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 1rah_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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 N N 0.351 119.062 118.700 0.018 0.000 2.371 2 N HA 0.399 5.138 4.740 -0.003 0.000 0.243 2 N C -1.515 174.048 175.510 0.087 0.000 1.287 2 N CA -0.376 52.705 53.050 0.051 0.000 0.911 2 N CB 0.348 38.871 38.487 0.060 0.000 1.142 2 N HN 0.263 nan 8.380 nan 0.000 0.451 3 P HA -0.126 nan 4.420 nan 0.000 0.220 3 P C 0.818 178.161 177.300 0.072 0.000 1.148 3 P CA 1.245 64.383 63.100 0.064 0.000 0.803 3 P CB 0.179 31.907 31.700 0.046 0.000 0.782 4 L N -2.648 118.624 121.223 0.081 0.000 2.592 4 L HA 0.124 4.462 4.340 -0.003 0.000 0.227 4 L C 1.046 177.955 176.870 0.064 0.000 1.127 4 L CA -0.624 54.253 54.840 0.061 0.000 0.884 4 L CB -0.666 41.427 42.059 0.057 0.000 1.065 4 L HN -0.092 nan 8.230 nan 0.000 0.457 5 Y N 2.532 122.829 120.300 -0.004 0.000 2.881 5 Y HA -0.209 4.339 4.550 -0.003 0.000 0.335 5 Y C 1.282 177.164 175.900 -0.031 0.000 1.263 5 Y CA 0.392 58.486 58.100 -0.011 0.000 1.572 5 Y CB -0.031 38.425 38.460 -0.006 0.000 1.237 5 Y HN 0.213 nan 8.280 nan 0.000 0.568 6 Q N 1.530 120.845 119.800 -0.808 0.000 2.452 6 Q HA -0.333 4.005 4.340 -0.003 0.000 0.248 6 Q C -0.157 175.596 176.000 -0.411 0.000 0.874 6 Q CA 1.293 56.702 55.803 -0.657 0.000 1.208 6 Q CB -0.556 27.720 28.738 -0.770 0.000 1.569 6 Q HN 0.739 nan 8.270 nan 0.000 0.579 7 K N 0.135 120.372 120.400 -0.272 0.000 2.090 7 K HA 0.273 4.591 4.320 -0.003 0.000 0.250 7 K C -0.111 176.358 176.600 -0.219 0.000 1.004 7 K CA -0.487 55.675 56.287 -0.207 0.000 0.919 7 K CB 0.580 33.041 32.500 -0.065 0.000 1.045 7 K HN 0.091 nan 8.250 nan 0.000 0.471 8 H N 1.789 120.847 119.070 -0.021 0.000 2.467 8 H HA 0.263 4.817 4.556 -0.003 0.000 0.331 8 H C -0.259 175.078 175.328 0.015 0.000 1.120 8 H CA -0.340 55.704 56.048 -0.007 0.000 1.270 8 H CB 1.035 30.791 29.762 -0.011 0.000 1.466 8 H HN 0.249 nan 8.280 nan 0.000 0.504 9 I N 5.032 125.694 120.570 0.153 0.000 2.460 9 I HA 0.113 4.282 4.170 -0.003 0.000 0.277 9 I C 0.842 177.027 176.117 0.114 0.000 1.057 9 I CA 0.151 61.522 61.300 0.119 0.000 1.179 9 I CB 0.164 38.237 38.000 0.122 0.000 1.329 9 I HN 0.568 nan 8.210 nan 0.000 0.478 10 I N 2.079 122.705 120.570 0.094 0.000 3.812 10 I HA 0.095 4.263 4.170 -0.003 0.000 0.292 10 I C 0.946 177.109 176.117 0.077 0.000 1.206 10 I CA 0.532 61.875 61.300 0.073 0.000 1.370 10 I CB 0.615 38.636 38.000 0.036 0.000 1.328 10 I HN 0.451 nan 8.210 nan 0.000 0.453 11 S N -0.306 115.438 115.700 0.074 0.000 2.548 11 S HA 0.367 4.836 4.470 -0.003 0.000 0.286 11 S C 0.392 175.040 174.600 0.081 0.000 1.098 11 S CA -0.551 57.694 58.200 0.076 0.000 0.930 11 S CB 1.665 64.899 63.200 0.057 0.000 1.070 11 S HN 0.144 nan 8.310 nan 0.000 0.480 12 I N 4.113 124.737 120.570 0.090 0.000 2.614 12 I HA -0.002 4.166 4.170 -0.003 0.000 0.258 12 I C 2.010 178.171 176.117 0.072 0.000 1.189 12 I CA 1.226 62.579 61.300 0.088 0.000 1.462 12 I CB -0.494 37.564 38.000 0.097 0.000 1.092 12 I HN 0.790 nan 8.210 nan 0.000 0.442 13 N N 0.401 119.139 118.700 0.064 0.000 2.223 13 N HA -0.173 4.566 4.740 -0.003 0.000 0.185 13 N C 0.601 176.134 175.510 0.037 0.000 