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 1q95_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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 N N 2.707 121.413 118.700 0.009 0.000 2.297 2 N HA 0.346 5.086 4.740 -0.000 0.000 0.232 2 N C -1.800 173.765 175.510 0.092 0.000 1.311 2 N CA -0.423 52.658 53.050 0.053 0.000 0.897 2 N CB 0.253 38.778 38.487 0.064 0.000 1.137 2 N HN 0.191 nan 8.380 nan 0.000 0.449 3 P HA -0.060 nan 4.420 nan 0.000 0.220 3 P C 0.623 177.969 177.300 0.076 0.000 1.148 3 P CA 1.134 64.275 63.100 0.069 0.000 0.803 3 P CB 0.144 31.874 31.700 0.050 0.000 0.782 4 L N -3.495 117.782 121.223 0.090 0.000 2.592 4 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 4 L C 0.706 177.620 176.870 0.073 0.000 1.127 4 L CA -0.585 54.297 54.840 0.071 0.000 0.884 4 L CB -0.607 41.496 42.059 0.074 0.000 1.065 4 L HN -0.039 nan 8.230 nan 0.000 0.457 5 Y N 2.867 123.168 120.300 0.002 0.000 2.802 5 Y HA -0.158 4.392 4.550 -0.000 0.000 0.333 5 Y C 1.095 176.978 175.900 -0.029 0.000 1.244 5 Y CA 0.068 58.164 58.100 -0.006 0.000 1.558 5 Y CB 0.114 38.573 38.460 -0.002 0.000 1.233 5 Y HN 0.211 nan 8.280 nan 0.000 0.547 6 Q N 1.692 121.075 119.800 -0.695 0.000 2.406 6 Q HA -0.270 4.070 4.340 -0.000 0.000 0.236 6 Q C -0.458 175.311 176.000 -0.386 0.000 0.799 6 Q CA 1.104 56.550 55.803 -0.594 0.000 1.286 6 Q CB -0.990 27.316 28.738 -0.721 0.000 1.615 6 Q HN 0.655 nan 8.270 nan 0.000 0.621 7 K N 1.049 121.297 120.400 -0.255 0.000 2.144 7 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 7 K C 0.227 176.711 176.600 -0.193 0.000 1.005 7 K CA -0.449 55.710 56.287 -0.214 0.000 0.932 7 K CB 0.567 33.023 32.500 -0.073 0.000 1.021 7 K HN 0.120 nan 8.250 nan 0.000 0.462 8 H N 2.151 121.205 119.070 -0.026 0.000 2.652 8 H HA 0.174 4.730 4.556 -0.000 0.000 0.349 8 H C 0.142 175.475 175.328 0.008 0.000 1.099 8 H CA -0.072 55.967 56.048 -0.015 0.000 1.417 8 H CB 0.776 30.525 29.762 -0.022 0.000 1.457 8 H HN 0.217 nan 8.280 nan 0.000 0.568 9 I N 5.356 126.016 120.570 0.151 0.000 2.503 9 I HA 0.003 4.173 4.170 -0.000 0.000 0.277 9 I C 0.851 177.031 176.117 0.105 0.000 1.078 9 I CA -0.167 61.205 61.300 0.120 0.000 1.184 9 I CB 0.205 38.284 38.000 0.131 0.000 1.353 9 I HN 0.452 nan 8.210 nan 0.000 0.490 10 I N 1.692 122.312 120.570 0.083 0.000 2.681 10 I HA 0.116 4.286 4.170 -0.000 0.000 0.247 10 I C 1.094 177.244 176.117 0.054 0.000 1.091 10 I CA 0.882 62.210 61.300 0.047 0.000 1.442 10 I CB -0.150 37.856 38.000 0.009 0.000 1.219 10 I HN 0.418 nan 8.210 nan 0.000 0.451 11 S N 0.333 116.066 115.700 0.055 0.000 2.541 11 S HA 0.445 4.915 4.470 -0.000 0.000 0.280 11 S C 0.757 175.398 174.600 0.067 0.000 1.112 11 S CA -0.598 57.638 58.200 0.060 0.000 0.925 11 S CB 1.308 64.527 63.200 0.032 0.000 1.067 11 S HN 0.055 nan 8.310 nan 0.000 0.479 12 I N 3.808 124.427 120.570 0.082 0.000 2.423 12 I HA -0.122 4.047 4.170 -0.000 0.000 0.254 12 I C 2.203 178.353 176.117 0.055 0.000 1.151 12 I CA 1.221 62.569 61.300 0.079 0.000 1.421 12 I CB -1.404 36.651 38.000 0.092 0.000 1.079 12 I HN 0.780 nan 8.210 nan 0.000 0.431 13 N N 0.705 119.432 118.700 0.045 0.000 2.443 13 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 13 N C 0.585 176.103 175.510 0.014 0.000 1.037 13 N CA 0.720 53.784 53.050 0.025 0.000 0.896 13 N CB 0.232 38.727 38.487 0.012 0.000 0.959 13 N HN 0.351 nan 8.380 nan 0.000 0.442 14 D N -0.045 120.369 120.400 0.022 0.000 2.398 14 D HA 0.141 4.781 4.640 -0.000 0.000 0.210 14 D C 0.115 176.429 176.300 0.023 0.000 1.094 14 D CA 0.125 54.136 54.000 0.018 0.000 0.839 14 D CB 0.883 41.696 40.800 0.022 0.000 0.963 14 D HN 0.235 nan 8.370 nan 0.000 0.506 15 L N 0.841 122.081 121.223 0.029 0.000 2.344 15 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 15 L C 0.832 177.706 176.870 0.006 0.000 1.035 15 L CA -0.669 54.188 54.840 0.029 0.000 0.807 15 L CB 1.738 43.828 42.059 0.051 0.000 1.237 15 L HN -0.141 nan 8.230 nan 0.000 0.442 16 S N 0.726 116.424 115.700 -0.004 0.000 2.713 16 S HA 0.349 4.819 4.470 -0.000 0.000 0.283 16 S C 0.750 175.310 174.600 -0.066 0.000 1.161 16 S CA -0.725 57.453 58.200 -0.037 0.000 0.999 16 S CB 1.739 64.922 63.200 -0.027 0.000 1.039 16 S HN 0.688 nan 8.310 nan 0.000 0.548 17 R N 0.358 120.771 120.500 -0.145 0.000 2.159 17 R HA -0.117 4.222 4.340 -0.000 0.000 0.237 17 R C 1.034 177.284 176.300 -0.084 0.000 1.131 17 R CA 1.966 57.916 56.100 -0.251 0.000 0.982 17 R CB -0.568 29.488 30.300 -0.406 0.000 0.868 17 R HN 0.749 nan 8.270 nan 0.000 0.453 18 D N 0.678 121.054 120.400 -0.040 0.000 2.084 18 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 18 D C 1.313 177.637 176.300 0.040 0.000 0.990 18 D CA 1.418 55.424 54.000 0.009 0.000 0.826 18 D CB -0.360 40.445 40.800 0.008 0.000 0.971 18 D HN 0.299 nan 8.370 nan 0.000 0.453 19 D N 0.602 121.024 120.400 0.037 0.000 2.123 19 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 19 D C 2.457 178.811 176.300 0.090 0.000 0.992 19 D CA 0.499 54.535 54.000 0.060 0.000 0.833 19 D CB -0.271 40.561 40.800 0.052 0.000 0.954 19 D HN 0.245 nan 8.370 nan 0.000 0.455 20 L N 0.721 122.005 121.223 0.101 0.000 1.994 20 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 20 L C 2.092 179.075 176.870 0.189 0.000 1.071 20 L CA 1.272 56.211 54.840 0.164 0.000 0.745 20 L CB -0.589 41.606 42.059 0.227 0.000 0.892 20 L HN 0.012 nan 8.230 nan 0.000 0.431 21 N N -0.268 118.544 118.700 0.187 0.000 2.223 21 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 21 N C 1.746 177.336 175.510 0.134 0.000 1.016 21 N CA 0.608 53.763 53.050 0.176 0.000 0.863 21 N CB -0.075 38.510 38.487 0.162 0.000 0.983 21 N HN 0.131 nan 8.380 nan 0.000 0.429 22 L N 0.999 122.289 121.223 0.112 0.000 1.994 22 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 22 L C 1.978 178.914 176.870 0.110 0.000 1.071 22 L CA 1.436 56.334 54.840 0.096 0.000 0.745 22 L CB -0.622 41.486 42.059 0.081 0.000 0.892 22 L HN -0.035 nan 8.230 nan 0.000 0.431 23 V N -0.190 119.797 119.914 0.122 0.000 2.287 23 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 23 V C 2.587 178.776 176.094 0.159 0.000 1.053 23 V CA 2.116 64.493 62.300 0.128 0.000 1.027 23 V CB -0.643 31.258 31.823 0.130 0.000 0.646 23 V HN 0.450 nan 8.190 nan 0.000 0.447 24 L N 0.085 121.427 121.223 0.199 0.000 2.046 24 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 24 L C 2.771 179.785 176.870 0.240 0.000 1.077 24 L CA 1.555 56.565 54.840 0.284 0.000 0.747 24 L CB -0.960 41.247 42.059 0.246 0.000 0.896 24 L HN 0.363 nan 8.230 nan 0.000 0.432 25 A N -0.046 122.870 122.820 0.159 0.000 1.883 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 25 A C 2.398 180.051 177.584 0.116 0.000 1.186 25 A CA 2.482 54.592 52.037 0.121 0.000 0.624 25 A CB -0.987 18.068 19.000 0.091 0.000 0.822 25 A HN 0.387 nan 8.150 nan 0.000 0.444 26 T N 0.305 114.924 114.554 0.109 0.000 2.708 26 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 26 T C 2.237 176.993 174.700 0.092 0.000 1.037 26 T CA 1.610 63.764 62.100 0.089 0.000 1.146 26 T CB -0.532 68.386 68.868 0.084 0.000 0.865 26 T HN 0.618 nan 8.240 nan 0.000 0.435 27 A N 1.463 124.348 122.820 0.109 0.000 1.948 27 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 27 A C 2.595 180.226 177.584 0.079 0.000 1.177 27 A CA 2.017 54.088 52.037 0.057 0.000 0.636 27 A CB -1.036 17.943 19.000 -0.035 0.000 0.815 27 A HN 0.531 nan 8.150 nan 0.000 0.449 28 A N -0.502 122.444 122.820 0.209 0.000 1.929 28 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 28 A C 2.102 179.716 177.584 0.050 0.000 1.176 28 A CA 1.601 53.742 52.037 0.174 0.000 0.628 28 A CB -0.335 18.768 19.000 0.171 0.000 0.816 28 A HN 0.548 nan 8.150 nan 0.000 0.444 29 K N -0.206 120.227 120.400 0.055 0.000 2.025 29 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 29 K C 1.798 178.412 176.600 0.022 0.000 1.049 29 K CA 1.342 57.648 56.287 0.033 0.000 0.933 29 K CB -0.386 32.138 32.500 0.041 0.000 0.714 29 K HN 0.429 nan 8.250 nan 0.000 0.438 30 L N 1.165 122.410 121.223 0.036 0.000 2.131 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 30 L C 2.595 179.489 176.870 0.039 0.000 1.092 30 L CA 1.121 55.993 54.840 0.054 0.000 0.759 30 L CB -0.339 41.774 42.059 0.089 0.000 0.903 30 L HN 0.202 nan 8.230 nan 0.000 0.435 31 K N 0.490 120.846 120.400 -0.074 0.000 2.025 31 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 31 K C 2.164 178.670 176.600 -0.155 0.000 1.049 31 K CA 1.398 57.492 56.287 -0.322 0.000 0.933 31 K CB -0.073 31.953 32.500 -0.790 0.000 0.714 31 K HN 0.239 nan 8.250 nan 0.000 0.438 32 A N 0.653 123.417 122.820 -0.093 0.000 1.929 32 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 32 A C 0.144 177.722 177.584 -0.009 0.000 1.176 32 A CA 1.286 53.297 52.037 -0.043 0.000 0.628 32 A CB -0.165 18.819 19.000 -0.026 0.000 0.816 32 A HN 0.429 nan 8.150 nan 0.000 0.444 33 N N -0.150 118.553 118.700 0.004 0.000 2.664 33 N HA 0.414 5.153 4.740 -0.000 0.000 0.257 33 N C -3.174 172.355 175.510 0.031 0.000 1.108 33 N CA -1.044 52.017 53.050 0.018 0.000 0.822 33 N CB 1.395 39.892 38.487 0.016 0.000 1.199 33 N HN 0.067 nan 8.380 nan 0.000 0.529 34 P HA 0.024 nan 4.420 nan 0.000 0.268 34 P C -0.674 176.652 177.300 0.043 0.000 1.208 34 P CA 0.054 63.188 63.100 0.057 0.000 0.777 34 P CB 0.604 32.342 31.700 0.064 0.000 0.875 35 Q N 2.195 122.022 119.800 0.045 0.000 3.300 35 Q HA 0.175 4.515 4.340 -0.000 0.000 0.271 35 Q C -1.937 174.083 176.000 0.034 0.000 0.926 35 Q CA -1.425 54.398 55.803 0.034 0.000 0.788 35 Q CB 1.002 29.759 28.738 0.031 0.000 1.385 35 Q HN 0.330 nan 8.270 nan 0.000 0.424 36 P HA -0.215 nan 4.420 nan 0.000 0.219 36 P C 0.456 177.772 177.300 0.026 0.000 1.145 36 P CA 1.426 64.546 63.100 0.033 0.000 0.813 36 P CB 0.380 32.097 31.700 0.029 0.000 0.771 37 E N -2.339 117.869 120.200 0.013 0.000 2.630 37 E HA 0.117 4.467 4.350 -0.000 0.000 0.218 37 E C 1.378 177.969 176.600 -0.014 0.000 0.977 37 E CA -0.322 56.075 56.400 -0.005 0.000 1.038 37 E CB -0.392 29.295 29.700 -0.021 0.000 1.051 37 E HN 0.155 nan 8.360 nan 0.000 0.487 38 L N 0.382 121.608 121.223 0.005 0.000 2.129 38 L HA -0.117 4.222 4.340 -0.000 0.000 0.212 38 L C 1.241 178.115 176.870 0.007 0.000 1.087 38 L CA 1.772 56.617 54.840 0.008 0.000 0.757 38 L CB -0.054 42.020 42.059 0.026 0.000 0.896 38 L HN 0.092 nan 8.230 nan 0.000 0.434 39 L N -1.005 120.226 121.223 0.012 0.000 3.154 39 L HA 0.141 4.481 4.340 -0.000 0.000 0.266 39 L C 1.627 178.502 176.870 0.009 0.000 1.300 39 L CA -0.216 54.637 54.840 0.021 0.000 1.028 39 L CB -0.050 42.032 42.059 0.039 0.000 1.412 39 L HN 0.137 nan 8.230 nan 0.000 0.564 40 K N 0.539 120.909 120.400 -0.050 0.000 2.071 40 K HA -0.230 4.090 4.320 -0.000 0.000 0.217 40 K C 0.745 177.344 176.600 -0.002 0.000 1.054 40 K CA 1.920 58.141 56.287 -0.109 0.000 0.937 40 K CB -0.053 32.252 32.500 -0.324 0.000 0.719 40 K HN 0.551 nan 8.250 nan 0.000 0.454 41 H N -0.512 118.580 119.070 0.036 0.000 2.472 41 H HA 0.191 4.747 4.556 -0.000 0.000 0.287 41 H C -0.682 174.667 