 1.124 240 Y CA 1.266 59.401 58.100 0.058 0.000 1.159 240 Y CB -0.302 38.185 38.460 0.045 0.000 1.008 240 Y HN -0.006 nan 8.280 nan 0.000 0.527 241 A N 1.469 124.251 122.820 -0.063 0.000 1.835 241 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 241 A C 1.066 178.571 177.584 -0.132 0.000 1.199 241 A CA 1.408 53.353 52.037 -0.154 0.000 0.615 241 A CB -1.518 17.494 19.000 0.020 0.000 0.838 241 A HN 0.724 nan 8.150 nan 0.000 0.444 242 N N -2.199 116.479 118.700 -0.038 0.000 2.424 242 N HA 0.304 5.043 4.740 -0.002 0.000 0.257 242 N C 0.334 175.848 175.510 0.007 0.000 1.250 242 N CA 0.261 53.302 53.050 -0.015 0.000 0.946 242 N CB 1.266 39.761 38.487 0.013 0.000 1.175 242 N HN 0.605 nan 8.380 nan 0.000 0.477 243 V N -0.931 119.004 119.914 0.034 0.000 1.622 243 V HA -0.351 3.768 4.120 -0.002 0.000 0.058 243 V C 1.354 177.569 176.094 0.202 0.000 1.153 243 V CA 2.205 64.570 62.300 0.109 0.000 1.954 243 V CB -1.917 29.985 31.823 0.131 0.000 1.657 243 V HN 0.990 nan 8.190 nan 0.000 0.864 244 N N 0.265 119.016 118.700 0.086 0.000 2.422 244 N HA 0.301 5.040 4.740 -0.002 0.000 0.181 244 N C 0.587 176.137 175.510 0.066 0.000 1.080 244 N CA 0.917 54.050 53.050 0.138 0.000 0.893 244 N CB 0.165 38.551 38.487 -0.169 0.000 0.973 244 N HN 0.915 nan 8.380 nan 0.000 0.456 245 A N 0.185 122.966 122.820 -0.065 0.000 2.498 245 A HA 0.159 4.478 4.320 -0.002 0.000 0.239 245 A C 0.416 177.778 177.584 -0.370 0.000 1.068 245 A CA 0.026 51.972 52.037 -0.151 0.000 0.766 245 A CB 0.131 19.059 19.000 -0.119 0.000 1.003 245 A HN 0.472 nan 8.150 nan 0.000 0.497 246 Q N -0.526 119.101 119.800 -0.287 0.000 2.362 246 Q HA -0.234 4.105 4.340 -0.002 0.000 0.220 246 Q C 0.054 175.791 176.000 -0.440 0.000 0.713 246 Q CA 2.422 58.012 55.803 -0.356 0.000 1.345 246 Q CB -2.462 26.032 28.738 -0.407 0.000 1.570 246 Q HN 0.872 nan 8.270 nan 0.000 0.701 247 F N -1.308 118.651 119.950 0.015 0.000 2.654 247 F HA 0.227 4.753 4.527 -0.002 0.000 0.303 247 F C 1.680 177.491 175.800 0.018 0.000 1.099 247 F CA -0.129 57.884 58.000 0.023 0.000 1.270 247 F CB 0.869 39.884 39.000 0.024 0.000 1.024 247 F HN -0.070 nan 8.300 nan 0.000 0.548 248 V N -0.375 119.603 119.914 0.106 0.000 3.307 248 V HA 0.073 4.192 4.120 -0.002 0.000 0.253 248 V C 0.497 176.623 176.094 0.053 0.000 1.149 248 V CA -0.113 62.229 62.300 0.069 0.000 1.112 248 V CB -0.023 31.814 31.823 0.024 0.000 0.777 248 V HN 0.298 nan 8.190 nan 0.000 0.464 249 L N 2.242 123.492 121.223 0.046 0.000 3.271 249 L HA -0.188 4.151 4.340 -0.002 0.000 0.625 249 L C 0.273 177.162 176.870 0.032 0.000 1.016 249 L CA 0.558 55.423 54.840 0.043 0.000 1.256 249 L CB -0.382 41.717 42.059 0.065 0.000 1.457 249 L HN 0.291 nan 8.230 nan 0.000 0.754 250 R N 3.751 124.264 120.500 0.021 0.000 2.543 250 R HA 0.655 4.994 4.340 -0.002 0.000 0.268 250 R C 1.201 