1.016 13 N CA 1.278 54.356 53.050 0.048 0.000 0.863 13 N CB 0.028 38.541 38.487 0.043 0.000 0.983 13 N HN 0.370 nan 8.380 nan 0.000 0.429 14 D N 0.320 120.745 120.400 0.042 0.000 2.340 14 D HA 0.120 4.758 4.640 -0.003 0.000 0.220 14 D C -0.024 176.300 176.300 0.041 0.000 1.039 14 D CA 0.325 54.348 54.000 0.038 0.000 0.866 14 D CB 0.338 41.163 40.800 0.042 0.000 0.913 14 D HN 0.249 nan 8.370 nan 0.000 0.523 15 L N 0.994 122.245 121.223 0.047 0.000 2.313 15 L HA 0.290 4.628 4.340 -0.003 0.000 0.283 15 L C 0.791 177.681 176.870 0.032 0.000 1.013 15 L CA -0.817 54.052 54.840 0.048 0.000 0.816 15 L CB 1.791 43.890 42.059 0.067 0.000 1.236 15 L HN -0.155 nan 8.230 nan 0.000 0.419 16 S N 2.342 118.052 115.700 0.018 0.000 2.596 16 S HA 0.143 4.611 4.470 -0.003 0.000 0.260 16 S C 1.121 175.706 174.600 -0.026 0.000 1.336 16 S CA -0.405 57.788 58.200 -0.011 0.000 0.993 16 S CB 1.137 64.332 63.200 -0.010 0.000 0.923 16 S HN 0.778 nan 8.310 nan 0.000 0.567 17 R N 0.433 120.871 120.500 -0.104 0.000 2.091 17 R HA -0.164 4.174 4.340 -0.003 0.000 0.238 17 R C 1.144 177.422 176.300 -0.036 0.000 1.136 17 R CA 2.137 58.111 56.100 -0.210 0.000 0.959 17 R CB -0.669 29.405 30.300 -0.377 0.000 0.856 17 R HN 0.761 nan 8.270 nan 0.000 0.437 18 D N 0.578 120.968 120.400 -0.018 0.000 2.097 18 D HA -0.149 4.489 4.640 -0.003 0.000 0.195 18 D C 1.509 177.843 176.300 0.056 0.000 0.989 18 D CA 1.268 55.285 54.000 0.029 0.000 0.827 18 D CB -0.403 40.405 40.800 0.015 0.000 0.966 18 D HN 0.286 nan 8.370 nan 0.000 0.456 19 D N 0.439 120.868 120.400 0.049 0.000 2.117 19 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 19 D C 2.402 178.755 176.300 0.089 0.000 0.987 19 D CA 0.329 54.366 54.000 0.062 0.000 0.829 19 D CB -0.275 40.557 40.800 0.054 0.000 0.961 19 D HN 0.244 nan 8.370 nan 0.000 0.460 20 L N 0.901 122.195 121.223 0.118 0.000 2.079 20 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 20 L C 2.085 179.068 176.870 0.189 0.000 1.081 20 L CA 0.947 55.893 54.840 0.177 0.000 0.752 20 L CB -0.400 41.832 42.059 0.289 0.000 0.896 20 L HN 0.065 nan 8.230 nan 0.000 0.433 21 N N -0.119 118.697 118.700 0.193 0.000 2.354 21 N HA -0.113 4.626 4.740 -0.003 0.000 0.179 21 N C 1.858 177.431 175.510 0.104 0.000 1.021 21 N CA 0.739 53.891 53.050 0.171 0.000 0.887 21 N CB 0.129 38.724 38.487 0.179 0.000 0.974 21 N HN 0.202 nan 8.380 nan 0.000 0.437 22 L N 1.373 122.647 121.223 0.084 0.000 2.056 22 L HA -0.052 4.286 4.340 -0.003 0.000 0.207 22 L C 2.070 178.966 176.870 0.044 0.000 1.078 22 L CA 1.242 56.117 54.840 0.058 0.000 0.749 22 L CB -0.512 41.579 42.059 0.054 0.000 0.901 22 L HN -0.170 nan 8.230 nan 0.000 0.433 23 V N -0.447 119.498 119.914 0.051 0.000 2.295 23 V HA -0.279 3.840 4.120 -0.003 0.000 0.246 23 V C 2.544 178.629 176.094 -0.014 0.000 1.049 23 V CA 1.757 64.073 62.300 0.026 0.000 1.024 23 V CB -0.631 31.218 31.823 0.043 0.000 0.648 23 V HN 0.369 nan 8.190 nan 0.000 0.447 24 L N 0.219 121.454 121.223 0.021 0.000 2.141 24 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 24 L C 2.541 179.410 176.870 -0.002 0.000 1.094 24 L CA 2.066 56.913 54.840 0.013 0.000 0.763 24 L CB -1.202 40.931 42.059 0.124 0.000 0.908 24 L HN 0.284 nan 8.230 nan 0.000 