175.328 0.035 0.000 1.112 41 H CA -0.811 55.258 56.048 0.034 0.000 1.021 41 H CB 0.592 30.373 29.762 0.031 0.000 1.635 41 H HN -0.094 nan 8.280 nan 0.000 0.559 42 K N 1.707 122.189 120.400 0.136 0.000 2.138 42 K HA 0.381 4.701 4.320 -0.000 0.000 0.263 42 K C -0.528 176.113 176.600 0.068 0.000 0.965 42 K CA -0.770 55.571 56.287 0.090 0.000 0.868 42 K CB 2.992 35.532 32.500 0.067 0.000 1.083 42 K HN -0.043 nan 8.250 nan 0.000 0.443 43 V N 4.770 124.717 119.914 0.055 0.000 2.378 43 V HA 0.450 4.570 4.120 -0.000 0.000 0.288 43 V C 0.010 176.120 176.094 0.026 0.000 1.016 43 V CA -0.787 61.537 62.300 0.040 0.000 0.840 43 V CB 1.166 33.017 31.823 0.047 0.000 0.994 43 V HN 0.578 nan 8.190 nan 0.000 0.431 44 I N 3.627 124.197 120.570 -0.001 0.000 2.441 44 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 44 I C 0.485 176.579 176.117 -0.039 0.000 0.994 44 I CA -0.696 60.590 61.300 -0.023 0.000 1.144 44 I CB 1.974 39.944 38.000 -0.050 0.000 1.314 44 I HN 0.643 nan 8.210 nan 0.000 0.445 45 A N 4.045 126.842 122.820 -0.038 0.000 2.289 45 A HA 0.457 4.777 4.320 -0.000 0.000 0.298 45 A C -0.004 177.507 177.584 -0.122 0.000 1.208 45 A CA -0.235 51.765 52.037 -0.062 0.000 0.845 45 A CB 0.701 19.689 19.000 -0.021 0.000 1.125 45 A HN 0.617 nan 8.150 nan 0.000 0.517 46 S N 2.027 117.635 115.700 -0.154 0.000 2.488 46 S HA 0.385 4.855 4.470 -0.000 0.000 0.310 46 S C -0.705 173.758 174.600 -0.230 0.000 1.093 46 S CA -0.457 57.675 58.200 -0.114 0.000 1.129 46 S CB -0.539 62.589 63.200 -0.120 0.000 0.989 46 S HN 0.712 nan 8.310 nan 0.000 0.479 47 C N 6.350 125.496 119.300 -0.257 0.000 2.225 47 C HA 0.540 5.000 4.460 -0.000 0.000 0.323 47 C C -0.682 174.124 174.990 -0.307 0.000 1.164 47 C CA -0.828 57.735 59.018 -0.757 0.000 1.565 47 C CB -1.583 25.786 27.740 -0.619 0.000 2.124 47 C HN 0.774 nan 8.230 nan 0.000 0.461 48 F N 2.960 122.601 119.950 -0.515 0.000 2.347 48 F HA 0.418 4.945 4.527 -0.000 0.000 0.366 48 F C 0.464 176.279 175.800 0.025 0.000 1.107 48 F CA -1.143 56.800 58.000 -0.094 0.000 1.058 48 F CB 0.536 39.507 39.000 -0.049 0.000 1.236 48 F HN 0.520 nan 8.300 nan 0.000 0.456 49 F N 0.459 120.543 119.950 0.223 0.000 2.765 49 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 49 F C 0.841 176.656 175.800 0.025 0.000 1.111 49 F CA 0.025 58.105 58.000 0.132 0.000 1.359 49 F CB -0.013 38.940 39.000 -0.079 0.000 1.097 49 F HN 0.364 nan 8.300 nan 0.000 0.577 50 E N 0.140 120.484 120.200 0.241 0.000 2.383 50 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 50 E C -0.715 176.010 176.600 0.209 0.000 0.918 50 E CA -1.102 55.392 56.400 0.157 0.000 0.764 50 E CB 1.978 31.733 29.700 0.092 0.000 1.252 50 E HN -0.038 nan 8.360 nan 0.000 0.449 51 A N 1.671 124.582 122.820 0.151 0.000 2.583 51 A HA 0.375 4.695 4.320 -0.000 0.000 0.231 51 A C -0.038 177.668 177.584 0.204 0.000 1.065 51 A CA 0.928 53.053 52.037 0.147 0.000 0.760 51 A CB 0.313 19.369 19.000 0.093 0.000 1.001 51 A HN 0.437 nan 8.150 nan 0.000 0.509 52 S N -0.245 115.554 115.700 0.165 0.000 2.606 52 S HA 0.511 4.981 4.470 -0.000 0.000 0.290 52 S C 0.139 174.773 174.600 0.057 0.000 1.103 52 S CA 0.139 58.446 58.200 0.177 0.000 0.870 52 S CB 0.814 64.241 63.200 0.379 0.000 1.077 52 S HN 0.897 nan 8.310 nan 0.000 0.448 53 T N 3.688 118.280 114.554 0.063 0.000 3.272 53 T HA 0.214 4.564 4.350 -0.000 0.000 0.247 53 T C 1.689 176.405 174.700 0.026 0.000 0.990 53 T CA 0.122 62.233 62.100 0.019 0.000 1.213 53 T CB -0.213 68.670 68.868 0.025 0.000 1.124 53 T HN 0.535 nan 8.240 nan 0.000 0.401 54 R N 1.237 121.776 120.500 0.066 0.000 2.062 54 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 54 R C 2.620 178.977 176.300 0.095 0.000 1.136 54 R CA 1.929 58.070 56.100 0.068 0.000 0.948 54 R CB -0.803 29.548 30.300 0.085 0.000 0.845 54 R HN 0.259 nan 8.270 nan 0.000 0.430 55 T N 0.455 115.125 114.554 0.193 0.000 2.708 55 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 55 T C 1.803 176.702 174.700 0.331 0.000 1.037 55 T CA 1.410 63.699 62.100 0.313 0.000 1.146 55 T CB -0.180 68.996 68.868 0.514 0.000 0.865 55 T HN 0.240 nan 8.240 nan 0.000 0.435 56 R N 0.442 120.998 120.500 0.093 0.000 2.092 56 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 56 R C 2.355 178.583 176.300 -0.119 0.000 1.119 56 R CA 0.920 56.823 56.100 -0.328 0.000 0.970 56 R CB -0.289 29.346 30.300 -1.109 0.000 0.864 56 R HN 0.366 nan 8.270 nan 0.000 0.440 57 L N 0.278 121.461 121.223 -0.066 0.000 2.072 57 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 57 L C 2.599 179.471 176.870 0.002 0.000 1.079 57 L CA 1.423 56.242 54.840 -0.035 0.000 0.752 57 L CB -0.420 41.618 42.059 -0.036 0.000 0.906 57 L HN 0.330 nan 8.230 nan 0.000 0.436 58 S N -0.511 115.189 115.700 0.001 0.000 2.387 58 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 58 S C 1.938 176.531 174.600 -0.012 0.000 1.026 58 S CA 0.616 58.787 58.200 -0.048 0.000 0.972 58 S CB -0.630 62.506 63.200 -0.107 0.000 0.814 58 S HN 0.184 nan 8.310 nan 0.000 0.477 59 F N 2.472 122.416 119.950 -0.010 0.000 2.075 59 F HA 0.073 4.599 4.527 -0.000 0.000 0.297 59 F C 2.685 178.453 175.800 -0.054 0.000 1.113 59 F CA 1.379 59.379 58.000 0.001 0.000 1.218 59 F CB -0.700 38.343 39.000 0.070 0.000 0.984 59 F HN 0.261 nan 8.300 nan 0.000 0.472 60 E N -1.057 119.228 120.200 0.142 0.000 2.153 60 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 60 E C 2.083 178.667 176.600 -0.027 0.000 0.988 60 E CA 1.707 58.094 56.400 -0.022 0.000 0.811 60 E CB -0.257 29.427 29.700 -0.027 0.000 0.746 60 E HN 0.339 nan 8.360 nan 0.000 0.466 61 T N 0.326 114.913 114.554 0.054 0.000 2.777 61 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 61 T C 2.098 176.823 174.700 0.042 0.000 1.040 61 T CA 1.152 63.301 62.100 0.083 0.000 1.141 61 T CB -0.103 68.776 68.868 0.019 0.000 0.868 61 T HN 0.044 nan 8.240 nan 0.000 0.444 62 S N 1.329 117.034 115.700 0.008 0.000 2.399 62 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 62 S C 2.059 176.671 174.600 0.021 0.000 1.022 62 S CA 1.113 59.315 58.200 0.003 0.000 0.983 62 S CB -0.347 62.854 63.200 0.002 0.000 0.803 62 S HN 0.448 nan 8.310 nan 0.000 0.480 63 M N 0.301 119.889 119.600 -0.020 0.000 2.175 63 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 63 M C 1.972 178.219 176.300 -0.089 0.000 1.063 63 M CA 1.166 56.418 55.300 -0.080 0.000 1.119 63 M CB -0.469 32.019 32.600 -0.188 0.000 1.377 63 M HN 0.287 nan 8.290 nan 0.000 0.415 64 H N 0.016 119.104 119.070 0.031 0.000 2.395 64 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 64 H C 2.146 177.485 175.328 0.019 0.000 1.070 64 H CA 1.022 57.082 56.048 0.020 0.000 1.356 64 H CB -0.182 29.585 29.762 0.009 0.000 1.401 64 H HN 0.227 nan 8.280 nan 0.000 0.524 65 R N 0.751 121.326 120.500 0.125 0.000 2.193 65 R HA -0.014 4.325 4.340 -0.000 0.000 0.229 65 R C 1.904 178.244 176.300 0.066 0.000 1.110 65 R CA 0.430 56.577 56.100 0.079 0.000 0.988 65 R CB -0.371 29.958 30.300 0.050 0.000 0.871 65 R HN 0.346 nan 8.270 nan 0.000 0.458 66 L N -0.750 120.509 121.223 0.060 0.000 2.640 66 L HA 0.237 4.576 4.340 -0.000 0.000 0.230 66 L C 0.962 177.860 176.870 0.046 0.000 1.123 66 L CA 0.357 55.227 54.840 0.049 0.000 0.900 66 L CB 0.262 42.349 42.059 0.047 0.000 1.146 66 L HN 0.310 nan 8.230 nan 0.000 0.484 67 G N 0.418 109.257 108.800 0.065 0.000 2.157 67 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.248 67 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.248 67 G C 0.347 175.293 174.900 0.077 0.000 0.979 67 G CA 0.091 45.233 45.100 0.070 0.000 0.650 67 G HN 0.482 nan 8.290 nan 0.000 0.529 68 A N -0.186 122.669 122.820 0.059 0.000 2.286 68 A HA 0.852 5.172 4.320 -0.000 0.000 0.286 68 A C 0.713 178.322 177.584 0.042 0.000 1.097 68 A CA 0.700 52.763 52.037 0.043 0.000 0.821 68 A CB 0.877 19.883 19.000 0.010 0.000 1.076 68 A HN 0.930 nan 8.150 nan 0.000 0.490 69 S N -0.891 114.838 115.700 0.049 0.000 2.687 69 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 69 S C -0.420 174.175 174.600 -0.009 0.000 1.170 69 S CA -0.492 57.747 58.200 0.066 0.000 1.008 69 S CB 1.408 64.654 63.200 0.076 0.000 1.026 69 S HN 0.621 nan 8.310 nan 0.000 0.541 70 V N 2.083 122.003 119.914 0.010 0.000 2.656 70 V HA 0.740 4.859 4.120 -0.000 0.000 0.307 70 V C -0.358 175.734 176.094 -0.003 0.000 1.051 70 V CA -0.722 61.555 62.300 -0.038 0.000 0.893 70 V CB 1.478 33.240 31.823 -0.102 0.000 0.999 70 V HN 0.775 nan 8.190 nan 0.000 0.426 71 V N 0.877 120.778 119.914 -0.023 0.000 3.130 71 V HA 1.163 5.283 4.120 -0.000 0.000 0.310 71 V C 0.057 176.119 176.094 -0.053 0.000 1.158 71 V CA 0.164 62.457 62.300 -0.011 0.000 1.029 71 V CB 1.491 33.323 31.823 0.014 0.000 1.057 71 V HN 1.690 nan 8.190 nan 0.000 0.436 72 G N 1.146 109.923 108.800 -0.038 0.000 2.302 72 G HA2 0.500 4.460 3.960 -0.000 0.000 0.264 72 G HA3 0.500 4.460 3.960 -0.000 0.000 0.264 72 G C -1.460 173.402 174.900 -0.064 0.000 1.335 72 G CA -0.052 44.941 45.100 -0.178 0.000 0.982 72 G HN 2.235 nan 8.290 nan 0.000 0.473 73 F N -1.683 118.228 119.950 -0.064 0.000 2.654 73 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 73 F C 0.597 176.354 175.800 -0.071 0.000 1.108 73 F CA -0.322 57.626 58.000 -0.086 0.000 0.957 73 F CB 1.672 40.593 39.000 -0.133 0.000 1.309 73 F HN 0.819 nan 8.300 nan 0.000 0.446 74 S N -1.506 114.271 115.700 0.128 0.000 2.559 74 S HA 0.351 4.821 4.470 -0.000 0.000 0.226 74 S C -0.755 173.936 174.600 0.153 0.000 1.000 74 S CA 0.051 58.295 58.200 0.074 0.000 0.948 74 S CB -0.187 62.988 63.200 -0.041 0.000 0.870 74 S HN 0.731 nan 8.310 nan 0.000 0.497 75 D N 1.108 121.622 120.400 0.190 0.000 2.977 75 D HA 0.356 4.996 4.640 -0.000 0.000 0.220 75 D C 0.082 176.399 176.300 0.029 0.000 1.267 75 D CA -0.302 53.763 54.000 0.109 0.000 0.884 75 D CB 1.967 42.800 40.800 0.054 0.000 1.667 75 D HN 0.008 nan 8.370 nan 0.000 0.536 76 S N 1.728 117.421 115.700 -0.011 0.000 2.743 76 S HA 0.329 4.798 4.470 -0.000 0.000 0.230 76 S C 1.211 175.746 174.600 -0.109 0.000 0.950 76 S CA 0.172 58.280 58.200 -0.153 0.000 0.976 76 S CB 0.384 63.639 63.200 0.092 0.000 0.779 76 S HN 0.443 nan 8.310 nan 0.000 0.487 77 A N 2.093 124.865 122.820 -0.078 0.000 2.115 77 A HA 0.214 4.534 4.320 -0.000 0.000 0.211 77 A C 1.915 179.454 177.584 -0.076 0.000 1.169 77 A CA 0.135 52.138 52.037 -0.056 0.000 0.787 77 A CB -0.107 18.878 19.000 -0.026 0.000 0.858 77 A HN 0.557 nan 8.150 nan 0.000 0.474 78 N N 0.395 119.031 118.700 -0.107 0.000 2.388 78 N HA -0.006 4.734 4.740 -0.000 0.000 0.176 78 N C 0.742 176.162 175.510 -0.150 0.000 1.062 78 N CA 1.035 54.026 53.050 -0.098 0.000 0.895 78 N CB -0.221 38.227 38.487 -0.065 0.000 1.018 78 N HN 0.571 nan 8.380 nan 0.000 0.456 79 T N -1.271 113.119 114.554 -0.273 0.000 2.860 79 T HA 0.193 4.543 4.350 -0.000 0.000 0.299 79 T C 1.180 175.774 174.700 -0.178 0.000 1.045 79 T CA -0.395 61.503 62.100 -0.336 0.000 1.071 79 T CB 1.193 69.641 68.868 -0.700 0.000 0.985 79 T HN -0.135 nan 8.240 nan 0.000 0.537 80 S N 0.737 116.362 115.700 -0.125 0.000 2.603 80 S HA 