177.513 176.300 0.021 0.000 1.067 250 R CA 0.020 56.133 56.100 0.021 0.000 1.142 250 R CB 0.671 30.981 30.300 0.017 0.000 1.110 250 R HN 0.682 nan 8.270 nan 0.000 0.549 251 A N 0.503 123.335 122.820 0.019 0.000 2.167 251 A HA -0.078 4.241 4.320 -0.002 0.000 0.214 251 A C 1.778 179.362 177.584 0.001 0.000 1.151 251 A CA 1.054 53.093 52.037 0.004 0.000 0.735 251 A CB -0.078 18.923 19.000 0.002 0.000 0.802 251 A HN 0.609 nan 8.150 nan 0.000 0.467 252 S N -0.227 115.488 115.700 0.025 0.000 2.650 252 S HA -0.012 4.457 4.470 -0.002 0.000 0.219 252 S C 0.413 175.087 174.600 0.122 0.000 0.960 252 S CA 0.627 58.865 58.200 0.064 0.000 0.925 252 S CB -0.361 62.872 63.200 0.055 0.000 0.775 252 S HN 0.522 nan 8.310 nan 0.000 0.525 253 D N 0.780 121.196 120.400 0.027 0.000 2.369 253 D HA 0.209 4.848 4.640 -0.002 0.000 0.211 253 D C 0.651 176.762 176.300 -0.315 0.000 1.077 253 D CA 0.155 54.107 54.000 -0.079 0.000 0.842 253 D CB 0.218 40.995 40.800 -0.038 0.000 0.947 253 D HN 0.407 nan 8.370 nan 0.000 0.509 254 L N 1.124 122.236 121.223 -0.185 0.000 2.783 254 L HA 0.168 4.507 4.340 -0.002 0.000 0.236 254 L C 1.442 178.220 176.870 -0.153 0.000 1.225 254 L CA -0.121 54.625 54.840 -0.156 0.000 1.026 254 L CB -0.548 41.412 42.059 -0.166 0.000 1.314 254 L HN 0.072 nan 8.230 nan 0.000 0.489 255 H N -0.264 118.810 119.070 0.008 0.000 2.307 255 H HA -0.093 4.462 4.556 -0.002 0.000 0.303 255 H C 1.850 177.190 175.328 0.021 0.000 1.073 255 H CA 1.595 57.644 56.048 0.002 0.000 1.338 255 H CB -0.346 29.413 29.762 -0.005 0.000 1.389 255 H HN 0.374 nan 8.280 nan 0.000 0.503 256 N N 1.215 119.952 118.700 0.062 0.000 2.236 256 N HA 0.183 4.922 4.740 -0.002 0.000 0.196 256 N C 0.316 175.833 175.510 0.013 0.000 1.114 256 N CA 0.287 53.405 53.050 0.112 0.000 0.859 256 N CB -0.065 38.548 38.487 0.210 0.000 0.982 256 N HN 0.576 nan 8.380 nan 0.000 0.493 257 A N 1.107 123.909 122.820 -0.029 0.000 2.520 257 A HA 0.134 4.453 4.320 -0.002 0.000 0.235 257 A C 0.287 177.887 177.584 0.027 0.000 1.065 257 A CA -0.237 51.803 52.037 0.004 0.000 0.764 257 A CB 0.069 19.112 19.000 0.071 0.000 1.002 257 A HN 0.352 nan 8.150 nan 0.000 0.502 258 K N 1.029 121.401 120.400 -0.047 0.000 2.440 258 K HA 0.203 4.522 4.320 -0.002 0.000 0.270 258 K C 1.394 177.939 176.600 -0.091 0.000 0.980 258 K CA 0.403 56.655 56.287 -0.058 0.000 0.953 258 K CB 0.416 32.873 32.500 -0.072 0.000 0.925 258 K HN 0.746 nan 8.250 nan 0.000 0.497 259 A N 2.746 125.542 122.820 -0.039 0.000 1.898 259 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 259 A C 1.629 179.148 177.584 -0.109 0.000 1.181 259 A CA 1.744 53.774 52.037 -0.012 0.000 0.620 259 A CB -0.556 18.448 19.000 0.006 0.000 0.819 259 A HN 0.952 nan 8.150 nan 0.000 0.442 260 N N -0.911 117.708 118.700 -0.136 0.000 2.515 260 N HA -0.036 4.703 4.740 -0.002 0.000 