0.437 25 A N -1.052 121.785 122.820 0.027 0.000 1.845 25 A HA -0.218 4.100 4.320 -0.003 0.000 0.215 25 A C 2.352 179.928 177.584 -0.014 0.000 1.195 25 A CA 2.375 54.427 52.037 0.025 0.000 0.616 25 A CB -1.168 17.853 19.000 0.035 0.000 0.832 25 A HN 0.413 nan 8.150 nan 0.000 0.443 26 T N 0.725 115.266 114.554 -0.022 0.000 2.699 26 T HA -0.156 4.192 4.350 -0.003 0.000 0.268 26 T C 2.111 176.765 174.700 -0.076 0.000 1.036 26 T CA 1.944 64.025 62.100 -0.031 0.000 1.147 26 T CB -0.565 68.294 68.868 -0.014 0.000 0.862 26 T HN 0.631 nan 8.240 nan 0.000 0.446 27 A N 1.184 123.903 122.820 -0.169 0.000 2.015 27 A HA 0.270 4.589 4.320 -0.003 0.000 0.219 27 A C 2.620 180.010 177.584 -0.322 0.000 1.163 27 A CA 1.595 53.455 52.037 -0.294 0.000 0.646 27 A CB -0.915 17.735 19.000 -0.585 0.000 0.806 27 A HN 0.529 nan 8.150 nan 0.000 0.448 28 A N 0.036 122.726 122.820 -0.218 0.000 1.930 28 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 28 A C 2.100 179.653 177.584 -0.052 0.000 1.175 28 A CA 1.494 53.518 52.037 -0.023 0.000 0.627 28 A CB -0.298 18.765 19.000 0.107 0.000 0.815 28 A HN 0.463 nan 8.150 nan 0.000 0.443 29 K N -0.188 120.184 120.400 -0.046 0.000 2.026 29 K HA -0.045 4.273 4.320 -0.003 0.000 0.208 29 K C 1.856 178.433 176.600 -0.038 0.000 1.048 29 K CA 1.293 57.561 56.287 -0.031 0.000 0.929 29 K CB -0.506 31.985 32.500 -0.015 0.000 0.713 29 K HN 0.483 nan 8.250 nan 0.000 0.439 30 L N 1.203 122.409 121.223 -0.028 0.000 2.141 30 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 30 L C 2.683 179.533 176.870 -0.034 0.000 1.094 30 L CA 1.015 55.867 54.840 0.021 0.000 0.763 30 L CB -0.301 41.816 42.059 0.097 0.000 0.908 30 L HN 0.191 nan 8.230 nan 0.000 0.437 31 K N 0.454 120.708 120.400 -0.244 0.000 2.025 31 K HA -0.163 4.156 4.320 -0.003 0.000 0.207 31 K C 2.160 178.554 176.600 -0.343 0.000 1.049 31 K CA 1.324 57.172 56.287 -0.732 0.000 0.933 31 K CB -0.058 31.892 32.500 -0.916 0.000 0.714 31 K HN 0.241 nan 8.250 nan 0.000 0.438 32 A N 1.118 123.830 122.820 -0.181 0.000 1.873 32 A HA -0.057 4.262 4.320 -0.003 0.000 0.215 32 A C 0.415 177.967 177.584 -0.055 0.000 1.186 32 A CA 1.204 53.183 52.037 -0.096 0.000 0.616 32 A CB -0.098 18.869 19.000 -0.055 0.000 0.823 32 A HN 0.383 nan 8.150 nan 0.000 0.442 33 N N 0.475 119.154 118.700 -0.035 0.000 2.664 33 N HA 0.289 5.028 4.740 -0.003 0.000 0.257 33 N C -3.227 172.287 175.510 0.007 0.000 1.108 33 N CA -1.027 52.017 53.050 -0.009 0.000 0.822 33 N CB 1.525 40.010 38.487 -0.005 0.000 1.199 33 N HN 0.261 nan 8.380 nan 0.000 0.529 34 P HA 0.125 nan 4.420 nan 0.000 0.271 34 P C -0.735 176.590 177.300 0.042 0.000 1.218 34 P CA -0.121 63.010 63.100 0.053 0.000 0.780 34 P CB 1.246 32.993 31.700 0.078 0.000 0.901 35 Q N 2.692 122.520 119.800 0.046 0.000 2.798 35 Q HA 0.229 4.567 4.340 -0.003 0.000 0.250 35 Q C -1.655 174.365 176.000 0.033 0.000 1.006 35 Q CA -1.477 54.345 55.803 0.032 0.000 0.759 35 Q CB 1.364 30.116 28.738 0.024 0.000 1.201 35 Q HN 0.375 nan 8.270 nan 0.000 0.486 36 P HA -0.103 nan 4.420 nan 0.000 0.244 36 P C -0.203 177.109 177.300 0.018 0.000 1.211 36 P CA 0.851 63.971 63.100 0.033 0.000 0.760 36 P CB 0.444 32.165 31.700 0.035 0.000 0.961 37 E N -1.366 118.837 120.200 