0.048 4.518 4.470 -0.000 0.000 0.229 80 S C 1.523 176.093 174.600 -0.050 0.000 0.972 80 S CA -0.139 58.022 58.200 -0.065 0.000 0.935 80 S CB -0.609 62.569 63.200 -0.036 0.000 0.769 80 S HN 0.653 nan 8.310 nan 0.000 0.536 81 L N 0.662 121.849 121.223 -0.059 0.000 2.270 81 L HA 0.190 4.530 4.340 -0.000 0.000 0.210 81 L C 1.931 178.796 176.870 -0.009 0.000 1.104 81 L CA 0.876 55.711 54.840 -0.009 0.000 0.804 81 L CB -0.293 41.806 42.059 0.067 0.000 0.937 81 L HN 0.383 nan 8.230 nan 0.000 0.450 82 G N -1.370 107.410 108.800 -0.033 0.000 2.742 82 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.204 82 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.204 82 G C 1.301 176.183 174.900 -0.029 0.000 1.126 82 G CA -0.210 44.876 45.100 -0.024 0.000 0.829 82 G HN -0.037 nan 8.290 nan 0.000 0.574 83 K N 0.543 120.919 120.400 -0.041 0.000 2.525 83 K HA 0.143 4.463 4.320 -0.000 0.000 0.192 83 K C 0.809 177.392 176.600 -0.027 0.000 1.029 83 K CA 0.467 56.733 56.287 -0.034 0.000 1.029 83 K CB 0.229 32.705 32.500 -0.040 0.000 0.814 83 K HN 0.317 nan 8.250 nan 0.000 0.503 84 K N -1.021 119.363 120.400 -0.027 0.000 2.603 84 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 84 K C -0.186 176.403 176.600 -0.019 0.000 1.213 84 K CA 0.166 56.440 56.287 -0.021 0.000 1.084 84 K CB 1.496 33.983 32.500 -0.022 0.000 0.981 84 K HN 0.110 nan 8.250 nan 0.000 0.577 85 G N 2.966 111.755 108.800 -0.018 0.000 2.515 85 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.208 85 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.208 85 G C -0.630 174.258 174.900 -0.020 0.000 0.737 85 G CA 0.432 45.523 45.100 -0.016 0.000 0.987 85 G HN 0.381 nan 8.290 nan 0.000 0.307 86 E N 1.082 121.271 120.200 -0.018 0.000 2.314 86 E HA 0.703 5.053 4.350 -0.000 0.000 0.272 86 E C 0.607 177.186 176.600 -0.035 0.000 0.884 86 E CA -0.381 56.003 56.400 -0.026 0.000 0.753 86 E CB 1.415 31.104 29.700 -0.018 0.000 1.213 86 E HN 0.638 nan 8.360 nan 0.000 0.432 87 T N 1.402 115.915 114.554 -0.067 0.000 2.910 87 T HA 0.132 4.482 4.350 -0.000 0.000 0.293 87 T C 1.140 175.761 174.700 -0.130 0.000 1.015 87 T CA -0.754 61.284 62.100 -0.104 0.000 1.094 87 T CB 1.059 69.841 68.868 -0.145 0.000 0.968 87 T HN 0.481 nan 8.240 nan 0.000 0.521 88 L N 2.483 123.612 121.223 -0.156 0.000 2.079 88 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 88 L C 2.685 179.402 176.870 -0.255 0.000 1.081 88 L CA 2.311 57.044 54.840 -0.178 0.000 0.752 88 L CB -1.554 40.341 42.059 -0.273 0.000 0.896 88 L HN 0.956 nan 8.230 nan 0.000 0.433 89 A N -0.750 121.795 122.820 -0.458 0.000 1.892 89 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 89 A C 2.041 179.277 177.584 -0.581 0.000 1.188 89 A CA 2.077 53.540 52.037 -0.956 0.000 0.631 89 A CB -0.874 17.190 19.000 -1.560 0.000 0.822 89 A HN 0.538 nan 8.150 nan 0.000 0.447 90 D N -0.793 119.398 120.400 -0.349 0.000 2.097 90 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 90 D C 2.022 178.261 176.300 -0.102 0.000 0.989 90 D CA 1.820 55.708 54.000 -0.187 0.000 0.827 90 D CB -0.781 39.944 40.800 -0.124 0.000 0.966 90 D HN 0.384 nan 8.370 nan 0.000 0.456 91 T N 1.265 115.785 114.554 -0.057 0.000 2.759 91 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 91 T C 1.885 176.616 174.700 0.052 0.000 1.042 91 T CA 0.562 62.688 62.100 0.044 0.000 1.140 91 T CB 0.071 69.033 68.868 0.157 0.000 0.864 91 T HN 0.113 nan 8.240 nan 0.000 0.455 92 I N 0.891 121.463 120.570 0.004 0.000 2.480 92 I HA 0.002 4.172 4.170 -0.000 0.000 0.251 92 I C 2.548 178.666 176.117 0.001 0.000 1.124 92 I CA 0.785 62.103 61.300 0.030 0.000 1.444 92 I CB -1.234 36.797 38.000 0.053 0.000 1.098 92 I HN 0.164 nan 8.210 nan 0.000 0.428 93 S N 1.404 117.088 115.700 -0.027 0.000 2.387 93 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 93 S C 2.124 176.674 174.600 -0.083 0.000 1.035 93 S CA 1.884 60.078 58.200 -0.010 0.000 1.014 93 S CB -0.457 62.728 63.200 -0.025 0.000 0.836 93 S HN 0.486 nan 8.310 nan 0.000 0.466 94 V N -0.132 119.700 119.914 -0.137 0.000 2.374 94 V HA 0.117 4.237 4.120 -0.000 0.000 0.241 94 V C 1.916 177.645 176.094 -0.608 0.000 1.034 94 V CA 0.833 62.951 62.300 -0.304 0.000 1.037 94 V CB -0.977 30.725 31.823 -0.202 0.000 0.682 94 V HN 0.408 nan 8.190 nan 0.000 0.463 95 I N 2.776 123.142 120.570 -0.340 0.000 2.335 95 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 95 I C 2.668 178.671 176.117 -0.189 0.000 1.129 95 I CA 2.093 63.248 61.300 -0.241 0.000 1.402 95 I CB -0.462 37.575 38.000 0.061 0.000 1.069 95 I HN 0.592 nan 8.210 nan 0.000 0.424 96 S N -0.658 114.962 115.700 -0.134 0.000 2.603 96 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 96 S C 1.696 176.251 174.600 -0.075 0.000 0.972 96 S CA 0.921 59.087 58.200 -0.056 0.000 0.935 96 S CB -0.740 62.456 63.200 -0.005 0.000 0.769 96 S HN 0.593 nan 8.310 nan 0.000 0.536 97 T N -2.562 111.872 114.554 -0.200 0.000 3.069 97 T HA 0.271 4.621 4.350 -0.000 0.000 0.252 97 T C 0.981 175.713 174.700 0.053 0.000 1.053 97 T CA -0.245 61.793 62.100 -0.103 0.000 0.964 97 T CB -0.339 68.450 68.868 -0.131 0.000 1.005 97 T HN 0.369 nan 8.240 nan 0.000 0.532 98 Y N 1.789 122.110 120.300 0.036 0.000 2.464 98 Y HA 0.460 5.010 4.550 -0.000 0.000 0.288 98 Y C 1.413 177.328 175.900 0.026 0.000 1.133 98 Y CA -0.915 57.204 58.100 0.031 0.000 1.223 98 Y CB -0.375 38.106 38.460 0.035 0.000 1.187 98 Y HN 0.295 nan 8.280 nan 0.000 0.539 99 V N -2.231 117.794 119.914 0.184 0.000 3.177 99 V HA 0.477 4.596 4.120 -0.000 0.000 0.319 99 V C 0.378 176.511 176.094 0.065 0.000 1.125 99 V CA -0.717 61.648 62.300 0.108 0.000 1.029 99 V CB 1.895 33.770 31.823 0.087 0.000 1.119 99 V HN 0.022 nan 8.190 nan 0.000 0.452 100 D N 0.793 121.222 120.400 0.048 0.000 2.354 100 D HA 0.477 5.117 4.640 -0.000 0.000 0.209 100 D C 0.558 176.866 176.300 0.013 0.000 1.015 100 D CA 1.407 55.427 54.000 0.033 0.000 0.867 100 D CB 1.175 41.999 40.800 0.041 0.000 0.933 100 D HN 0.977 nan 8.370 nan 0.000 0.520 101 A N 0.354 123.179 122.820 0.009 0.000 2.605 101 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 101 A C -1.572 176.002 177.584 -0.017 0.000 1.062 101 A CA -0.617 51.417 52.037 -0.006 0.000 0.682 101 A CB 1.201 20.192 19.000 -0.015 0.000 1.278 101 A HN 0.013 nan 8.150 nan 0.000 0.410 102 I N 1.911 122.469 120.570 -0.019 0.000 2.411 102 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 102 I C -0.858 175.203 176.117 -0.094 0.000 1.012 102 I CA -0.864 60.413 61.300 -0.038 0.000 1.119 102 I CB 1.850 39.853 38.000 0.005 0.000 1.261 102 I HN 0.333 nan 8.210 nan 0.000 0.448 103 V N 7.373 127.184 119.914 -0.173 0.000 2.370 103 V HA 0.485 4.605 4.120 -0.000 0.000 0.279 103 V C -0.015 175.944 176.094 -0.225 0.000 1.029 103 V CA -0.360 61.764 62.300 -0.294 0.000 0.870 103 V CB 1.562 33.034 31.823 -0.585 0.000 0.984 103 V HN 0.718 nan 8.190 nan 0.000 0.451 104 M N 5.832 125.291 119.600 -0.236 0.000 2.501 104 M HA 0.670 5.150 4.480 -0.000 0.000 0.293 104 M C -1.132 174.945 176.300 -0.373 0.000 1.192 104 M CA -0.765 54.392 55.300 -0.239 0.000 0.886 104 M CB 2.509 35.111 32.600 0.004 0.000 1.710 104 M HN 0.669 nan 8.290 nan 0.000 0.457 105 R N 3.233 123.432 120.500 -0.502 0.000 2.513 105 R HA 0.473 4.813 4.340 -0.000 0.000 0.301 105 R C -1.970 174.332 176.300 0.004 0.000 0.968 105 R CA -0.450 55.409 56.100 -0.402 0.000 0.872 105 R CB 1.290 31.127 30.300 -0.772 0.000 1.177 105 R HN 0.888 nan 8.270 nan 0.000 0.444 106 H N 4.941 123.966 119.070 -0.076 0.000 2.821 106 H HA 0.343 4.899 4.556 -0.000 0.000 0.373 106 H C -2.168 173.139 175.328 -0.036 0.000 1.165 106 H CA -2.195 53.823 56.048 -0.050 0.000 1.154 106 H CB 2.916 32.545 29.762 -0.223 0.000 1.765 106 H HN 0.435 nan 8.280 nan 0.000 0.549 107 P HA -0.037 nan 4.420 nan 0.000 0.225 107 P C -0.265 177.120 177.300 0.142 0.000 1.156 107 P CA 0.660 63.772 63.100 0.020 0.000 0.787 107 P CB 1.031 32.685 31.700 -0.077 0.000 0.802 108 Q N 0.790 120.813 119.800 0.372 0.000 2.245 108 Q HA 0.176 4.515 4.340 -0.000 0.000 0.256 108 Q C 0.168 176.200 176.000 0.053 0.000 0.942 108 Q CA -0.478 55.425 55.803 0.167 0.000 0.896 108 Q CB 0.939 29.742 28.738 0.107 0.000 1.272 108 Q HN 0.127 nan 8.270 nan 0.000 0.442 109 E N 0.891 121.107 120.200 0.027 0.000 2.360 109 E HA 0.283 4.633 4.350 -0.000 0.000 0.269 109 E C 0.513 177.082 176.600 -0.053 0.000 1.022 109 E CA 0.486 56.887 56.400 0.003 0.000 0.887 109 E CB 0.647 30.363 29.700 0.026 0.000 0.990 109 E HN 0.865 nan 8.360 nan 0.000 0.426 110 G N 2.018 110.777 108.800 -0.068 0.000 2.213 110 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.236 110 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.236 110 G C 1.096 175.910 174.900 -0.144 0.000 0.991 110 G CA 0.649 45.693 45.100 -0.095 0.000 0.629 110 G HN 0.730 nan 8.290 nan 0.000 0.517 111 A N 0.853 123.540 122.820 -0.221 0.000 1.884 111 A HA 0.172 4.491 4.320 -0.000 0.000 0.219 111 A C 2.914 180.371 177.584 -0.212 0.000 1.197 111 A CA 3.638 55.465 52.037 -0.350 0.000 0.637 111 A CB -1.151 17.501 19.000 -0.579 0.000 0.827 111 A HN 1.954 nan 8.150 nan 0.000 0.450 112 A N -0.554 122.179 122.820 -0.145 0.000 1.883 112 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 112 A C 2.186 179.698 177.584 -0.120 0.000 1.186 112 A CA 2.415 54.388 52.037 -0.107 0.000 0.624 112 A CB -0.505 18.452 19.000 -0.071 0.000 0.822 112 A HN 0.540 nan 8.150 nan 0.000 0.444 113 R N -0.277 120.157 120.500 -0.111 0.000 2.082 113 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 113 R C 2.081 178.310 176.300 -0.119 0.000 1.136 113 R CA 1.767 57.796 56.100 -0.117 0.000 0.935 113 R CB -0.888 29.357 30.300 -0.093 0.000 0.842 113 R HN 0.410 nan 8.270 nan 0.000 0.430 114 L N 0.572 121.743 121.223 -0.085 0.000 2.021 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 114 L C 2.064 178.972 176.870 0.065 0.000 1.074 114 L CA 2.605 57.441 54.840 -0.008 0.000 0.760 114 L CB -1.634 40.411 42.059 -0.023 0.000 0.889 114 L HN 0.415 nan 8.230 nan 0.000 0.433 115 A N -0.354 122.461 122.820 -0.008 0.000 1.917 115 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 115 A C 2.272 179.829 177.584 -0.044 0.000 1.182 115 A CA 2.973 55.023 52.037 0.022 0.000 0.633 115 A CB -1.290 17.684 19.000 -0.042 0.000 0.819 115 A HN 0.703 nan 8.150 nan 0.000 0.448 116 T N -1.758 112.660 114.554 -0.227 0.000 2.929 116 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 116 T C 1.209 175.744 174.700 -0.275 0.000 1.085 116 T CA 1.545 63.383 62.100 -0.438 0.000 1.125 116 T CB -0.465 67.956 68.868 -0.746 0.000 0.874 116 T HN 0.677 nan 8.240 nan 0.000 0.494 117 E N -0.208 119.819 120.200 -0.288 0.000 2.502 117 E HA 0.170 4.520 4.350 -0.000 0.000 0.194 117 E C 0.027 176.111 176.600 -0.860 0.000 1.062 117 E CA 0.197 56.278 56.400 -0.533 0.000 0.867 117 E CB -0.004 29.312 29.700 -0.641 0.000 0.888 117 E HN 0.634 nan 8.360 nan 0.000 0.510 118 F N -0.529 119.378 119.950 -0.073 0.000 2.899 118 F HA 0.094 4.621 4.527 -0.000 0.000 0.337 118 F C 0.524 176.300 175.800 -0.040 0.000 1.129 118 F CA -0.400 