0.185 260 N C 0.788 176.147 175.510 -0.252 0.000 1.109 260 N CA 0.155 53.097 53.050 -0.179 0.000 0.903 260 N CB -0.269 38.134 38.487 -0.140 0.000 0.969 260 N HN 0.375 nan 8.380 nan 0.000 0.450 261 M N 1.811 121.228 119.600 -0.306 0.000 2.251 261 M HA 0.057 4.536 4.480 -0.002 0.000 0.343 261 M C -0.614 175.456 176.300 -0.384 0.000 1.245 261 M CA 0.831 55.932 55.300 -0.332 0.000 1.061 261 M CB 0.345 32.728 32.600 -0.362 0.000 1.723 261 M HN 0.021 nan 8.290 nan 0.000 0.449 262 K N 4.239 124.506 120.400 -0.221 0.000 2.507 262 K HA 0.427 4.746 4.320 -0.002 0.000 0.251 262 K C -1.466 175.147 176.600 0.022 0.000 0.943 262 K CA -0.702 55.507 56.287 -0.129 0.000 0.794 262 K CB 2.249 34.593 32.500 -0.260 0.000 1.188 262 K HN 0.494 nan 8.250 nan 0.000 0.428 263 V N 4.943 124.934 119.914 0.128 0.000 2.432 263 V HA 0.297 4.416 4.120 -0.002 0.000 0.271 263 V C 0.274 176.534 176.094 0.276 0.000 1.046 263 V CA -0.512 61.910 62.300 0.202 0.000 0.945 263 V CB 0.476 32.465 31.823 0.276 0.000 0.992 263 V HN 0.521 nan 8.190 nan 0.000 0.471 264 L N 4.776 126.121 121.223 0.203 0.000 2.334 264 L HA 0.672 5.011 4.340 -0.002 0.000 0.273 264 L C -0.610 176.214 176.870 -0.077 0.000 1.013 264 L CA -0.681 54.257 54.840 0.164 0.000 0.816 264 L CB 1.756 43.953 42.059 0.231 0.000 1.278 264 L HN 0.674 nan 8.230 nan 0.000 0.431 265 H N 2.147 121.122 119.070 -0.158 0.000 2.947 265 H HA 0.230 4.784 4.556 -0.002 0.000 0.354 265 H C -1.990 173.216 175.328 -0.202 0.000 1.085 265 H CA -1.145 54.705 56.048 -0.331 0.000 1.253 265 H CB 2.751 32.338 29.762 -0.292 0.000 1.757 265 H HN 0.246 nan 8.280 nan 0.000 0.523 266 P HA -0.196 nan 4.420 nan 0.000 0.218 266 P C 0.447 177.854 177.300 0.179 0.000 1.154 266 P CA 1.758 64.916 63.100 0.097 0.000 0.872 266 P CB 1.249 33.010 31.700 0.101 0.000 0.790 267 L N -6.663 114.699 121.223 0.231 0.000 1.455 267 L HA 0.018 4.357 4.340 -0.002 0.000 0.477 267 L C -2.261 174.643 176.870 0.056 0.000 0.852 267 L CA -0.186 54.747 54.840 0.155 0.000 2.245 267 L CB -1.285 40.875 42.059 0.168 0.000 1.468 267 L HN -0.048 nan 8.230 nan 0.000 0.523 268 P HA 0.296 nan 4.420 nan 0.000 0.280 268 P C -1.034 176.224 177.300 -0.070 0.000 1.386 268 P CA 0.058 63.172 63.100 0.024 0.000 0.899 268 P CB 0.531 32.270 31.700 0.064 0.000 1.098 269 R N 1.512 121.878 120.500 -0.223 0.000 2.873 269 R HA 0.820 5.159 4.340 -0.002 0.000 0.264 269 R C -0.394 175.826 176.300 -0.133 0.000 1.026 269 R CA -0.898 55.002 56.100 -0.334 0.000 1.002 269 R CB 1.431 31.286 30.300 -0.743 0.000 1.174 269 R HN 0.161 nan 8.270 nan 0.000 0.488 270 V N -1.557 118.309 119.914 -0.081 0.000 4.033 270 V HA 0.012 4.131 4.120 -0.002 0.000 0.166 270 V C -0.084 176.020 176.094 0.016 0.000 1.446 270 V CA 0.984 63.274 62.300 -0.015 0.000 1.045 270 V CB 0.397 32.229 31.823 0.015 0.000 1.088 270 V HN 0.940 