0.004 0.000 2.758 37 E HA 0.093 4.441 4.350 -0.003 0.000 0.215 37 E C 1.238 177.821 176.600 -0.028 0.000 0.985 37 E CA -0.290 56.098 56.400 -0.020 0.000 1.102 37 E CB 0.007 29.690 29.700 -0.028 0.000 1.042 37 E HN -0.036 nan 8.360 nan 0.000 0.480 38 L N 0.418 121.638 121.223 -0.005 0.000 2.042 38 L HA -0.094 4.245 4.340 -0.003 0.000 0.210 38 L C 1.125 177.994 176.870 -0.003 0.000 1.076 38 L CA 1.899 56.739 54.840 0.001 0.000 0.749 38 L CB 0.121 42.191 42.059 0.019 0.000 0.893 38 L HN 0.183 nan 8.230 nan 0.000 0.432 39 L N -0.217 121.005 121.223 -0.001 0.000 3.062 39 L HA 0.188 4.527 4.340 -0.003 0.000 0.255 39 L C 0.396 177.251 176.870 -0.024 0.000 1.274 39 L CA -0.384 54.460 54.840 0.007 0.000 1.047 39 L CB -0.196 41.880 42.059 0.028 0.000 1.402 39 L HN 0.067 nan 8.230 nan 0.000 0.550 40 K N 0.528 120.870 120.400 -0.097 0.000 2.484 40 K HA -0.053 4.265 4.320 -0.003 0.000 0.280 40 K C 0.426 176.861 176.600 -0.274 0.000 1.013 40 K CA 0.703 56.852 56.287 -0.230 0.000 1.029 40 K CB 0.023 32.300 32.500 -0.372 0.000 0.902 40 K HN 0.337 nan 8.250 nan 0.000 0.481 41 H N -0.281 118.812 119.070 0.040 0.000 3.642 41 H HA -0.196 4.358 4.556 -0.003 0.000 0.185 41 H C -0.516 174.835 175.328 0.039 0.000 0.992 41 H CA 0.893 56.963 56.048 0.037 0.000 1.216 41 H CB -0.871 28.910 29.762 0.033 0.000 1.055 41 H HN 0.508 nan 8.280 nan 0.000 0.351 42 K N 1.218 121.686 120.400 0.114 0.000 2.118 42 K HA 0.531 4.849 4.320 -0.003 0.000 0.264 42 K C -0.392 176.253 176.600 0.074 0.000 1.000 42 K CA -0.349 55.991 56.287 0.088 0.000 0.929 42 K CB 1.795 34.334 32.500 0.065 0.000 1.021 42 K HN -0.063 nan 8.250 nan 0.000 0.463 43 V N 4.496 124.449 119.914 0.065 0.000 2.409 43 V HA 0.307 4.426 4.120 -0.003 0.000 0.290 43 V C -0.714 175.405 176.094 0.042 0.000 1.017 43 V CA -0.829 61.503 62.300 0.054 0.000 0.841 43 V CB 1.142 33.002 31.823 0.061 0.000 1.003 43 V HN 0.558 nan 8.190 nan 0.000 0.426 44 I N 3.805 124.387 120.570 0.019 0.000 2.488 44 I HA 0.701 4.869 4.170 -0.003 0.000 0.299 44 I C 0.655 176.768 176.117 -0.006 0.000 0.984 44 I CA -0.004 61.297 61.300 0.002 0.000 1.250 44 I CB 1.682 39.671 38.000 -0.018 0.000 1.389 44 I HN 0.660 nan 8.210 nan 0.000 0.488 45 A N 3.401 126.212 122.820 -0.015 0.000 2.292 45 A HA 0.625 4.943 4.320 -0.003 0.000 0.319 45 A C -0.110 177.409 177.584 -0.107 0.000 1.206 45 A CA -0.395 51.624 52.037 -0.030 0.000 0.835 45 A CB 0.818 19.822 19.000 0.005 0.000 1.164 45 A HN 0.591 nan 8.150 nan 0.000 0.505 46 S N 2.147 117.766 115.700 -0.136 0.000 2.475 46 S HA 0.283 4.751 4.470 -0.003 0.000 0.249 46 S C -0.523 173.886 174.600 -0.319 0.000 1.298 46 S CA -0.466 57.664 58.200 -0.116 0.000 1.125 46 S CB -0.744 62.448 63.200 -0.014 0.000 1.054 46 S HN 0.698 nan 8.310 nan 0.000 0.484 47 C N 5.725 124.693 119.300 -0.555 0.000 2.365 47 C HA 0.368 4.826 4.460 -0.003 0.000 0.412 47 C C -0.071 174.310 174.990 -1.014 0.000 1.023 47 C CA -0.677 57.678 59.018 -1.104 0.000 1.287 47 C CB -2.477 24.853 27.740 -0.683 0.000 1.675 47 C HN 0.756 nan 8.230 nan 0.000 0.520 48 F N 2.492 121.931 119.950 -0.853 0.000 2.406 48 F HA 0.300 4.825 4.527 -0.003 0.000 0.358 48 F C 0.895 176.580 175.800 -0.191 0.000 1.161 48 F CA -0.891 56.897 58.000 -0.352 0.000 1.185 48 F CB -0.089 38.780 39.000 -0.220 0.000 1.421 48 F HN 0.513 nan 8.300 nan 0.000 0.576 49 F N 0.337 120.304 119.950 0.029 0.000 2.699 49 F HA -0.033 4.492 4.527 -0.003 0.000 0.298 49 F C 1.125 176.946 175.800 0.035 0.000 1.154 49 F CA 0.445 58.527 58.000 0.137 0.000 1.457 49 F CB -0.087 38.955 39.000 0.070 0.000 1.106 49 F HN 0.310 nan 8.300 nan 0.000 0.585 50 E N 0.691 121.002 120.200 0.185 0.000 2.263 50 E HA 0.590 4.939 4.350 -0.003 0.000 0.268 50 E C -1.071 175.646 176.600 0.195 0.000 0.884 50 E CA -0.887 55.589 56.400 0.127 0.000 0.766 50 E CB 1.636 31.374 29.700 0.063 0.000 1.196 50 E HN -0.006 nan 8.360 nan 0.000 0.416 51 A N 2.918 125.829 122.820 0.152 0.000 2.371 51 A HA 0.479 4.798 4.320 -0.003 0.000 0.257 51 A C -0.171 177.498 177.584 0.141 0.000 1.089 51 A CA -0.066 52.057 52.037 0.144 0.000 0.794 51 A CB 0.996 20.043 19.000 0.077 0.000 1.029 51 A HN 0.417 nan 8.150 nan 0.000 0.488 52 S N 0.807 116.581 115.700 0.124 0.000 2.387 52 S HA 0.305 4.773 4.470 -0.003 0.000 0.211 52 S C 0.719 175.305 174.600 -0.023 0.000 1.055 52 S CA 0.133 58.393 58.200 0.099 0.000 1.133 52 S CB 0.003 63.329 63.200 0.210 0.000 1.235 52 S HN 1.278 nan 8.310 nan 0.000 0.425 53 T N 1.944 116.475 114.554 -0.037 0.000 2.904 53 T HA 0.010 4.358 4.350 -0.003 0.000 0.267 53 T C 1.764 176.421 174.700 -0.071 0.000 1.059 53 T CA 0.576 62.618 62.100 -0.096 0.000 1.137 53 T CB -0.256 68.576 68.868 -0.060 0.000 0.879 53 T HN 0.550 nan 8.240 nan 0.000 0.467 54 R N 0.801 121.298 120.500 -0.005 0.000 2.083 54 R HA -0.089 4.249 4.340 -0.003 0.000 0.237 54 R C 2.591 178.916 176.300 0.042 0.000 1.137 54 R CA 2.031 58.144 56.100 0.023 0.000 0.951 54 R CB -0.706 29.629 30.300 0.057 0.000 0.851 54 R HN 0.403 nan 8.270 nan 0.000 0.434 55 T N -0.156 114.458 114.554 0.099 0.000 2.857 55 T HA -0.096 4.252 4.350 -0.003 0.000 0.266 55 T C 1.709 176.506 174.700 0.162 0.000 1.048 55 T CA 1.027 63.261 62.100 0.223 0.000 1.139 55 T CB -0.121 68.987 68.868 0.401 0.000 0.874 55 T HN 0.270 nan 8.240 nan 0.000 0.455 56 R N 0.558 120.922 120.500 -0.227 0.000 2.075 56 R HA 0.049 4.387 4.340 -0.003 0.000 0.232 56 R C 2.301 178.494 176.300 -0.177 0.000 1.126 56 R CA 1.036 56.777 56.100 -0.599 0.000 0.963 56 R CB -0.335 29.328 30.300 -1.061 0.000 0.858 56 R HN 0.360 nan 8.270 nan 0.000 0.435 57 L N -0.036 121.122 121.223 -0.108 0.000 2.141 57 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 57 L C 2.619 179.493 176.870 0.005 0.000 1.094 57 L CA 1.087 55.904 54.840 -0.040 0.000 0.763 57 L CB -0.467 41.571 42.059 -0.035 0.000 0.908 57 L HN 0.250 nan 8.230 nan 0.000 0.437 58 S N -0.087 115.622 115.700 0.015 0.000 2.356 58 S HA -0.152 4.316 4.470 -0.003 0.000 0.223 58 S C 1.950 176.554 174.600 0.007 0.000 1.032 58 S CA 1.227 59.413 58.200 -0.023 0.000 1.005 58 S CB -0.234 62.938 63.200 -0.046 0.000 0.867 58 S HN 0.271 nan 8.310 nan 0.000 0.449 59 F N 1.910 121.861 119.950 0.001 0.000 2.113 59 F HA 0.043 4.568 4.527 -0.003 0.000 0.297 59 F C 2.586 178.366 175.800 -0.033 0.000 1.103 59 F CA 1.601 59.611 58.000 0.017 0.000 1.248 59 F CB -0.492 38.567 39.000 0.098 0.000 0.999 59 F HN 0.305 nan 8.300 nan 0.000 0.475 60 E N -0.812 119.481 120.200 0.154 0.000 