57.568 58.000 -0.053 0.000 1.128 118 F CB 1.065 40.031 39.000 -0.057 0.000 1.154 118 F HN -0.159 nan 8.300 nan 0.000 0.531 119 S N 0.008 115.756 115.700 0.080 0.000 2.222 119 S HA 0.486 4.956 4.470 -0.000 0.000 0.173 119 S C 0.623 175.259 174.600 0.061 0.000 1.466 119 S CA -0.486 57.756 58.200 0.071 0.000 1.184 119 S CB 0.078 63.323 63.200 0.076 0.000 1.168 119 S HN 0.294 nan 8.310 nan 0.000 0.475 120 G N 3.107 111.929 108.800 0.036 0.000 2.578 120 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.287 120 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.287 120 G C 0.799 175.713 174.900 0.023 0.000 0.568 120 G CA 0.492 45.606 45.100 0.023 0.000 1.150 120 G HN 1.454 nan 8.290 nan 0.000 0.251 121 N N -1.828 116.887 118.700 0.024 0.000 2.717 121 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 121 N C 0.009 175.500 175.510 -0.032 0.000 1.099 121 N CA 1.473 54.510 53.050 -0.021 0.000 0.843 121 N CB -1.687 36.778 38.487 -0.037 0.000 1.155 121 N HN 0.580 nan 8.380 nan 0.000 0.580 122 V N 1.700 121.630 119.914 0.026 0.000 2.389 122 V HA 0.354 4.474 4.120 -0.000 0.000 0.264 122 V C -1.654 174.485 176.094 0.075 0.000 1.049 122 V CA -1.359 60.955 62.300 0.024 0.000 0.932 122 V CB 0.877 32.722 31.823 0.038 0.000 1.011 122 V HN 0.178 nan 8.190 nan 0.000 0.475 123 P HA 0.123 nan 4.420 nan 0.000 0.268 123 P C -0.590 176.807 177.300 0.163 0.000 1.204 123 P CA 0.121 63.225 63.100 0.006 0.000 0.768 123 P CB 1.250 32.867 31.700 -0.138 0.000 0.842 124 V N 4.963 125.108 119.914 0.387 0.000 2.483 124 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 124 V C 0.479 176.638 176.094 0.109 0.000 1.035 124 V CA -0.624 61.763 62.300 0.145 0.000 0.896 124 V CB 1.372 33.198 31.823 0.005 0.000 0.986 124 V HN 0.363 nan 8.190 nan 0.000 0.447 125 L N 3.961 125.196 121.223 0.021 0.000 2.319 125 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 125 L C -0.171 176.695 176.870 -0.006 0.000 1.005 125 L CA -0.652 54.207 54.840 0.031 0.000 0.828 125 L CB 1.695 43.761 42.059 0.011 0.000 1.227 125 L HN 0.575 nan 8.230 nan 0.000 0.415 126 N N 2.414 121.137 118.700 0.038 0.000 2.431 126 N HA 0.194 4.934 4.740 -0.000 0.000 0.265 126 N C 0.375 175.905 175.510 0.033 0.000 1.184 126 N CA 0.089 53.143 53.050 0.006 0.000 0.943 126 N CB 1.645 40.145 38.487 0.022 0.000 1.080 126 N HN 0.726 nan 8.380 nan 0.000 0.477 127 A N 2.543 125.311 122.820 -0.085 0.000 2.460 127 A HA 0.533 4.853 4.320 -0.000 0.000 0.258 127 A C 0.626 177.997 177.584 -0.356 0.000 1.300 127 A CA 0.233 52.220 52.037 -0.083 0.000 0.913 127 A CB -0.763 18.111 19.000 -0.211 0.000 1.031 127 A HN 0.931 nan 8.150 nan 0.000 0.512 128 G N 0.903 109.523 108.800 -0.300 0.000 3.239 128 G HA2 0.288 4.248 3.960 -0.000 0.000 0.666 128 G HA3 0.288 4.248 3.960 -0.000 0.000 0.666 128 G C -1.383 173.442 174.900 -0.126 0.000 1.313 128 G CA -0.262 44.650 45.100 -0.314 0.000 1.001 128 G HN 0.559 nan 8.290 nan 0.000 0.573 129 D N 1.895 122.269 120.400 -0.043 0.000 2.408 129 D HA 0.584 5.223 4.640 -0.000 0.000 0.261 129 D C 1.150 177.476 176.300 0.043 0.000 1.190 129 D CA 0.574 54.574 54.000 0.000 0.000 0.910 129 D CB 0.626 41.413 40.800 -0.021 0.000 1.097 129 D HN 1.937 nan 8.370 nan 0.000 0.522 130 G N 2.694 111.531 108.800 0.062 0.000 2.566 130 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 130 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 130 G C 0.366 175.333 174.900 0.112 0.000 1.225 130 G CA 0.354 45.505 45.100 0.086 0.000 0.966 130 G HN 1.240 nan 8.290 nan 0.000 0.560 131 S N 0.786 116.585 115.700 0.165 0.000 2.945 131 S HA 0.491 4.961 4.470 -0.000 0.000 0.227 131 S C 0.586 175.348 174.600 0.269 0.000 1.353 131 S CA 0.691 59.031 58.200 0.233 0.000 1.236 131 S CB 0.535 63.982 63.200 0.410 0.000 1.069 131 S HN 0.975 nan 8.310 nan 0.000 0.509 132 N N 1.266 120.096 118.700 0.216 0.000 3.251 132 N HA 0.188 4.928 4.740 -0.000 0.000 0.227 132 N C -0.434 175.247 175.510 0.284 0.000 1.084 132 N CA 0.432 53.634 53.050 0.254 0.000 1.167 132 N CB 0.495 39.053 38.487 0.117 0.000 1.548 132 N HN 0.340 nan 8.380 nan 0.000 0.592 133 Q N -0.407 119.496 119.800 0.172 0.000 2.413 133 Q HA 0.262 4.601 4.340 -0.000 0.000 0.276 133 Q C -1.386 174.726 176.000 0.187 0.000 1.099 133 Q CA -0.456 55.452 55.803 0.175 0.000 0.814 133 Q CB 1.997 30.810 28.738 0.125 0.000 1.379 133 Q HN 0.524 nan 8.270 nan 0.000 0.436 134 H N 1.856 120.988 119.070 0.103 0.000 2.562 134 H HA 0.254 4.810 4.556 -0.000 0.000 0.230 134 H C -2.208 173.190 175.328 0.116 0.000 1.415 134 H CA -2.035 54.078 56.048 0.110 0.000 1.454 134 H CB 0.726 30.554 29.762 0.110 0.000 1.716 134 H HN 0.229 nan 8.280 nan 0.000 0.538 135 P HA -0.188 nan 4.420 nan 0.000 0.215 135 P C 1.698 179.120 177.300 0.202 0.000 1.163 135 P CA 2.674 65.903 63.100 0.214 0.000 0.894 135 P CB 0.083 31.893 31.700 0.185 0.000 0.791 136 T N -3.330 111.381 114.554 0.262 0.000 2.995 136 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 136 T C 1.996 176.728 174.700 0.054 0.000 1.091 136 T CA 1.096 63.291 62.100 0.158 0.000 1.128 136 T CB -0.789 68.170 68.868 0.152 0.000 0.891 136 T HN -0.006 nan 8.240 nan 0.000 0.492 137 Q N 1.475 121.259 119.800 -0.027 0.000 2.079 137 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 137 Q C 2.296 178.265 176.000 -0.051 0.000 0.974 137 Q CA 2.201 57.844 55.803 -0.267 0.000 0.840 137 Q CB -1.117 27.027 28.738 -0.990 0.000 0.898 137 Q HN 0.540 nan 8.270 nan 0.000 0.430 138 T N 1.124 115.684 114.554 0.009 0.000 2.708 138 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 138 T C 1.698 176.459 174.700 0.102 0.000 1.037 138 T CA 1.446 63.584 62.100 0.063 0.000 1.146 138 T CB -0.315 68.605 68.868 0.086 0.000 0.865 138 T HN 0.243 nan 8.240 nan 0.000 0.435 139 L N 0.774 122.062 121.223 0.108 0.000 2.042 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 139 L C 2.521 179.486 176.870 0.157 0.000 1.076 139 L CA 1.221 56.141 54.840 0.133 0.000 0.749 139 L CB -0.660 41.463 42.059 0.107 0.000 0.893 139 L HN 0.284 nan 8.230 nan 0.000 0.432 140 L N -0.439 120.848 121.223 0.107 0.000 2.046 140 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 140 L C 2.126 179.133 176.870 0.227 0.000 1.077 140 L CA 1.630 56.552 54.840 0.136 0.000 0.747 140 L CB -0.369 41.723 42.059 0.055 0.000 0.896 140 L HN 0.294 nan 8.230 nan 0.000 0.432 141 D N 0.283 120.794 120.400 0.185 0.000 2.117 141 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 141 D C 2.393 178.795 176.300 0.170 0.000 0.982 141 D CA 1.448 55.571 54.000 0.204 0.000 0.828 141 D CB -0.225 40.678 40.800 0.170 0.000 0.967 141 D HN 0.402 nan 8.370 nan 0.000 0.464 142 L N -0.239 121.072 121.223 0.146 0.000 2.046 142 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 142 L C 2.395 179.327 176.870 0.104 0.000 1.077 142 L CA 0.697 55.590 54.840 0.088 0.000 0.747 142 L CB -0.406 41.719 42.059 0.110 0.000 0.896 142 L HN -0.049 nan 8.230 nan 0.000 0.432 143 F N 0.985 120.977 119.950 0.070 0.000 2.069 143 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 143 F C 2.559 178.416 175.800 0.095 0.000 1.113 143 F CA 2.276 60.326 58.000 0.083 0.000 1.214 143 F CB -0.472 38.601 39.000 0.121 0.000 0.978 143 F HN -0.045 nan 8.300 nan 0.000 0.474 144 T N 1.415 116.153 114.554 0.306 0.000 2.684 144 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 144 T C 2.135 176.872 174.700 0.062 0.000 1.036 144 T CA 2.026 64.278 62.100 0.253 0.000 1.148 144 T CB -0.567 68.514 68.868 0.355 0.000 0.863 144 T HN 0.282 nan 8.240 nan 0.000 0.436 145 I N 0.913 121.504 120.570 0.035 0.000 2.226 145 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 145 I C 2.884 178.923 176.117 -0.129 0.000 1.100 145 I CA 1.399 62.672 61.300 -0.046 0.000 1.374 145 I CB -0.412 37.563 38.000 -0.041 0.000 1.057 145 I HN 0.311 nan 8.210 nan 0.000 0.413 146 Q N 0.961 120.660 119.800 -0.168 0.000 2.119 146 Q HA -0.257 4.083 4.340 -0.000 0.000 0.201 146 Q C 2.131 177.989 176.000 -0.238 0.000 0.972 146 Q CA 1.539 57.213 55.803 -0.216 0.000 0.847 146 Q CB -0.001 28.594 28.738 -0.239 0.000 0.903 146 Q HN 0.491 nan 8.270 nan 0.000 0.433 147 E N -0.392 119.638 120.200 -0.285 0.000 2.051 147 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 147 E C 1.805 178.294 176.600 -0.185 0.000 0.991 147 E CA 1.859 58.108 56.400 -0.251 0.000 0.799 147 E CB 0.013 29.586 29.700 -0.211 0.000 0.748 147 E HN 0.550 nan 8.360 nan 0.000 0.449 148 T N -2.034 112.388 114.554 -0.219 0.000 3.054 148 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 148 T C 1.609 176.165 174.700 -0.241 0.000 1.092 148 T CA 0.285 62.192 62.100 -0.321 0.000 1.121 148 T CB 0.296 68.834 68.868 -0.550 0.000 0.912 148 T HN 0.016 nan 8.240 nan 0.000 0.489 149 Q N 0.370 120.059 119.800 -0.185 0.000 2.350 149 Q HA 0.335 4.675 4.340 -0.000 0.000 0.225 149 Q C 1.836 177.760 176.000 -0.127 0.000 0.878 149 Q CA 0.773 56.489 55.803 -0.145 0.000 0.935 149 Q CB 0.586 29.249 28.738 -0.125 0.000 1.099 149 Q HN 0.726 nan 8.270 nan 0.000 0.527 150 G N 2.411 111.129 108.800 -0.138 0.000 2.179 150 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 150 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 150 G C 0.236 175.066 174.900 -0.117 0.000 0.977 150 G CA 0.636 45.664 45.100 -0.119 0.000 0.641 150 G HN 0.429 nan 8.290 nan 0.000 0.533 151 R N -2.149 118.268 120.500 -0.138 0.000 2.780 151 R HA 0.646 4.986 4.340 -0.000 0.000 0.280 151 R C -0.404 175.766 176.300 -0.217 0.000 1.016 151 R CA -0.934 55.076 56.100 -0.150 0.000 0.854 151 R CB 0.059 30.295 30.300 -0.107 0.000 1.293 151 R HN 0.230 nan 8.270 nan 0.000 0.483 152 L N 0.274 121.312 121.223 -0.309 0.000 3.069 152 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 152 L C -0.534 176.103 176.870 -0.388 0.000 1.201 152 L CA -0.297 54.233 54.840 -0.517 0.000 1.015 152 L CB 0.313 41.697 42.059 -1.125 0.000 1.371 152 L HN 0.659 nan 8.230 nan 0.000 0.574 153 D N -1.651 118.645 120.400 -0.174 0.000 2.419 153 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 153 D C -0.550 175.710 176.300 -0.067 0.000 1.014 153 D CA -0.654 53.315 54.000 -0.051 0.000 0.919 153 D CB 1.223 42.043 40.800 0.033 0.000 1.366 153 D HN -0.120 nan 8.370 nan 0.000 0.490 154 N N 0.148 118.809 118.700 -0.066 0.000 2.688 154 N HA -0.163 4.577 4.740 -0.000 0.000 0.258 154 N C -0.850 174.622 175.510 -0.063 0.000 1.016 154 N CA 0.603 53.610 53.050 -0.072 0.000 0.747 154 N CB -1.062 37.408 38.487 -0.029 0.000 0.895 154 N HN 0.509 nan 8.380 nan 0.000 0.543 155 L N 0.263 121.409 121.223 -0.130 0.000 2.323 155 L HA 0.438 4.778 4.340 -0.000 0.000 0.265 155 L C 0.042 176.817 176.870 -0.158 0.000 1.012 155 L CA -0.855 53.941 54.840 -0.073 0.000 0.820 155 L CB 1.565 43.557 42.059 -0.111 0.000 1.334 155 L HN 0.108 nan 8.230 nan 0.000 0.427 156 H N 0.697 119.699 119.070 -0.112 0.000 2.581 156 H HA 0.495 5.050 4.556 -0.000 0.000 0.308 156 H C -0.938 174.377 175.328 -0.022 0.000 1.040 156 H CA -0.333 55.682 56.048 -0.054 0.000 1.231 156 H CB 1.339 31.166 29.762 0.107 0.000 1.396 156 H HN 0.090 nan 8.280 nan 0.000 