nan 8.190 nan 0.000 0.585 271 D N -0.502 119.931 120.400 0.055 0.000 2.525 271 D HA 0.000 4.639 4.640 -0.002 0.000 0.248 271 D C 1.551 177.890 176.300 0.066 0.000 1.000 271 D CA 0.906 54.956 54.000 0.083 0.000 0.923 271 D CB 0.446 41.347 40.800 0.168 0.000 1.101 271 D HN 0.662 nan 8.370 nan 0.000 0.493 272 E N 0.638 120.889 120.200 0.085 0.000 2.347 272 E HA -0.043 4.306 4.350 -0.002 0.000 0.196 272 E C 0.845 177.480 176.600 0.058 0.000 1.008 272 E CA 0.495 56.963 56.400 0.112 0.000 0.852 272 E CB 0.816 30.631 29.700 0.193 0.000 0.783 272 E HN 0.381 nan 8.360 nan 0.000 0.505 273 I N 1.018 121.566 120.570 -0.036 0.000 2.466 273 I HA 0.425 4.594 4.170 -0.002 0.000 0.289 273 I C 0.000 176.080 176.117 -0.062 0.000 1.026 273 I CA -1.161 60.083 61.300 -0.094 0.000 1.078 273 I CB 1.505 39.306 38.000 -0.330 0.000 1.249 273 I HN -0.153 nan 8.210 nan 0.000 0.429 274 A N 3.882 126.695 122.820 -0.013 0.000 2.304 274 A HA 0.395 4.714 4.320 -0.002 0.000 0.271 274 A C 1.170 178.766 177.584 0.021 0.000 1.091 274 A CA -0.088 51.953 52.037 0.007 0.000 0.812 274 A CB 0.539 19.550 19.000 0.019 0.000 1.056 274 A HN 0.803 nan 8.150 nan 0.000 0.489 275 T N -0.059 114.514 114.554 0.031 0.000 2.951 275 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 275 T C 1.273 176.009 174.700 0.060 0.000 1.073 275 T CA 1.740 63.872 62.100 0.055 0.000 1.134 275 T CB -0.463 68.435 68.868 0.050 0.000 0.884 275 T HN 0.863 nan 8.240 nan 0.000 0.479 276 D N 0.673 121.099 120.400 0.044 0.000 2.350 276 D HA -0.037 4.602 4.640 -0.002 0.000 0.216 276 D C 1.729 178.052 176.300 0.039 0.000 0.968 276 D CA 0.419 54.441 54.000 0.036 0.000 0.894 276 D CB -0.626 40.188 40.800 0.024 0.000 0.909 276 D HN 0.327 nan 8.370 nan 0.000 0.520 277 V N 0.715 120.666 119.914 0.061 0.000 2.871 277 V HA -0.149 3.970 4.120 -0.002 0.000 0.256 277 V C 1.583 177.728 176.094 0.086 0.000 1.082 277 V CA 1.445 63.794 62.300 0.082 0.000 1.105 277 V CB -0.487 31.415 31.823 0.132 0.000 0.713 277 V HN 0.020 nan 8.190 nan 0.000 0.473 278 D N 1.212 121.670 120.400 0.096 0.000 2.123 278 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 278 D C 2.163 178.470 176.300 0.012 0.000 0.992 278 D CA 1.588 55.617 54.000 0.049 0.000 0.833 278 D CB -0.217 40.658 40.800 0.125 0.000 0.954 278 D HN 0.646 nan 8.370 nan 0.000 0.455 279 K N 0.455 120.870 120.400 0.025 0.000 2.211 279 K HA -0.049 4.270 4.320 -0.002 0.000 0.203 279 K C 0.795 177.396 176.600 0.001 0.000 1.050 279 K CA 0.890 57.184 56.287 0.013 0.000 0.945 279 K CB -0.684 31.824 32.500 0.014 0.000 0.732 279 K HN 0.157 nan 8.250 nan 0.000 0.451 280 T N -0.495 114.053 114.554 -0.011 0.000 2.898 280 T HA 0.140 4.489 4.350 -0.002 0.000 0.301 280 T C -1.537 173.180 174.700 0.028 0.000 1.049 280 T CA -1.558 60.522 62.100 -0.034 0.000 1.095 280 T CB 0.938 69.737 68.868 -0.115 