2.110 60 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 60 E C 2.097 178.697 176.600 0.000 0.000 0.988 60 E CA 1.775 58.172 56.400 -0.005 0.000 0.804 60 E CB -0.393 29.297 29.700 -0.015 0.000 0.745 60 E HN 0.339 nan 8.360 nan 0.000 0.458 61 T N 0.792 115.386 114.554 0.068 0.000 2.746 61 T HA -0.131 4.218 4.350 -0.003 0.000 0.267 61 T C 2.139 176.858 174.700 0.031 0.000 1.039 61 T CA 1.335 63.482 62.100 0.077 0.000 1.142 61 T CB -0.213 68.668 68.868 0.022 0.000 0.866 61 T HN 0.051 nan 8.240 nan 0.000 0.444 62 S N 1.221 116.919 115.700 -0.004 0.000 2.387 62 S HA -0.081 4.388 4.470 -0.003 0.000 0.230 62 S C 2.056 176.668 174.600 0.020 0.000 1.035 62 S CA 1.238 59.429 58.200 -0.015 0.000 1.014 62 S CB -0.383 62.804 63.200 -0.022 0.000 0.836 62 S HN 0.428 nan 8.310 nan 0.000 0.466 63 M N 0.145 119.746 119.600 0.003 0.000 2.123 63 M HA -0.056 4.423 4.480 -0.003 0.000 0.263 63 M C 2.004 178.274 176.300 -0.050 0.000 1.069 63 M CA 1.209 56.479 55.300 -0.051 0.000 1.133 63 M CB -0.370 32.137 32.600 -0.155 0.000 1.356 63 M HN 0.285 nan 8.290 nan 0.000 0.415 64 H N -0.105 118.986 119.070 0.034 0.000 2.470 64 H HA 0.080 4.634 4.556 -0.003 0.000 0.289 64 H C 1.881 177.220 175.328 0.018 0.000 1.033 64 H CA 0.949 57.011 56.048 0.023 0.000 1.331 64 H CB -0.130 29.641 29.762 0.015 0.000 1.414 64 H HN 0.307 nan 8.280 nan 0.000 0.545 65 R N 0.595 121.170 120.500 0.124 0.000 2.280 65 R HA 0.024 4.362 4.340 -0.003 0.000 0.207 65 R C 1.128 177.470 176.300 0.071 0.000 1.043 65 R CA 0.389 56.539 56.100 0.083 0.000 1.006 65 R CB 0.117 30.451 30.300 0.057 0.000 0.885 65 R HN 0.280 nan 8.270 nan 0.000 0.467 66 L N -0.539 120.722 121.223 0.065 0.000 2.857 66 L HA 0.275 4.613 4.340 -0.003 0.000 0.249 66 L C 0.857 177.752 176.870 0.043 0.000 1.172 66 L CA 0.025 54.895 54.840 0.049 0.000 0.980 66 L CB 0.736 42.822 42.059 0.044 0.000 1.299 66 L HN 0.255 nan 8.230 nan 0.000 0.535 67 G N 0.461 109.300 108.800 0.064 0.000 2.143 67 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.248 67 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.248 67 G C 0.319 175.257 174.900 0.064 0.000 0.991 67 G CA 0.164 45.300 45.100 0.060 0.000 0.689 67 G HN 0.500 nan 8.290 nan 0.000 0.522 68 A N -0.389 122.470 122.820 0.065 0.000 2.279 68 A HA 0.863 5.181 4.320 -0.003 0.000 0.303 68 A C 0.784 178.410 177.584 0.069 0.000 1.108 68 A CA 0.610 52.676 52.037 0.047 0.000 0.830 68 A CB 0.952 19.962 19.000 0.016 0.000 1.106 68 A HN 0.902 nan 8.150 nan 0.000 0.493 69 S N -1.009 114.730 115.700 0.066 0.000 2.632 69 S HA 0.554 5.022 4.470 -0.003 0.000 0.271 69 S C -0.449 174.161 174.600 0.016 0.000 1.260 69 S CA -0.343 57.904 58.200 0.079 0.000 1.010 69 S CB 0.969 64.218 63.200 0.081 0.000 0.965 69 S HN 0.627 nan 8.310 nan 0.000 0.534 70 V N 2.888 122.822 119.914 0.033 0.000 2.623 70 V HA 0.574 4.693 4.120 -0.003 0.000 0.304 70 V C -0.414 175.695 176.094 0.025 0.000 1.054 70 V CA -0.732 61.558 62.300 -0.018 0.000 0.882 70 V CB 1.575 33.333 31.823 -0.107 0.000 1.002 70 V HN 0.739 nan 8.190 nan 0.000 0.424 71 V N 1.564 121.490 119.914 0.021 0.000 2.960 71 V HA 1.168 5.286 4.120 -0.003 0.000 0.315 71 V C 0.198 176.308 176.094 0.025 0.000 1.087 71 V CA 0.204 62.529 62.300 