0.467 157 V N 2.618 122.500 119.914 -0.054 0.000 2.409 157 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 157 V C 0.086 176.298 176.094 0.197 0.000 1.020 157 V CA -0.908 61.423 62.300 0.051 0.000 0.848 157 V CB 1.481 33.292 31.823 -0.019 0.000 0.990 157 V HN 0.897 nan 8.190 nan 0.000 0.430 158 A N 6.353 129.318 122.820 0.241 0.000 2.317 158 A HA 0.931 5.251 4.320 -0.000 0.000 0.327 158 A C -0.484 177.252 177.584 0.254 0.000 1.178 158 A CA -0.597 51.595 52.037 0.258 0.000 0.817 158 A CB 0.988 20.078 19.000 0.150 0.000 1.189 158 A HN 0.824 nan 8.150 nan 0.000 0.489 159 M N 3.116 122.894 119.600 0.295 0.000 2.134 159 M HA 0.401 4.881 4.480 -0.000 0.000 0.310 159 M C -1.129 175.291 176.300 0.201 0.000 0.966 159 M CA -0.452 55.033 55.300 0.308 0.000 0.922 159 M CB 1.827 34.652 32.600 0.376 0.000 1.537 159 M HN 0.391 nan 8.290 nan 0.000 0.424 160 V N 2.091 122.062 119.914 0.096 0.000 2.769 160 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 160 V C 0.592 176.700 176.094 0.023 0.000 1.058 160 V CA -0.077 62.203 62.300 -0.033 0.000 0.952 160 V CB 1.459 33.221 31.823 -0.101 0.000 1.019 160 V HN 1.100 nan 8.190 nan 0.000 0.445 161 G N 2.731 111.576 108.800 0.075 0.000 2.512 161 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.210 161 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.210 161 G C -0.491 174.505 174.900 0.159 0.000 1.295 161 G CA -0.059 45.157 45.100 0.194 0.000 0.934 161 G HN 0.910 nan 8.290 nan 0.000 0.554 162 D N 0.977 121.465 120.400 0.148 0.000 2.356 162 D HA 0.258 4.898 4.640 -0.000 0.000 0.272 162 D C 1.618 177.963 176.300 0.076 0.000 1.337 162 D CA 0.205 54.288 54.000 0.138 0.000 0.970 162 D CB 0.039 40.947 40.800 0.179 0.000 1.092 162 D HN 0.452 nan 8.370 nan 0.000 0.516 163 L N 3.536 124.771 121.223 0.020 0.000 2.590 163 L HA 0.111 4.450 4.340 -0.000 0.000 0.227 163 L C 2.316 179.150 176.870 -0.059 0.000 1.099 163 L CA -0.120 54.686 54.840 -0.056 0.000 0.872 163 L CB 0.011 41.987 42.059 -0.138 0.000 1.088 163 L HN 0.318 nan 8.230 nan 0.000 0.479 164 K N 0.517 120.854 120.400 -0.105 0.000 2.062 164 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 164 K C 1.481 177.920 176.600 -0.268 0.000 1.051 164 K CA 1.631 57.761 56.287 -0.262 0.000 0.941 164 K CB 0.049 32.250 32.500 -0.498 0.000 0.719 164 K HN 0.186 nan 8.250 nan 0.000 0.440 165 Y N -0.218 120.125 120.300 0.073 0.000 2.449 165 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 165 Y C 0.941 176.794 175.900 -0.078 0.000 1.140 165 Y CA -0.134 57.995 58.100 0.049 0.000 1.272 165 Y CB 0.588 39.082 38.460 0.056 0.000 1.114 165 Y HN 0.019 nan 8.280 nan 0.000 0.525 166 G N 1.882 110.634 108.800 -0.081 0.000 2.494 166 G HA2 0.102 4.062 3.960 -0.000 0.000 0.297 166 G HA3 0.102 4.062 3.960 -0.000 0.000 0.297 166 G C 1.023 175.632 174.900 -0.485 0.000 0.971 166 G CA -0.528 44.478 45.100 -0.157 0.000 1.378 166 G HN 0.522 nan 8.290 nan 0.000 0.456 167 R N 1.133 121.502 120.500 -0.217 0.000 2.241 167 R HA -0.121 4.219 4.340 -0.000 0.000 0.224 167 R C 1.921 178.222 176.300 0.002 0.000 1.101 167 R CA 1.650 57.677 56.100 -0.122 0.000 0.995 167 R CB -0.686 29.677 30.300 0.104 0.000 0.870 167 R HN 0.486 nan 8.270 nan 0.000 0.463 168 T N -0.336 114.240 114.554 0.037 0.000 2.809 168 T HA -0.050 4.299 4.350 -0.000 0.000 0.260 168 T C 2.152 176.862 174.700 0.015 0.000 1.039 168 T CA 1.004 63.160 62.100 0.093 0.000 1.141 168 T CB -0.515 68.470 68.868 0.195 0.000 0.869 168 T HN 0.204 nan 8.240 nan 0.000 0.437 169 V N -0.271 119.623 119.914 -0.034 0.000 2.667 169 V HA -0.067 4.053 4.120 -0.000 0.000 0.252 169 V C 2.319 178.384 176.094 -0.049 0.000 1.065 169 V CA 1.387 63.635 62.300 -0.086 0.000 1.083 169 V CB -1.526 30.269 31.823 -0.048 0.000 0.692 169 V HN 0.592 nan 8.190 nan 0.000 0.468 170 H N 1.000 120.027 119.070 -0.071 0.000 2.270 170 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 170 H C 2.726 178.031 175.328 -0.038 0.000 1.077 170 H CA 1.545 57.541 56.048 -0.086 0.000 1.294 170 H CB -0.097 29.673 29.762 0.013 0.000 1.371 170 H HN 0.449 nan 8.280 nan 0.000 0.491 171 S N 0.844 116.635 115.700 0.152 0.000 2.353 171 S HA -0.155 4.314 4.470 -0.000 0.000 0.222 171 S C 2.165 176.800 174.600 0.057 0.000 1.035 171 S CA 1.103 59.369 58.200 0.111 0.000 1.025 171 S CB -0.403 62.874 63.200 0.129 0.000 0.902 171 S HN 0.156 nan 8.310 nan 0.000 0.440 172 L N 1.737 122.962 121.223 0.004 0.000 2.043 172 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 172 L C 2.303 179.172 176.870 -0.001 0.000 1.075 172 L CA 1.942 56.762 54.840 -0.032 0.000 0.752 172 L CB -1.377 40.557 42.059 -0.208 0.000 0.891 172 L HN 0.262 nan 8.230 nan 0.000 0.432 173 T N -0.840 113.671 114.554 -0.072 0.000 2.708 173 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 173 T C 1.783 176.431 174.700 -0.087 0.000 1.037 173 T CA 1.771 63.761 62.100 -0.183 0.000 1.146 173 T CB -0.228 68.420 68.868 -0.366 0.000 0.865 173 T HN 0.495 nan 8.240 nan 0.000 0.435 174 Q N 0.598 120.375 119.800 -0.038 0.000 2.170 174 Q HA -0.010 4.329 4.340 -0.000 0.000 0.203 174 Q C 2.640 178.684 176.000 0.073 0.000 0.976 174 Q CA 1.323 57.132 55.803 0.011 0.000 0.858 174 Q CB -0.286 28.472 28.738 0.033 0.000 0.907 174 Q HN 0.556 nan 8.270 nan 0.000 0.433 175 A N 0.804 123.691 122.820 0.111 0.000 1.897 175 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 175 A C 2.022 179.796 177.584 0.317 0.000 1.181 175 A CA 0.751 52.896 52.037 0.179 0.000 0.620 175 A CB -0.482 18.632 19.000 0.189 0.000 0.821 175 A HN 0.265 nan 8.150 nan 0.000 0.443 176 L N -0.598 120.824 121.223 0.331 0.000 2.201 176 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 176 L C 2.804 179.946 176.870 0.453 0.000 1.105 176 L CA 0.755 55.862 54.840 0.444 0.000 0.775 176 L CB -0.344 41.972 42.059 0.428 0.000 0.913 176 L HN 0.435 nan 8.230 nan 0.000 0.440 177 A N -0.330 122.695 122.820 0.341 0.000 2.209 177 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 177 A C 2.076 179.741 177.584 0.135 0.000 1.158 177 A CA 0.953 53.141 52.037 0.252 0.000 0.742 177 A CB -0.235 18.848 19.000 0.138 0.000 0.790 177 A HN 0.325 nan 8.150 nan 0.000 0.472 178 K N -1.406 119.041 120.400 0.078 0.000 2.444 178 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 178 K C -0.747 175.663 176.600 -0.317 0.000 1.024 178 K CA 0.024 56.222 56.287 -0.148 0.000 1.077 178 K CB 0.134 32.464 32.500 -0.282 0.000 0.833 178 K HN 0.468 nan 8.250 nan 0.000 0.517 179 F N 0.935 120.914 119.950 0.048 0.000 2.509 179 F HA 0.214 4.741 4.527 -0.000 0.000 0.334 179 F C 0.665 176.472 175.800 0.012 0.000 1.060 179 F CA -1.171 56.843 58.000 0.025 0.000 0.997 179 F CB 0.789 39.799 39.000 0.016 0.000 1.271 179 F HN -0.178 nan 8.300 nan 0.000 0.488 180 D N 0.166 120.685 120.400 0.199 0.000 2.304 180 D HA 0.268 4.908 4.640 -0.000 0.000 0.247 180 D C 0.804 177.129 176.300 0.041 0.000 1.089 180 D CA 0.610 54.664 54.000 0.090 0.000 0.910 180 D CB 1.255 42.093 40.800 0.064 0.000 1.199 180 D HN 0.818 nan 8.370 nan 0.000 0.426 181 G N 2.211 111.013 108.800 0.003 0.000 2.379 181 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.297 181 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.297 181 G C 0.269 175.087 174.900 -0.137 0.000 1.004 181 G CA 0.015 45.083 45.100 -0.054 0.000 0.921 181 G HN 0.473 nan 8.290 nan 0.000 0.511 182 N N -0.240 118.362 118.700 -0.164 0.000 2.530 182 N HA 0.444 5.184 4.740 -0.000 0.000 0.277 182 N C 0.363 175.531 175.510 -0.571 0.000 1.168 182 N CA -0.170 52.654 53.050 -0.377 0.000 0.979 182 N CB 1.089 39.337 38.487 -0.399 0.000 1.141 182 N HN 0.527 nan 8.380 nan 0.000 0.459 183 R N 1.703 121.730 120.500 -0.788 0.000 2.534 183 R HA 0.401 4.741 4.340 -0.000 0.000 0.301 183 R C -1.259 174.441 176.300 -0.999 0.000 0.961 183 R CA -0.454 55.167 56.100 -0.799 0.000 0.871 183 R CB 0.645 30.450 30.300 -0.826 0.000 1.170 183 R HN 0.308 nan 8.270 nan 0.000 0.446 184 F N 3.243 122.872 119.950 -0.535 0.000 2.458 184 F HA 0.448 4.975 4.527 -0.000 0.000 0.330 184 F C -0.720 174.536 175.800 -0.907 0.000 1.082 184 F CA -0.592 57.021 58.000 -0.644 0.000 0.995 184 F CB 1.361 39.977 39.000 -0.640 0.000 1.170 184 F HN 0.376 nan 8.300 nan 0.000 0.478 185 Y N 2.295 122.457 120.300 -0.230 0.000 2.349 185 Y HA 0.459 5.009 4.550 -0.000 0.000 0.324 185 Y C -1.190 174.642 175.900 -0.113 0.000 1.005 185 Y CA -1.272 56.765 58.100 -0.106 0.000 1.240 185 Y CB 0.815 39.275 38.460 -0.001 0.000 1.117 185 Y HN 0.290 nan 8.280 nan 0.000 0.463 186 F N 4.262 124.410 119.950 0.329 0.000 2.405 186 F HA 0.501 5.028 4.527 -0.000 0.000 0.355 186 F C 0.120 175.982 175.800 0.104 0.000 1.121 186 F CA -1.511 56.581 58.000 0.154 0.000 1.112 186 F CB 0.756 39.792 39.000 0.061 0.000 1.126 186 F HN 0.292 nan 8.300 nan 0.000 0.481 187 I N 3.995 124.653 120.570 0.148 0.000 2.503 187 I HA 0.619 4.789 4.170 -0.000 0.000 0.277 187 I C -0.218 175.719 176.117 -0.299 0.000 1.078 187 I CA -0.289 60.912 61.300 -0.166 0.000 1.184 187 I CB 0.367 38.129 38.000 -0.396 0.000 1.353 187 I HN 0.681 nan 8.210 nan 0.000 0.490 188 A N 7.608 130.413 122.820 -0.025 0.000 2.556 188 A HA 0.890 5.210 4.320 -0.000 0.000 0.294 188 A C -2.838 174.933 177.584 0.311 0.000 1.091 188 A CA -1.357 50.784 52.037 0.174 0.000 0.704 188 A CB 1.718 20.782 19.000 0.107 0.000 1.300 188 A HN 0.320 nan 8.150 nan 0.000 0.406 189 P HA 0.173 nan 4.420 nan 0.000 0.276 189 P C -0.397 176.987 177.300 0.140 0.000 1.230 189 P CA 0.058 63.299 63.100 0.235 0.000 0.776 189 P CB 0.881 32.682 31.700 0.169 0.000 0.888 190 D N 3.202 123.670 120.400 0.113 0.000 2.191 190 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 190 D C 1.968 178.297 176.300 0.049 0.000 1.007 190 D CA 2.524 56.567 54.000 0.073 0.000 0.865 190 D CB -0.869 39.968 40.800 0.061 0.000 0.929 190 D HN 0.519 nan 8.370 nan 0.000 0.447 191 A N -0.355 122.499 122.820 0.058 0.000 2.070 191 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 191 A C 1.563 179.177 177.584 0.049 0.000 1.159 191 A CA 0.752 52.820 52.037 0.051 0.000 0.656 191 A CB -0.190 18.849 19.000 0.065 0.000 0.800 191 A HN 0.302 nan 8.150 nan 0.000 0.453 192 L N -0.413 120.844 121.223 0.057 0.000 3.083 192 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 192 L C 0.429 177.290 176.870 -0.015 0.000 1.307 192 L CA -0.530 54.328 54.840 0.031 0.000 0.897 192 L CB 0.330 42.462 42.059 0.123 0.000 1.306 192 L HN 0.264 nan 8.230 nan 0.000 0.569 193 A N 0.577 123.368 122.820 -0.048 0.000 2.332 193 A HA 0.492 4.812 4.320 -0.000 0.000 0.258 193 A C 0.143 177.606 177.584 -0.202 0.000 1.087 193 A CA -0.469 51.518 52.037 -0.084 0.000 0.802 193 A CB 0.511 19.478 19.000 -0.054 0.000 1.042 193 A HN 0.366 nan 8.150 nan 0.000 0.489 194 M N 2.113 121.521 119.600 -0.320 0.000 2.261 194 M HA 0.182 4.662 4.480 -0.000 0.000 0.350 194 M C -2.151 173.858 176.300 -0.486 0.000 1.343 194 M CA -1.299 53.695 55.300 -0.509 0.000 1.003 194 M CB -0.484 31.541 32.600 -0.959 0.000 1.848 194 M HN 0.360 nan 8.290 nan 0.000 0.456 195 P HA -0.060 nan 4.420 nan 0.000 0.267 195 P C -0.232 