0.000 0.976 280 T HN -0.011 nan 8.240 nan 0.000 0.539 281 P HA -0.037 nan 4.420 nan 0.000 0.229 281 P C 1.164 178.647 177.300 0.304 0.000 1.160 281 P CA 0.998 64.212 63.100 0.189 0.000 0.777 281 P CB -0.091 31.713 31.700 0.174 0.000 0.814 282 H N 0.950 120.062 119.070 0.070 0.000 2.290 282 H HA 0.023 4.578 4.556 -0.002 0.000 0.298 282 H C 0.971 176.359 175.328 0.099 0.000 1.087 282 H CA 0.129 56.213 56.048 0.060 0.000 1.291 282 H CB -0.332 29.451 29.762 0.036 0.000 1.369 282 H HN 0.107 nan 8.280 nan 0.000 0.492 283 A N 0.957 123.873 122.820 0.160 0.000 2.580 283 A HA -0.151 4.168 4.320 -0.002 0.000 0.244 283 A C 0.035 177.513 177.584 -0.175 0.000 1.045 283 A CA 0.620 52.567 52.037 -0.150 0.000 0.761 283 A CB -0.381 18.392 19.000 -0.378 0.000 0.962 283 A HN 0.742 nan 8.150 nan 0.000 0.512 284 W N 4.337 125.315 121.300 -0.538 0.000 0.830 284 W HA 0.188 4.848 4.660 -0.001 0.000 0.261 284 W C -0.450 175.924 176.519 -0.242 0.000 0.827 284 W CA -0.206 56.944 57.345 -0.325 0.000 1.701 284 W CB 0.262 29.644 29.460 -0.129 0.000 1.057 284 W HN 1.035 nan 8.180 nan 0.000 0.445 285 Y N -2.453 117.781 120.300 -0.109 0.000 2.503 285 Y HA 0.149 4.698 4.550 -0.001 0.000 0.278 285 Y C 1.642 177.524 175.900 -0.029 0.000 1.111 285 Y CA 0.392 58.434 58.100 -0.095 0.000 1.270 285 Y CB -1.132 37.224 38.460 -0.173 0.000 1.063 285 Y HN -0.224 nan 8.280 nan 0.000 0.548 286 F N 0.962 120.851 119.950 -0.101 0.000 2.335 286 F HA 0.020 4.546 4.527 -0.002 0.000 0.296 286 F C 1.962 177.645 175.800 -0.196 0.000 1.091 286 F CA 0.361 58.297 58.000 -0.106 0.000 1.399 286 F CB -0.860 38.051 39.000 -0.149 0.000 1.067 286 F HN 0.092 nan 8.300 nan 0.000 0.520 287 Q N -0.262 119.390 119.800 -0.246 0.000 2.311 287 Q HA -0.119 4.220 4.340 -0.002 0.000 0.203 287 Q C 2.176 178.132 176.000 -0.073 0.000 0.954 287 Q CA 0.687 56.262 55.803 -0.379 0.000 0.885 287 Q CB -0.172 27.828 28.738 -1.230 0.000 0.963 287 Q HN 0.470 nan 8.270 nan 0.000 0.471 288 Q N -0.058 119.772 119.800 0.051 0.000 2.083 288 Q HA -0.100 4.239 4.340 -0.002 0.000 0.198 288 Q C 1.839 177.939 176.000 0.167 0.000 0.969 288 Q CA 1.231 57.149 55.803 0.192 0.000 0.838 288 Q CB -0.071 28.810 28.738 0.238 0.000 0.900 288 Q HN 0.413 nan 8.270 nan 0.000 0.436 289 A N 0.209 123.116 122.820 0.145 0.000 1.969 289 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 289 A C 2.174 179.795 177.584 0.062 0.000 1.169 289 A CA 1.369 53.475 52.037 0.115 0.000 0.635 289 A CB -0.926 18.155 19.000 0.135 0.000 0.810 289 A HN 0.572 nan 8.150 nan 0.000 0.445 290 G N -0.345 108.487 108.800 0.054 0.000 2.443 290 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 290 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 290 G C 1.271 176.208 174.900 0.061 0.000 1.131 290 G CA 0.777 45.886 45.100 0.016 0.000 0.775 290 G HN 0.522 nan 8.290 