176.747 177.300 -0.535 0.000 1.195 195 P CA 0.047 62.834 63.100 -0.523 0.000 0.773 195 P CB 0.437 31.660 31.700 -0.795 0.000 0.837 196 Q N 2.038 121.648 119.800 -0.317 0.000 2.119 196 Q HA -0.200 4.139 4.340 -0.000 0.000 0.201 196 Q C 1.851 177.712 176.000 -0.231 0.000 0.972 196 Q CA 1.846 57.512 55.803 -0.229 0.000 0.847 196 Q CB -1.068 27.615 28.738 -0.092 0.000 0.903 196 Q HN 0.643 nan 8.270 nan 0.000 0.433 197 Y N -1.507 118.670 120.300 -0.205 0.000 2.274 197 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 197 Y C 1.586 177.355 175.900 -0.218 0.000 1.145 197 Y CA 0.821 58.810 58.100 -0.185 0.000 1.203 197 Y CB -0.497 37.858 38.460 -0.174 0.000 0.984 197 Y HN 0.034 nan 8.280 nan 0.000 0.533 198 I N 1.048 121.159 120.570 -0.764 0.000 2.202 198 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 198 I C 2.486 178.325 176.117 -0.463 0.000 1.091 198 I CA 1.291 62.229 61.300 -0.604 0.000 1.368 198 I CB -1.250 36.273 38.000 -0.795 0.000 1.058 198 I HN 0.394 nan 8.210 nan 0.000 0.410 199 L N 0.466 121.354 121.223 -0.559 0.000 2.042 199 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 199 L C 2.197 178.956 176.870 -0.185 0.000 1.076 199 L CA 1.424 55.918 54.840 -0.578 0.000 0.749 199 L CB -0.791 40.876 42.059 -0.653 0.000 0.893 199 L HN 0.205 nan 8.230 nan 0.000 0.432 200 D N -0.484 119.855 120.400 -0.102 0.000 2.178 200 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 200 D C 2.133 178.442 176.300 0.014 0.000 0.974 200 D CA 0.955 54.960 54.000 0.008 0.000 0.841 200 D CB -0.106 40.699 40.800 0.010 0.000 0.953 200 D HN 0.216 nan 8.370 nan 0.000 0.478 201 M N 0.261 119.842 119.600 -0.032 0.000 2.156 201 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 201 M C 1.853 178.161 176.300 0.012 0.000 1.067 201 M CA 1.031 56.325 55.300 -0.010 0.000 1.131 201 M CB -0.359 32.225 32.600 -0.026 0.000 1.368 201 M HN -0.000 nan 8.290 nan 0.000 0.416 202 L N 0.133 121.348 121.223 -0.013 0.000 2.093 202 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 202 L C 2.072 179.056 176.870 0.191 0.000 1.085 202 L CA 1.101 55.992 54.840 0.085 0.000 0.755 202 L CB -0.928 41.159 42.059 0.046 0.000 0.904 202 L HN 0.233 nan 8.230 nan 0.000 0.435 203 D N -0.016 120.515 120.400 0.217 0.000 2.097 203 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 203 D C 2.024 178.394 176.300 0.118 0.000 0.989 203 D CA 1.158 55.287 54.000 0.214 0.000 0.827 203 D CB -0.079 40.852 40.800 0.218 0.000 0.966 203 D HN 0.335 nan 8.370 nan 0.000 0.456 204 E N 0.613 120.864 120.200 0.085 0.000 2.209 204 E HA -0.185 4.164 4.350 -0.000 0.000 0.196 204 E C 1.159 177.789 176.600 0.051 0.000 0.993 204 E CA 0.957 57.390 56.400 0.055 0.000 0.819 204 E CB 0.161 29.885 29.700 0.039 0.000 0.745 204 E HN 0.193 nan 8.360 nan 0.000 0.477 205 K N -1.266 119.172 120.400 0.064 0.000 2.374 205 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 205 K C 0.896 177.535 176.600 0.064 0.000 1.023 205 K CA 0.474 56.796 56.287 0.058 0.000 1.103 205 K CB 0.878 33.417 32.500 0.065 0.000 0.848 205 K HN 0.246 nan 8.250 nan 0.000 0.528 206 G N 2.036 110.883 108.800 0.077 0.000 2.143 206 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.248 206 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.248 206 G C 0.116 175.064 174.900 0.081 0.000 0.991 206 G CA -0.336 44.803 45.100 0.064 0.000 0.689 206 G HN 0.132 nan 8.290 nan 0.000 0.522 207 I N 1.285 121.939 120.570 0.140 0.000 2.588 207 I HA 0.476 4.646 4.170 -0.000 0.000 0.283 207 I C 1.123 177.371 176.117 0.217 0.000 1.119 207 I CA -0.212 61.198 61.300 0.184 0.000 1.419 207 I CB 0.779 38.952 38.000 0.289 0.000 1.394 207 I HN 0.401 nan 8.210 nan 0.000 0.562 208 A N 8.817 131.699 122.820 0.103 0.000 2.328 208 A HA 0.624 4.944 4.320 -0.000 0.000 0.284 208 A C -0.600 177.047 177.584 0.105 0.000 1.160 208 A CA -0.467 51.575 52.037 0.008 0.000 0.818 208 A CB 0.485 19.420 19.000 -0.107 0.000 1.087 208 A HN 0.800 nan 8.150 nan 0.000 0.504 209 W N 1.259 122.506 121.300 -0.090 0.000 3.256 209 W HA 0.653 5.313 4.660 -0.000 0.000 0.324 209 W C -1.044 175.397 176.519 -0.130 0.000 1.196 209 W CA -0.512 56.732 57.345 -0.168 0.000 1.206 209 W CB 0.895 30.314 29.460 -0.068 0.000 1.385 209 W HN 0.976 nan 8.180 nan 0.000 0.522 210 S N 2.224 117.977 115.700 0.088 0.000 2.569 210 S HA 0.775 5.245 4.470 -0.000 0.000 0.280 210 S C -0.998 173.654 174.600 0.087 0.000 1.111 210 S CA -0.987 57.215 58.200 0.002 0.000 0.887 210 S CB 2.293 65.496 63.200 0.005 0.000 1.095 210 S HN 0.515 nan 8.310 nan 0.000 0.476 211 L N 2.665 123.861 121.223 -0.044 0.000 2.360 211 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 211 L C -0.096 176.540 176.870 -0.390 0.000 1.057 211 L CA -0.698 54.154 54.840 0.020 0.000 0.803 211 L CB 0.825 42.973 42.059 0.147 0.000 1.207 211 L HN 0.702 nan 8.230 nan 0.000 0.445 212 H N 0.297 119.445 119.070 0.130 0.000 2.996 212 H HA 0.201 4.757 4.556 -0.000 0.000 0.368 212 H C -0.372 174.988 175.328 0.054 0.000 1.185 212 H CA -0.602 55.490 56.048 0.072 0.000 1.160 212 H CB 2.305 32.087 29.762 0.034 0.000 1.820 212 H HN 0.480 nan 8.280 nan 0.000 0.547 213 S N 0.816 116.635 115.700 0.198 0.000 2.575 213 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 213 S C 0.706 175.471 174.600 0.275 0.000 0.966 213 S CA 0.232 58.569 58.200 0.227 0.000 0.911 213 S CB 0.168 63.483 63.200 0.191 0.000 0.780 213 S HN 0.668 nan 8.310 nan 0.000 0.514 214 S N -0.617 115.174 115.700 0.151 0.000 2.596 214 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 214 S C 0.310 174.899 174.600 -0.017 0.000 1.155 214 S CA -0.817 57.459 58.200 0.126 0.000 0.827 214 S CB 0.418 63.690 63.200 0.120 0.000 1.130 214 S HN 0.059 nan 8.310 nan 0.000 0.467 215 I N 0.856 121.416 120.570 -0.017 0.000 2.852 215 I HA 0.059 4.229 4.170 -0.000 0.000 0.264 215 I C 2.615 178.663 176.117 -0.115 0.000 1.179 215 I CA 0.755 62.000 61.300 -0.091 0.000 1.480 215 I CB -0.229 37.740 38.000 -0.051 0.000 1.111 215 I HN 0.934 nan 8.210 nan 0.000 0.441 216 E N 1.892 122.052 120.200 -0.066 0.000 2.085 216 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 216 E C 1.843 178.372 176.600 -0.118 0.000 0.994 216 E CA 1.562 57.913 56.400 -0.081 0.000 0.801 216 E CB 0.084 29.771 29.700 -0.021 0.000 0.743 216 E HN 0.502 nan 8.360 nan 0.000 0.453 217 E N -0.030 120.099 120.200 -0.119 0.000 2.049 217 E HA -0.215 4.134 4.350 -0.000 0.000 0.198 217 E C 2.240 178.654 176.600 -0.311 0.000 1.007 217 E CA 2.052 58.351 56.400 -0.168 0.000 0.809 217 E CB -0.110 29.507 29.700 -0.140 0.000 0.749 217 E HN 0.401 nan 8.360 nan 0.000 0.450 218 V N -1.401 118.247 119.914 -0.444 0.000 3.406 218 V HA 0.017 4.137 4.120 -0.000 0.000 0.263 218 V C 2.007 177.848 176.094 -0.423 0.000 1.172 218 V CA 0.668 62.597 62.300 -0.619 0.000 1.140 218 V CB -0.057 31.233 31.823 -0.889 0.000 0.784 218 V HN 0.123 nan 8.190 nan 0.000 0.467 219 M N 2.353 121.777 119.600 -0.294 0.000 2.419 219 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 219 M C 1.797 177.959 176.300 -0.230 0.000 1.073 219 M CA 2.012 57.165 55.300 -0.244 0.000 1.056 219 M CB -0.763 31.700 32.600 -0.228 0.000 1.394 219 M HN 0.494 nan 8.290 nan 0.000 0.444 220 A N -1.357 121.329 122.820 -0.222 0.000 2.095 220 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 220 A C 1.886 179.353 177.584 -0.195 0.000 1.162 220 A CA 0.844 52.773 52.037 -0.179 0.000 0.753 220 A CB -0.318 18.599 19.000 -0.138 0.000 0.840 220 A HN 0.623 nan 8.150 nan 0.000 0.468 221 E N 0.184 120.237 120.200 -0.246 0.000 2.251 221 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 221 E C 0.640 177.109 176.600 -0.218 0.000 0.964 221 E CA 0.399 56.639 56.400 -0.267 0.000 0.868 221 E CB -0.064 29.497 29.700 -0.231 0.000 0.828 221 E HN 0.494 nan 8.360 nan 0.000 0.481 222 V N 0.783 120.608 119.914 -0.149 0.000 2.763 222 V HA -0.031 4.089 4.120 -0.000 0.000 0.306 222 V C 0.391 176.463 176.094 -0.038 0.000 1.059 222 V CA 0.224 62.514 62.300 -0.016 0.000 1.138 222 V CB 0.999 32.796 31.823 -0.043 0.000 0.940 222 V HN -0.003 nan 8.190 nan 0.000 0.489 223 D N 2.392 122.804 120.400 0.020 0.000 2.394 223 D HA 0.240 4.880 4.640 -0.000 0.000 0.226 223 D C 0.299 176.594 176.300 -0.008 0.000 0.990 223 D CA 0.841 54.832 54.000 -0.014 0.000 0.902 223 D CB 0.635 41.433 40.800 -0.004 0.000 1.038 223 D HN 0.448 nan 8.370 nan 0.000 0.499 224 I N 2.021 122.610 120.570 0.032 0.000 2.418 224 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 224 I C -0.641 175.538 176.117 0.103 0.000 1.008 224 I CA -0.876 60.463 61.300 0.066 0.000 1.104 224 I CB 1.966 40.017 38.000 0.086 0.000 1.264 224 I HN -0.149 nan 8.210 nan 0.000 0.438 225 L N 8.532 129.813 121.223 0.097 0.000 2.283 225 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 225 L C -1.216 175.741 176.870 0.145 0.000 1.033 225 L CA -0.407 54.488 54.840 0.092 0.000 0.848 225 L CB 0.584 42.655 42.059 0.019 0.000 1.226 225 L HN 0.397 nan 8.230 nan 0.000 0.429 226 Y N 6.090 126.416 120.300 0.045 0.000 2.594 226 Y HA 0.453 5.003 4.550 -0.000 0.000 0.342 226 Y C -0.186 175.685 175.900 -0.049 0.000 1.010 226 Y CA -0.647 57.471 58.100 0.031 0.000 1.270 226 Y CB 0.454 38.956 38.460 0.070 0.000 1.125 226 Y HN 0.475 nan 8.280 nan 0.000 0.513 227 M N 4.341 123.733 119.600 -0.346 0.000 2.249 227 M HA 0.286 4.766 4.480 -0.000 0.000 0.351 227 M C 0.194 175.988 176.300 -0.844 0.000 1.180 227 M CA -0.049 54.975 55.300 -0.459 0.000 1.127 227 M CB 1.075 33.407 32.600 -0.446 0.000 1.546 227 M HN 0.658 nan 8.290 nan 0.000 0.461 228 T N 0.250 114.513 114.554 -0.484 0.000 2.906 228 T HA 0.674 5.023 4.350 -0.000 0.000 0.295 228 T C -0.479 174.174 174.700 -0.077 0.000 1.061 228 T CA -1.131 60.784 62.100 -0.308 0.000 1.000 228 T CB 2.577 71.432 68.868 -0.023 0.000 1.103 228 T HN 0.762 nan 8.240 nan 0.000 0.486 229 R N 1.343 121.915 120.500 0.119 0.000 2.457 229 R HA 0.598 4.937 4.340 -0.000 0.000 0.284 229 R C -0.749 175.625 176.300 0.123 0.000 1.024 229 R CA -0.692 55.502 56.100 0.157 0.000 1.025 229 R CB 0.969 31.384 30.300 0.191 0.000 1.063 229 R HN 0.585 nan 8.270 nan 0.000 0.493 230 V N 4.812 124.792 119.914 0.111 0.000 2.485 230 V HA -0.021 4.099 4.120 -0.000 0.000 0.287 230 V C 0.398 176.549 176.094 0.095 0.000 1.022 230 V CA 0.157 62.525 62.300 0.114 0.000 1.067 230 V CB 1.252 33.135 31.823 0.101 0.000 0.967 230 V HN 0.751 nan 8.190 nan 0.000 0.479 231 Q N 4.686 124.548 119.800 0.104 0.000 3.223 231 Q HA 0.015 4.355 4.340 -0.000 0.000 0.299 231 Q C 1.486 177.472 176.000 -0.023 0.000 1.385 231 Q CA 0.023 55.859 55.803 0.054 0.000 0.942 231 Q CB -0.275 28.514 28.738 0.085 0.000 1.748 231 Q HN 0.717 nan 8.270 nan 0.000 0.523 232 K N 1.384 121.789 120.400 0.010 0.000 2.144 232 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 232 K C 0.454 177.044 176.600 -0.018 0.000 1.047 232 K CA 1.923 58.212 56.287 0.004 0.000 0.927 232 K CB 0.401 32.905 32.500 0.005 0.000 0.716 232 K HN 0.261 nan 8.250 nan 0.000 0.454 233 E N -0.237 119.948 120.200 -0.025 0.000 2.516 233 E HA -0.086 4.264 4.350 -0.000 0.000 0.199 