nan 0.000 0.547 291 N N 0.979 119.809 118.700 0.217 0.000 2.467 291 N HA -0.028 4.711 4.740 -0.002 0.000 0.184 291 N C 2.232 177.978 175.510 0.393 0.000 1.106 291 N CA 0.758 54.099 53.050 0.486 0.000 0.892 291 N CB 0.019 38.755 38.487 0.415 0.000 0.969 291 N HN 0.314 nan 8.380 nan 0.000 0.454 292 G N 1.361 110.255 108.800 0.157 0.000 2.471 292 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.219 292 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.219 292 G C 1.594 176.445 174.900 -0.081 0.000 1.125 292 G CA 0.333 45.464 45.100 0.052 0.000 0.775 292 G HN 0.435 nan 8.290 nan 0.000 0.548 293 I N -3.485 116.969 120.570 -0.194 0.000 2.617 293 I HA 0.230 4.399 4.170 -0.002 0.000 0.256 293 I C 2.143 178.075 176.117 -0.308 0.000 1.167 293 I CA 0.872 61.983 61.300 -0.316 0.000 1.469 293 I CB -0.290 37.445 38.000 -0.441 0.000 1.098 293 I HN 0.044 nan 8.210 nan 0.000 0.436 294 F N 1.362 121.322 119.950 0.016 0.000 2.416 294 F HA 0.277 4.804 4.527 -0.000 0.000 0.296 294 F C 2.664 178.327 175.800 -0.228 0.000 1.099 294 F CA 0.571 58.529 58.000 -0.071 0.000 1.427 294 F CB -0.316 38.680 39.000 -0.006 0.000 1.079 294 F HN 0.093 nan 8.300 nan 0.000 0.536 295 A N 0.564 123.351 122.820 -0.055 0.000 1.968 295 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 295 A C 2.124 179.653 177.584 -0.091 0.000 1.169 295 A CA 1.059 53.018 52.037 -0.129 0.000 0.638 295 A CB -0.440 18.541 19.000 -0.033 0.000 0.812 295 A HN 0.291 nan 8.150 nan 0.000 0.446 296 R N -1.043 119.382 120.500 -0.124 0.000 2.246 296 R HA 0.067 4.406 4.340 -0.002 0.000 0.199 296 R C 2.145 178.441 176.300 -0.007 0.000 0.984 296 R CA 0.732 56.741 56.100 -0.150 0.000 1.015 296 R CB -0.082 29.950 30.300 -0.446 0.000 0.930 296 R HN 0.608 nan 8.270 nan 0.000 0.475 297 Q N -0.012 119.787 119.800 -0.002 0.000 2.187 297 Q HA 0.038 4.377 4.340 -0.002 0.000 0.199 297 Q C 1.893 177.922 176.000 0.048 0.000 0.957 297 Q CA 1.046 56.878 55.803 0.047 0.000 0.857 297 Q CB 0.234 29.019 28.738 0.079 0.000 0.929 297 Q HN 0.326 nan 8.270 nan 0.000 0.453 298 A N 0.227 123.055 122.820 0.013 0.000 1.970 298 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 298 A C 1.862 179.462 177.584 0.026 0.000 1.170 298 A CA 0.655 52.691 52.037 -0.001 0.000 0.645 298 A CB -0.290 18.670 19.000 -0.067 0.000 0.816 298 A HN 0.323 nan 8.150 nan 0.000 0.447 299 L N -0.400 120.847 121.223 0.040 0.000 2.072 299 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 299 L C 2.287 179.212 176.870 0.091 0.000 1.079 299 L CA 1.428 56.312 54.840 0.074 0.000 0.752 299 L CB -0.329 41.794 42.059 0.108 0.000 0.906 299 L HN 0.377 nan 8.230 nan 0.000 0.436 300 L N -1.373 119.914 121.223 0.107 0.000 2.095 300 L HA -0.077 4.262 4.340 -0.002 0.000 0.204 300 L C 2.460 179.376 176.870 0.075 0.000 1.080 300 L CA 1.011 55.910 54.840 0.099 0.000 