233 E C 1.094 177.657 176.600 -0.061 0.000 1.069 233 E CA 0.656 57.042 56.400 -0.024 0.000 0.876 233 E CB 0.159 29.857 29.700 -0.003 0.000 0.843 233 E HN 0.356 nan 8.360 nan 0.000 0.530 234 R N -0.246 120.159 120.500 -0.159 0.000 2.469 234 R HA 0.280 4.620 4.340 -0.000 0.000 0.250 234 R C 0.132 176.100 176.300 -0.552 0.000 0.909 234 R CA -0.302 55.613 56.100 -0.309 0.000 1.050 234 R CB 0.467 30.559 30.300 -0.346 0.000 1.256 234 R HN 0.091 nan 8.270 nan 0.000 0.550 235 L N 2.236 123.212 121.223 -0.412 0.000 2.499 235 L HA 0.009 4.348 4.340 -0.000 0.000 0.281 235 L C 0.082 176.865 176.870 -0.144 0.000 1.234 235 L CA 0.515 55.178 54.840 -0.294 0.000 0.839 235 L CB 0.272 42.337 42.059 0.010 0.000 1.104 235 L HN -0.003 nan 8.230 nan 0.000 0.500 236 D N 2.263 122.574 120.400 -0.147 0.000 2.193 236 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 236 D C -1.553 174.430 176.300 -0.528 0.000 1.034 236 D CA -1.521 52.368 54.000 -0.185 0.000 0.902 236 D CB 1.544 42.301 40.800 -0.072 0.000 1.182 236 D HN 0.215 nan 8.370 nan 0.000 0.436 237 P HA -0.219 nan 4.420 nan 0.000 0.220 237 P C 1.139 177.920 177.300 -0.865 0.000 1.155 237 P CA 1.710 64.167 63.100 -1.072 0.000 0.880 237 P CB 0.101 31.610 31.700 -0.319 0.000 0.790 238 S N -1.766 113.693 115.700 -0.401 0.000 2.660 238 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 238 S C 1.180 175.682 174.600 -0.162 0.000 0.966 238 S CA 0.597 58.670 58.200 -0.211 0.000 0.940 238 S CB -0.848 62.288 63.200 -0.107 0.000 0.773 238 S HN 0.299 nan 8.310 nan 0.000 0.535 239 E N -0.666 119.388 120.200 -0.243 0.000 2.562 239 E HA 0.173 4.523 4.350 -0.000 0.000 0.214 239 E C 0.055 176.684 176.600 0.048 0.000 0.979 239 E CA -0.238 56.127 56.400 -0.057 0.000 1.002 239 E CB 0.056 29.768 29.700 0.020 0.000 1.048 239 E HN 0.470 nan 8.360 nan 0.000 0.488 240 Y N 0.702 121.015 120.300 0.022 0.000 2.556 240 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 240 Y C 2.214 178.122 175.900 0.014 0.000 1.149 240 Y CA 0.580 58.687 58.100 0.012 0.000 1.329 240 Y CB -0.745 37.718 38.460 0.005 0.000 0.975 240 Y HN 0.125 nan 8.280 nan 0.000 0.561 241 A N -0.029 122.881 122.820 0.151 0.000 2.119 241 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 241 A C 1.900 179.528 177.584 0.072 0.000 1.153 241 A CA 1.273 53.365 52.037 0.091 0.000 0.692 241 A CB -0.351 18.684 19.000 0.058 0.000 0.799 241 A HN 0.437 nan 8.150 nan 0.000 0.458 242 N N -0.521 118.234 118.700 0.092 0.000 2.282 242 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 242 N C 1.470 177.028 175.510 0.080 0.000 1.099 242 N CA 0.778 53.875 53.050 0.078 0.000 0.878 242 N CB 0.220 38.766 38.487 0.098 0.000 0.993 242 N HN 0.235 nan 8.380 nan 0.000 0.481 243 V N 1.071 121.044 119.914 0.098 0.000 2.511 243 V HA -0.242 3.878 4.120 -0.000 0.000 0.257 243 V C 0.389 176.510 176.094 0.044 0.000 1.088 243 V CA 1.778 64.123 62.300 0.075 0.000 1.098 243 V CB -0.217 31.639 31.823 0.055 0.000 0.674 243 V HN 0.114 nan 8.190 nan 0.000 0.470 244 K N 0.721 121.139 120.400 0.030 0.000 2.144 244 K HA 0.599 4.919 4.320 -0.000 0.000 0.270 244 K C 0.022 176.625 176.600 0.005 0.000 1.005 244 K CA 0.442 56.736 56.287 0.012 0.000 0.932 244 K CB 1.134 33.633 32.500 -0.003 0.000 1.021 244 K HN 0.342 nan 8.250 nan 0.000 0.462 245 A N 2.221 125.046 122.820 0.008 0.000 2.522 245 A HA -0.020 4.300 4.320 -0.000 0.000 0.256 245 A C 0.884 178.424 177.584 -0.073 0.000 1.086 245 A CA 0.129 52.172 52.037 0.009 0.000 0.763 245 A CB -0.040 18.982 19.000 0.036 0.000 1.024 245 A HN 0.862 nan 8.150 nan 0.000 0.502 246 Q N 1.595 121.286 119.800 -0.180 0.000 2.402 246 Q HA 0.150 4.489 4.340 -0.000 0.000 0.206 246 Q C -1.099 174.433 176.000 -0.780 0.000 0.919 246 Q CA 0.648 56.150 55.803 -0.502 0.000 0.923 246 Q CB 0.162 28.488 28.738 -0.687 0.000 1.048 246 Q HN 0.711 nan 8.270 nan 0.000 0.515 247 F N 0.461 120.429 119.950 0.031 0.000 2.496 247 F HA 0.409 4.936 4.527 -0.000 0.000 0.341 247 F C -0.867 174.941 175.800 0.013 0.000 1.134 247 F CA -0.989 57.026 58.000 0.024 0.000 0.968 247 F CB 1.793 40.810 39.000 0.028 0.000 1.205 247 F HN -0.334 nan 8.300 nan 0.000 0.436 248 V N 4.953 124.947 119.914 0.134 0.000 2.384 248 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 248 V C -0.506 175.635 176.094 0.080 0.000 1.020 248 V CA -0.736 61.615 62.300 0.085 0.000 0.850 248 V CB 1.709 33.560 31.823 0.046 0.000 0.987 248 V HN 0.546 nan 8.190 nan 0.000 0.436 249 L N 7.462 128.723 121.223 0.063 0.000 2.290 249 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 249 L C 0.149 177.049 176.870 0.050 0.000 1.078 249 L CA 0.528 55.397 54.840 0.048 0.000 0.815 249 L CB 0.505 42.584 42.059 0.035 0.000 1.162 249 L HN 0.606 nan 8.230 nan 0.000 0.435 250 R N 3.296 123.825 120.500 0.048 0.000 2.892 250 R HA 0.641 4.981 4.340 -0.000 0.000 0.265 250 R C 0.804 177.141 176.300 0.062 0.000 1.025 250 R CA -0.287 55.847 56.100 0.057 0.000 0.982 250 R CB 1.414 31.746 30.300 0.054 0.000 1.185 250 R HN 0.732 nan 8.270 nan 0.000 0.484 251 A N 0.558 123.424 122.820 0.077 0.000 2.070 251 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 251 A C 1.862 179.496 177.584 0.084 0.000 1.159 251 A CA 2.013 54.103 52.037 0.088 0.000 0.656 251 A CB -0.561 18.496 19.000 0.094 0.000 0.800 251 A HN 0.763 nan 8.150 nan 0.000 0.453 252 S N -0.090 115.658 115.700 0.080 0.000 2.436 252 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 252 S C 1.016 175.677 174.600 0.102 0.000 1.014 252 S CA 0.966 59.233 58.200 0.112 0.000 0.950 252 S CB -0.320 62.944 63.200 0.107 0.000 0.784 252 S HN 0.503 nan 8.310 nan 0.000 0.504 253 D N 1.717 122.127 120.400 0.018 0.000 2.371 253 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 253 D C 1.175 177.335 176.300 -0.234 0.000 0.986 253 D CA 0.527 54.471 54.000 -0.092 0.000 0.899 253 D CB -0.158 40.613 40.800 -0.048 0.000 0.902 253 D HN 0.451 nan 8.370 nan 0.000 0.530 254 L N 0.816 121.954 121.223 -0.142 0.000 2.685 254 L HA 0.084 4.424 4.340 -0.000 0.000 0.233 254 L C 1.665 178.464 176.870 -0.119 0.000 1.173 254 L CA -0.118 54.620 54.840 -0.169 0.000 0.961 254 L CB -0.307 41.719 42.059 -0.056 0.000 1.217 254 L HN 0.073 nan 8.230 nan 0.000 0.478 255 H N -0.713 118.358 119.070 0.002 0.000 2.423 255 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 255 H C 1.526 176.852 175.328 -0.003 0.000 1.075 255 H CA 1.461 57.517 56.048 0.014 0.000 1.342 255 H CB -0.403 29.365 29.762 0.011 0.000 1.395 255 H HN 0.356 nan 8.280 nan 0.000 0.530 256 N N 0.939 119.573 118.700 -0.110 0.000 2.273 256 N HA 0.231 4.970 4.740 -0.000 0.000 0.231 256 N C -0.251 175.196 175.510 -0.105 0.000 1.134 256 N CA 0.241 53.294 53.050 0.004 0.000 0.856 256 N CB 0.126 38.642 38.487 0.048 0.000 1.068 256 N HN 0.494 nan 8.380 nan 0.000 0.510 257 A N 1.025 123.753 122.820 -0.153 0.000 2.354 257 A HA 0.329 4.649 4.320 -0.000 0.000 0.269 257 A C 0.228 177.745 177.584 -0.113 0.000 1.109 257 A CA -0.550 51.358 52.037 -0.214 0.000 0.800 257 A CB 0.613 19.347 19.000 -0.444 0.000 1.045 257 A HN 0.295 nan 8.150 nan 0.000 0.489 258 K N 1.452 121.787 120.400 -0.109 0.000 2.485 258 K HA 0.210 4.529 4.320 -0.000 0.000 0.277 258 K C 1.392 178.025 176.600 0.055 0.000 0.990 258 K CA 0.377 56.638 56.287 -0.044 0.000 0.994 258 K CB 0.558 33.014 32.500 -0.074 0.000 0.906 258 K HN 0.749 nan 8.250 nan 0.000 0.488 259 A N 3.559 126.414 122.820 0.059 0.000 1.927 259 A HA -0.263 4.056 4.320 -0.000 0.000 0.220 259 A C 1.717 179.340 177.584 0.065 0.000 1.185 259 A CA 2.141 54.227 52.037 0.082 0.000 0.639 259 A CB -0.662 18.345 19.000 0.012 0.000 0.820 259 A HN 0.980 nan 8.150 nan 0.000 0.451 260 N N -0.666 118.036 118.700 0.004 0.000 2.512 260 N HA -0.056 4.683 4.740 -0.000 0.000 0.183 260 N C 0.943 176.431 175.510 -0.035 0.000 1.073 260 N CA 0.533 53.554 53.050 -0.048 0.000 0.911 260 N CB -0.485 37.958 38.487 -0.073 0.000 0.964 260 N HN 0.633 nan 8.380 nan 0.000 0.447 261 M N 1.235 120.854 119.600 0.031 0.000 2.246 261 M HA -0.010 4.469 4.480 -0.000 0.000 0.327 261 M C -0.671 175.685 176.300 0.094 0.000 1.090 261 M CA 0.684 55.992 55.300 0.013 0.000 1.087 261 M CB 0.451 32.991 32.600 -0.100 0.000 1.587 261 M HN -0.151 nan 8.290 nan 0.000 0.444 262 K N 4.114 124.522 120.400 0.013 0.000 2.482 262 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 262 K C -1.643 175.020 176.600 0.106 0.000 0.936 262 K CA -0.627 55.678 56.287 0.031 0.000 0.791 262 K CB 2.144 34.549 32.500 -0.160 0.000 1.213 262 K HN 0.548 nan 8.250 nan 0.000 0.428 263 V N 5.060 125.083 119.914 0.182 0.000 2.432 263 V HA 0.335 4.455 4.120 -0.000 0.000 0.271 263 V C 0.355 176.629 176.094 0.299 0.000 1.046 263 V CA -0.465 61.962 62.300 0.211 0.000 0.945 263 V CB 0.460 32.440 31.823 0.261 0.000 0.992 263 V HN 0.479 nan 8.190 nan 0.000 0.471 264 L N 4.604 125.956 121.223 0.214 0.000 2.313 264 L HA 0.764 5.103 4.340 -0.000 0.000 0.268 264 L C -0.606 176.214 176.870 -0.083 0.000 1.010 264 L CA -0.857 54.094 54.840 0.186 0.000 0.814 264 L CB 1.969 44.165 42.059 0.229 0.000 1.304 264 L HN 0.620 nan 8.230 nan 0.000 0.441 265 H N 1.407 120.338 119.070 -0.232 0.000 3.159 265 H HA 0.275 4.831 4.556 -0.000 0.000 0.313 265 H C -2.931 172.237 175.328 -0.267 0.000 1.071 265 H CA -1.315 54.484 56.048 -0.415 0.000 1.451 265 H CB 2.288 31.831 29.762 -0.365 0.000 2.075 265 H HN 0.222 nan 8.280 nan 0.000 0.443 266 P HA 0.034 nan 4.420 nan 0.000 0.278 266 P C 0.610 177.923 177.300 0.021 0.000 1.270 266 P CA -0.246 62.940 63.100 0.144 0.000 0.800 266 P CB 1.665 33.468 31.700 0.172 0.000 1.142 267 L N -2.225 118.961 121.223 -0.062 0.000 2.858 267 L HA 0.258 4.598 4.340 -0.000 0.000 0.251 267 L C -1.861 174.849 176.870 -0.267 0.000 1.149 267 L CA -0.755 53.926 54.840 -0.265 0.000 0.955 267 L CB -0.031 41.984 42.059 -0.073 0.000 1.289 267 L HN 0.182 nan 8.230 nan 0.000 0.542 268 P HA 0.172 nan 4.420 nan 0.000 0.287 268 P C -0.874 176.289 177.300 -0.228 0.000 1.294 268 P CA -0.163 62.869 63.100 -0.114 0.000 0.776 268 P CB 0.716 32.408 31.700 -0.013 0.000 0.889 269 R N 1.301 121.622 120.500 -0.297 0.000 2.691 269 R HA 0.821 5.161 4.340 -0.000 0.000 0.259 269 R C -1.246 175.017 176.300 -0.062 0.000 1.048 269 R CA -1.025 54.927 56.100 -0.247 0.000 1.086 269 R CB 0.829 30.879 30.300 -0.417 0.000 1.166 269 R HN 0.111 nan 8.270 nan 0.000 0.526 270 V N 2.415 122.333 119.914 0.007 0.000 2.722 270 V HA 0.102 4.222 4.120 -0.000 0.000 0.260 270 V C -0.567 175.540 176.094 0.023 0.000 0.941 270 V CA 0.031 62.339 62.300 0.012 0.000 0.888 270 V CB 0.830 32.667 31.823 0.022 0.000 1.059 270 V HN 1.134 nan 8.190 nan 0.000 0.486 271 D N 2.945 123.354 120.400 0.015 0.000 3.039 271 D HA -0.255 4.385 4.640 -0.000 0.000 0.222 271 D C 0.727 177.045 176.300 0.030 0.000 1.179 271 D CA 1.860 55.872 54.000 0.020 0.000 0.880 271 D CB -0.488 40.323 40.800 0.018 0.000 1.115 271 D HN 0.799 nan 8.370 nan 0.000 0.416 272 E N 0.404 120.628 120.200 0.040 0.000 2.498 272 E HA 0.238 4.588 4.350 -0.000 0.000 0.203 272 E C 1.017 177.637 176.600 0.032 0.000 1.013 272 E CA -0.133 56.298 56.400 0.051 0.000 0.927 272 E CB 0.522 30.265 29.700 0.072 0.000 1.012 272 E HN 0.537 nan 8.360 nan 0.000 0.482 273 I N 1.864 122.439 120.570 0.007 0.000 2.531 273 I HA 0.315 4.484 4.170 -0.000 0.000 0.283 273 I C -0.395 175.725 176.117 0.004 0.000 1.083 273 I CA -1.013 60.277 61.300 -0.016 0.000 1.071 273 I CB 1.797 39.715 38.000 -0.136 0.000 1.210 273 I HN -0.024 nan 8.210 nan 0.000 0.450 274 A N 3.456 126.299 122.820 0.038 0.000 2.531 274 A HA 0.162 4.482 4.320 -0.000 0.000 0.236 274 A C 1.544 179.175 177.584 0.078 0.000 1.062 274 A CA 0.595 52.663 52.037 0.053 0.000 0.760 274 A CB 0.184 19.218 19.000 0.057 0.000 0.995 274 A HN 0.880 nan 8.150 nan 0.000 0.501 275 T N -0.676 113.927 114.554 0.082 0.000 3.098 275 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 275 T C 0.924 175.700 174.700 0.127 0.000 1.145 275 T CA 1.394 63.565 62.100 0.120 0.000 1.092 275 T CB -0.392 68.540 68.868 0.106 0.000 0.908 275 T HN 0.773 nan 8.240 nan 0.000 0.526 276 D N 0.962 121.424 120.400 0.102 0.000 2.347 276 D HA -0.034 4.606 4.640 -0.000 0.000 0.215 276 D C 1.797 178.167 176.300 0.116 0.000 0.976 276 D CA 0.227 54.285 54.000 0.096 0.000 0.884 276 D CB -0.355 40.491 40.800 0.076 0.000 0.915 276 D HN 0.449 nan 8.370 nan 0.000 0.526 277 V N 1.495 121.495 119.914 0.143 0.000 2.591 277 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 277 V C 1.755 177.972 176.094 0.205 0.000 1.053 277 V CA 1.571 63.977 62.300 0.177 0.000 1.068 277 V CB -0.381 31.564 31.823 0.203 0.000 0.689 277 V HN 0.045 nan 8.190 nan 0.000 0.462 278 D N 0.518 121.062 120.400 0.239 0.000 2.158 278 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 278 D C 2.059 178.433 176.300 0.122 0.000 0.995 278 D CA 1.469 55.602 54.000 0.221 0.000 0.846 278 D CB -0.204 40.778 40.800 0.302 0.000 0.941 278 D HN 0.442 nan 8.370 nan 0.000 0.456 279 K N 0.724 121.191 120.400 0.111 0.000 2.296 279 K HA -0.050 4.270 4.320 -0.000 0.000 0.200 279 K C 0.535 177.173 176.600 0.063 0.000 1.048 279 K CA 0.437 56.769 56.287 0.076 0.000 0.966 279 K CB 0.134 32.675 32.500 0.068 0.000 0.754 279 K HN 0.244 nan 8.250 nan 0.000 0.466 280 T N -0.899 113.703 114.554 0.081 0.000 2.898 280 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 280 T C -1.951 172.769 174.700 0.033 0.000 1.049 280 T CA -1.534 60.606 62.100 0.067 0.000 1.095 280 T CB 1.123 70.070 68.868 0.132 0.000 0.976 280 T HN -0.081 nan 8.240 nan 0.000 0.539 281 P HA -0.043 nan 4.420 nan 0.000 0.225 281 P C 1.202 178.452 177.300 -0.083 0.000 1.148 281 P CA 0.820 63.865 63.100 -0.092 0.000 0.779 281 P CB -0.003 31.565 31.700 -0.220 0.000 0.780 282 H N -0.792 118.326 119.070 0.079 0.000 2.482 282 H HA 0.231 4.787 4.556 -0.000 0.000 0.286 282 H C 0.954 176.347 175.328 0.108 0.000 1.017 282 H CA 0.279 56.366 56.048 0.065 0.000 1.322 282 H CB -0.497 29.290 29.762 0.042 0.000 1.426 282 H HN 0.043 nan 8.280 nan 0.000 0.546 283 A N 0.758 123.680 122.820 0.169 0.000 2.520 283 A HA 0.006 4.326 4.320 -0.000 0.000 0.245 283 A C 0.211 177.735 177.584 -0.100 0.000 1.072 283 A CA 0.113 52.098 52.037 -0.087 0.000 0.761 283 A CB -0.182 18.678 19.000 -0.233 0.000 1.004 283 A HN 0.703 nan 8.150 nan 0.000 0.499 284 W N 3.801 124.771 121.300 -0.550 0.000 1.166 284 W HA 0.100 4.760 4.660 -0.000 0.000 0.203 284 W C -0.220 176.143 176.519 -0.260 0.000 0.772 284 W CA -0.089 57.066 57.345 -0.316 0.000 1.253 284 W CB 0.124 29.533 29.460 -0.085 0.000 0.848 284 W HN 1.053 nan 8.180 nan 0.000 0.403 285 Y N -1.911 118.336 120.300 -0.089 0.000 2.395 285 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 285 Y C 1.738 177.507 175.900 -0.218 0.000 1.123 285 Y CA 0.849 58.835 58.100 -0.189 0.000 1.227 285 Y CB -1.350 36.917 38.460 -0.320 0.000 1.012 285 Y HN -0.228 nan 8.280 nan 0.000 0.552 286 F N 0.893 120.791 119.950 -0.087 0.000 2.234 286 F HA -0.041 4.486 4.527 -0.000 0.000 0.296 286 F C 2.208 177.905 175.800 -0.173 0.000 1.089 286 F CA 0.648 58.597 58.000 -0.085 0.000 1.343 286 F CB -0.920 38.011 39.000 -0.115 0.000 1.040 286 F HN 0.039 nan 8.300 nan 0.000 0.498 287 Q N -0.015 119.652 119.800 -0.222 0.000 2.119 287 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 287 Q C 2.244 178.204 176.000 -0.067 0.000 0.972 287 Q CA 1.396 57.002 55.803 -0.328 0.000 0.847 287 Q CB -0.423 27.711 28.738 -1.007 0.000 0.903 287 Q HN 0.454 nan 8.270 nan 0.000 0.433 288 Q N 0.215 120.020 119.800 0.008 0.000 2.077 288 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 288 Q C 1.914 177.997 176.000 0.140 0.000 0.989 288 Q CA 1.724 57.645 55.803 0.196 0.000 0.853 288 Q CB -0.208 28.670 28.738 0.233 0.000 0.907 288 Q HN 0.448 nan 8.270 nan 0.000 0.418 289 A N 0.136 123.017 122.820 0.103 0.000 1.969 289 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 289 A C 2.216 179.808 177.584 0.013 0.000 1.169 289 A CA 1.391 53.473 52.037 0.075 0.000 0.635 289 A CB -1.012 18.058 19.000 0.117 0.000 0.810 289 A HN 0.610 nan 8.150 nan 0.000 0.445 290 G N 0.233 109.040 108.800 0.012 0.000 2.422 290 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 290 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 290 G C 1.304 176.132 174.900 -0.120 0.000 1.146 290 G CA 1.057 46.129 45.100 -0.047 0.000 0.769 290 G HN 0.728 nan 8.290 nan 0.000 0.547 291 N N 0.618 119.350 118.700 0.054 0.000 2.520 291 N HA 0.005 4.745 4.740 -0.000 0.000 0.185 291 N C 2.223 177.652 175.510 -0.136 0.000 1.068 291 N CA 0.303 53.414 53.050 0.103 0.000 0.911 291 N CB -0.048 38.666 38.487 0.378 0.000 0.961 291 N HN 0.338 nan 8.380 nan 0.000 0.446 292 G N 1.537 110.253 108.800 -0.140 0.000 2.450 292 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 292 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 292 G C 1.383 176.099 174.900 -0.305 0.000 1.130 292 G CA 0.390 45.383 45.100 -0.179 0.000 0.760 292 G HN 0.160 nan 8.290 nan 0.000 0.557 293 I N 0.541 120.845 120.570 -0.443 0.000 2.179 293 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 293 I C 2.510 178.312 176.117 -0.525 0.000 1.088 293 I CA 1.006 61.980 61.300 -0.544 0.000 1.357 293 I CB -1.231 36.312 38.000 -0.763 0.000 1.051 293 I HN 0.110 nan 8.210 nan 0.000 0.409 294 F N 1.201 121.010 119.950 -0.234 0.000 2.206 294 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 294 F C 2.647 178.251 175.800 -0.327 0.000 1.090 294 F CA 0.896 58.710 58.000 -0.310 0.000 1.323 294 F CB -1.448 37.246 39.000 -0.509 0.000 1.028 294 F HN -0.008 nan 8.300 nan 0.000 0.492 295 A N 0.503 123.189 122.820 -0.222 0.000 1.902 295 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 295 A C 2.330 179.848 177.584 -0.110 0.000 1.181 295 A CA 1.525 53.470 52.037 -0.153 0.000 0.623 295 A CB -0.640 18.291 19.000 -0.115 0.000 0.818 295 A HN 0.312 nan 8.150 nan 0.000 0.443 296 R N -0.899 119.483 120.500 -0.198 0.000 2.115 296 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 296 R C 2.461 178.739 176.300 -0.037 0.000 1.100 296 R CA 1.209 57.175 56.100 -0.223 0.000 0.980 296 R CB -0.246 29.709 30.300 -0.574 0.000 0.875 296 R HN 0.659 nan 8.270 nan 0.000 0.445 297 Q N 0.231 120.007 119.800 -0.039 0.000 2.050 297 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 297 Q C 2.256 178.290 176.000 0.057 0.000 0.980 297 Q CA 1.697 57.517 55.803 0.027 0.000 0.840 297 Q CB -0.148 28.610 28.738 0.034 0.000 0.898 297 Q HN 0.356 nan 8.270 nan 0.000 0.424 298 A N 0.820 123.668 122.820 0.047 0.000 1.883 298 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 298 A C 2.030 179.663 177.584 0.082 0.000 1.186 298 A CA 1.395 53.471 52.037 0.065 0.000 0.624 298 A CB -0.807 18.229 19.000 0.060 0.000 0.822 298 A HN 0.366 nan 8.150 nan 0.000 0.444 299 L N -0.269 121.004 121.223 0.085 0.000 2.012 299 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 299 L C 2.364 179.313 176.870 0.132 0.000 1.073 299 L CA 1.774 56.684 54.840 0.117 0.000 0.748 299 L CB -0.559 41.586 42.059 0.143 0.000 0.891 299 L HN 0.430 nan 8.230 nan 0.000 0.431 300 L N -1.102 120.210 121.223 0.148 0.000 2.046 300 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 300 L C 2.620 179.552 176.870 0.104 0.000 1.077 300 L CA 1.142 56.063 54.840 0.135 0.000 0.747 300 L CB -0.850 41.296 42.059 0.145 0.000 0.896 300 L HN 0.365 nan 8.230 nan 0.000 0.432 301 A N 0.148 123.026 122.820 0.096 0.000 1.877 301 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 301 A C 2.226 179.875 177.584 0.108 0.000 1.186 301 A CA 1.362 53.453 52.037 0.091 0.000 0.620 301 A CB -0.702 18.344 19.000 0.076 0.000 0.822 301 A HN 0.350 nan 8.150 nan 0.000 0.443 302 L N -0.558 120.729 121.223 0.107 0.000 2.083 302 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 302 L C 2.419 179.379 176.870 0.151 0.000 1.083 302 L CA 0.885 55.798 54.840 0.122 0.000 0.752 302 L CB -0.463 41.658 42.059 0.104 0.000 0.899 302 L HN 0.248 nan 8.230 nan 0.000 0.433 303 V N -0.326 119.654 119.914 0.111 0.000 2.488 303 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 303 V C 1.967 178.079 176.094 0.029 0.000 1.046 303 V CA 1.302 63.632 62.300 0.050 0.000 1.053 303 V CB 0.019 31.856 31.823 0.024 0.000 0.679 303 V HN 0.355 nan 8.190 nan 0.000 0.458 304 L N -0.739 120.549 121.223 0.109 0.000 2.664 304 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 304 L C 0.825 177.861 176.870 0.277 0.000 1.113 304 L CA 0.231 55.154 54.840 0.139 0.000 0.896 304 L CB 0.180 42.290 42.059 0.084 0.000 1.163 304 L HN 0.276 nan 8.230 nan 0.000 0.497 305 N N 0.412 119.270 118.700 0.262 0.000 2.372 305 N HA 0.162 4.901 4.740 -0.000 0.000 0.285 305 N C 0.525 176.086 175.510 0.085 0.000 1.008 305 N CA -0.235 52.910 53.050 0.157 0.000 0.880 305 N CB 1.977 40.514 38.487 0.083 0.000 1.239 305 N HN 0.024 nan 8.380 nan 0.000 0.484 306 R N 2.004 122.362 120.500 -0.238 0.000 2.066 306 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 306 R C -0.374 175.771 176.300 -0.259 0.000 1.131 306 R CA 1.024 56.740 56.100 -0.640 0.000 0.955 306 R CB 0.092 29.902 30.300 -0.817 0.000 0.851 306 R HN 0.636 nan 8.270 nan 0.000 0.432 307 D N 1.257 121.567 120.400 -0.149 0.000 2.302 307 D HA 0.091 4.730 4.640 -0.000 0.000 0.248 307 D C -0.096 176.188 176.300 -0.027 0.000 1.094 307 D CA -0.089 53.865 54.000 -0.077 0.000 0.897 307 D CB 1.244 42.009 40.800 -0.059 0.000 1.200 307 D HN 0.129 nan 8.370 nan 0.000 0.429 308 L N 1.409 122.626 121.223 -0.009 0.000 2.483 308 L HA -0.008 4.332 4.340 -0.000 0.000 0.276 308 L C 0.487 177.367 176.870 0.017 0.000 1.213 308 L CA -0.316 54.533 54.840 0.015 0.000 0.843 308 L CB 0.494 42.565 42.059 0.019 0.000 1.107 308 L HN 0.064 nan 8.230 nan 0.000 0.487 309 V N 4.647 124.579 119.914 0.029 0.000 2.655 309 V HA 0.028 4.147 4.120 -0.000 0.000 0.300 309 V C 0.730 176.839 176.094 0.024 0.000 1.044 309 V CA 0.014 62.331 62.300 0.028 0.000 1.095 309 V CB 0.965 32.811 31.823 0.039 0.000 0.952 309 V HN 0.464 nan 8.190 nan 0.000 0.485 310 L N 0.000 121.234 121.223 0.019 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.850 54.840 0.016 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