0.759 300 L CB -0.652 41.478 42.059 0.118 0.000 0.914 300 L HN 0.287 nan 8.230 nan 0.000 0.439 301 A N -0.656 122.207 122.820 0.072 0.000 2.119 301 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 301 A C 2.057 179.691 177.584 0.082 0.000 1.153 301 A CA 0.983 53.062 52.037 0.070 0.000 0.692 301 A CB -0.268 18.767 19.000 0.059 0.000 0.799 301 A HN 0.323 nan 8.150 nan 0.000 0.458 302 L N -1.148 120.122 121.223 0.079 0.000 2.446 302 L HA 0.117 4.456 4.340 -0.002 0.000 0.219 302 L C 1.878 178.824 176.870 0.126 0.000 1.116 302 L CA 0.974 55.870 54.840 0.093 0.000 0.844 302 L CB 0.388 42.487 42.059 0.067 0.000 0.970 302 L HN 0.133 nan 8.230 nan 0.000 0.457 303 V N -1.349 118.613 119.914 0.080 0.000 3.125 303 V HA 0.005 4.124 4.120 -0.002 0.000 0.249 303 V C 1.845 177.902 176.094 -0.062 0.000 1.113 303 V CA 0.801 63.099 62.300 -0.003 0.000 1.106 303 V CB 0.347 32.150 31.823 -0.034 0.000 0.768 303 V HN 0.257 nan 8.190 nan 0.000 0.468 304 L N -0.997 120.258 121.223 0.053 0.000 2.388 304 L HA 0.228 4.567 4.340 -0.002 0.000 0.209 304 L C 1.041 178.061 176.870 0.249 0.000 1.061 304 L CA 0.445 55.329 54.840 0.073 0.000 0.834 304 L CB 0.003 42.095 42.059 0.055 0.000 1.029 304 L HN 0.309 nan 8.230 nan 0.000 0.473 305 N N 0.504 119.342 118.700 0.229 0.000 2.499 305 N HA 0.083 4.822 4.740 -0.002 0.000 0.281 305 N C 0.663 176.278 175.510 0.175 0.000 1.098 305 N CA -0.067 53.096 53.050 0.189 0.000 0.979 305 N CB 1.821 40.367 38.487 0.098 0.000 1.121 305 N HN 0.041 nan 8.380 nan 0.000 0.466 306 R N 1.060 121.536 120.500 -0.039 0.000 2.073 306 R HA -0.009 4.330 4.340 -0.002 0.000 0.229 306 R C -0.135 176.026 176.300 -0.232 0.000 1.120 306 R CA 1.198 57.036 56.100 -0.437 0.000 0.967 306 R CB 0.203 30.249 30.300 -0.423 0.000 0.862 306 R HN 0.640 nan 8.270 nan 0.000 0.436 307 D N -1.007 119.332 120.400 -0.102 0.000 2.449 307 D HA 0.226 4.865 4.640 -0.002 0.000 0.250 307 D C -0.710 175.583 176.300 -0.012 0.000 1.050 307 D CA -0.422 53.544 54.000 -0.056 0.000 1.024 307 D CB 1.512 42.284 40.800 -0.046 0.000 1.218 307 D HN -0.115 nan 8.370 nan 0.000 0.566 308 L N 2.286 123.506 121.223 -0.005 0.000 2.551 308 L HA 0.125 4.464 4.340 -0.002 0.000 0.248 308 L C 1.063 177.937 176.870 0.006 0.000 1.509 308 L CA -0.147 54.699 54.840 0.010 0.000 0.842 308 L CB 0.654 42.723 42.059 0.016 0.000 1.087 308 L HN 0.198 nan 8.230 nan 0.000 0.512 309 V N 1.597 121.513 119.914 0.005 0.000 2.282 309 V HA -0.181 3.938 4.120 -0.002 0.000 0.249 309 V C 0.943 177.041 176.094 0.008 0.000 1.057 309 V CA 1.813 64.115 62.300 0.004 0.000 1.032 309 V CB 0.135 31.961 31.823 0.005 0.000 0.645 309 V HN 0.527 nan 8.190 nan 0.000 0.447 310 L N 0.000 121.230 121.223 0.011 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.066 42.059 0.011 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502