0.041 0.000 0.982 71 V CB 1.495 33.355 31.823 0.061 0.000 1.039 71 V HN 1.416 nan 8.190 nan 0.000 0.437 72 G N 1.269 110.099 108.800 0.050 0.000 2.404 72 G HA2 0.614 4.572 3.960 -0.003 0.000 0.253 72 G HA3 0.614 4.572 3.960 -0.003 0.000 0.253 72 G C -1.377 173.564 174.900 0.069 0.000 1.253 72 G CA 0.093 45.172 45.100 -0.035 0.000 0.917 72 G HN 2.140 nan 8.290 nan 0.000 0.480 73 F N -2.207 117.729 119.950 -0.023 0.000 2.926 73 F HA 0.900 5.425 4.527 -0.003 0.000 0.321 73 F C -0.466 175.337 175.800 0.005 0.000 1.168 73 F CA -0.537 57.446 58.000 -0.029 0.000 0.890 73 F CB 1.130 40.094 39.000 -0.061 0.000 1.357 73 F HN 0.965 nan 8.300 nan 0.000 0.468 74 S N -0.772 115.042 115.700 0.189 0.000 2.740 74 S HA 0.647 5.115 4.470 -0.003 0.000 0.300 74 S C -2.016 172.732 174.600 0.246 0.000 1.147 74 S CA -0.251 58.050 58.200 0.168 0.000 0.871 74 S CB 1.824 65.062 63.200 0.063 0.000 1.173 74 S HN 0.932 nan 8.310 nan 0.000 0.510 75 D N 0.983 121.495 120.400 0.187 0.000 3.602 75 D HA 0.212 4.851 4.640 -0.003 0.000 0.275 75 D C -1.238 175.123 176.300 0.102 0.000 1.348 75 D CA -0.221 53.872 54.000 0.156 0.000 0.768 75 D CB 0.021 40.951 40.800 0.216 0.000 1.373 75 D HN 0.317 nan 8.370 nan 0.000 0.683 76 S N 0.765 116.510 115.700 0.075 0.000 2.455 76 S HA 0.525 4.993 4.470 -0.003 0.000 0.278 76 S C 1.105 175.728 174.600 0.039 0.000 1.216 76 S CA -0.078 58.152 58.200 0.051 0.000 1.055 76 S CB 1.226 64.449 63.200 0.039 0.000 0.939 76 S HN 0.798 nan 8.310 nan 0.000 0.494 77 A N 2.743 125.581 122.820 0.031 0.000 2.596 77 A HA -0.230 4.089 4.320 -0.003 0.000 0.300 77 A C 0.637 178.233 177.584 0.019 0.000 1.495 77 A CA 1.198 53.247 52.037 0.021 0.000 0.769 77 A CB -1.977 17.031 19.000 0.013 0.000 1.047 77 A HN 0.892 nan 8.150 nan 0.000 0.436 78 N N -1.684 117.030 118.700 0.024 0.000 3.680 78 N HA 0.327 5.066 4.740 -0.003 0.000 0.336 78 N C -0.209 175.299 175.510 -0.003 0.000 1.502 78 N CA -0.036 53.023 53.050 0.014 0.000 0.658 78 N CB 0.679 39.181 38.487 0.025 0.000 3.070 78 N HN 0.639 nan 8.380 nan 0.000 0.554 79 T N 1.015 115.556 114.554 -0.023 0.000 2.367 79 T HA -0.122 4.227 4.350 -0.003 0.000 0.207 79 T C 1.129 175.734 174.700 -0.159 0.000 1.065 79 T CA 0.619 62.668 62.100 -0.086 0.000 1.252 79 T CB -0.543 68.271 68.868 -0.090 0.000 1.023 79 T HN 0.504 nan 8.240 nan 0.000 0.462 80 S N 1.634 117.262 115.700 -0.119 0.000 2.622 80 S HA -0.221 4.247 4.470 -0.003 0.000 0.317 80 S C 0.870 175.407 174.600 -0.106 0.000 1.271 80 S CA 1.288 59.426 58.200 -0.103 0.000 1.095 80 S CB -0.598 62.549 63.200 -0.088 0.000 0.949 80 S HN 0.656 nan 8.310 nan 0.000 0.467 81 L N 0.317 121.428 121.223 -0.187 0.000 2.350 81 L HA 0.591 4.929 4.340 -0.003 0.000 0.275 81 L C 1.447 178.372 176.870 0.091 0.000 1.099 81 L CA 1.253 56.047 54.840 -0.076 0.000 0.808 81 L CB 0.588 42.556 42.059 -0.153 0.000 1.149 81 L HN 0.305 nan 8.230 nan 0.000 0.442 82 G N 1.837 110.683 108.800 0.076 0.000 2.268 82 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.240 82 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.240 82 G C 1.234 176.135 174.900 0.002 0.000 1.010 82 G CA 0.872 45.995 45.100 0.037 0.000 0.618 82 G HN 0.809 nan 8.290 nan 0.000 0.516 83 K N -0.440 119.959 120.400 -0.001 0.000 8.495 83 K HA -0.423 3.895 4.320 -0.003 0.000 0.489 83 K C 0.562 177.155 176.600 -0.013 0.000 0.578 83 K CA 3.197 59.476 56.287 -0.013 0.000 1.596 83 K CB -0.725 31.762 32.500 -0.021 0.000 0.959 83 K HN 1.539 nan 8.250 nan 0.000 1.022 84 K N -1.892 118.497 120.400 -0.018 0.000 1.077 84 K HA 0.000 4.318 4.320 -0.003 0.000 1.061 84 K C -0.151 176.435 176.600 -0.023 0.000 0.547 84 K CA 0.638 56.913 56.287 -0.020 0.000 0.765 84 K CB -1.081 31.410 32.500 -0.016 0.000 3.538 84 K HN 0.896 nan 8.250 nan 0.000 0.099 85 G N 2.861 111.644 108.800 -0.030 0.000 2.604 85 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.205 85 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.205 85 G C -0.381 174.495 174.900 -0.040 0.000 1.186 85 G CA 0.269 45.350 45.100 -0.031 0.000 0.753 85 G HN 0.689 nan 8.290 nan 0.000 0.526 86 E N 3.197 123.374 120.200 -0.039 0.000 2.265 86 E HA 0.504 4.852 4.350 -0.003 0.000 0.272 86 E C 1.021 177.580 176.600 -0.068 0.000 1.067 86 E CA 0.573 56.944 56.400 -0.047 0.000 0.900 86 E CB 0.097 29.777 29.700 -0.034 0.000 1.017 86 E HN 0.713 nan 8.360 nan 0.000 0.431 87 T N 2.260 116.755 114.554 -0.100 0.000 2.813 87 T HA 0.058 4.407 4.350 -0.003 0.000 0.297 87 T C 1.162 175.752 174.700 -0.183 0.000 1.036 87 T CA -0.522 61.489 62.100 -0.148 0.000 1.044 87 T CB 0.715 69.469 68.868 -0.190 0.000 0.993 87 T HN 0.511 nan 8.240 nan 0.000 0.535 88 L N 1.833 122.914 121.223 -0.238 0.000 2.027 88 L HA 0.129 4.468 4.340 -0.003 0.000 0.206 88 L C 2.794 179.466 176.870 -0.329 0.000 1.074 88 L CA 2.265 56.939 54.840 -0.276 0.000 0.745 88 L CB -1.595 40.242 42.059 -0.370 0.000 0.898 88 L HN 0.932 nan 8.230 nan 0.000 0.433 89 A N -0.719 121.774 122.820 -0.545 0.000 2.009 89 A HA -0.293 4.025 4.320 -0.003 0.000 0.222 89 A C 1.925 179.166 177.584 -0.571 0.000 1.175 89 A CA 2.329 53.756 52.037 -1.017 0.000 0.651 89 A CB -0.875 17.138 19.000 -1.644 0.000 0.815 89 A HN 0.599 nan 8.150 nan 0.000 0.459 90 D N -1.730 118.478 120.400 -0.320 0.000 2.305 90 D HA 0.016 4.654 4.640 -0.003 0.000 0.206 90 D C 1.968 178.206 176.300 -0.104 0.000 0.974 90 D CA 1.308 55.208 54.000 -0.167 0.000 0.871 90 D CB -0.347 40.381 40.800 -0.119 0.000 0.947 90 D HN 0.404 nan 8.370 nan 0.000 0.516 91 T N 1.414 115.916 114.554 -0.087 0.000 2.701 91 T HA -0.073 4.275 4.350 -0.003 0.000 0.263 91 T C 1.970 176.666 174.700 -0.007 0.000 1.040 91 T CA 0.491 62.587 62.100 -0.006 0.000 1.147 91 T CB 0.068 68.984 68.868 0.081 0.000 0.865 91 T HN 0.051 nan 8.240 nan 0.000 0.426 92 I N 1.836 122.399 120.570 -0.012 0.000 2.142 92 I HA -0.116 4.052 4.170 -0.003 0.000 0.240 92 I C 2.666 178.781 176.117 -0.003 0.000 1.078 92 I CA 1.255 62.565 61.300 0.017 0.000 1.343 92 I CB -1.619 36.404 38.000 0.038 0.000 1.046 92 I HN 0.184 nan 8.210 nan 0.000 0.405 93 S N 0.749 116.453 115.700 0.007 0.000 2.392 93 S HA -0.146 4.323 4.470 -0.003 0.000 0.232 93 S C 2.207 176.765 174.600 -0.068 0.000 1.041 93 S CA 1.362 59.576 58.200 0.023 0.000 1.026 93 S CB -0.416 62.815 63.200 0.052 0.000 0.845 93 S HN 0.283 nan 8.310 nan 0.000 0.465 94 V N 1.442 121.277 119.914 -0.132 0.000 2.346 94 V HA -0.019 4.099 4.120 -0.003 0.000 0.244 94 V C 2.022 177.785 176.094 -0.551 0.000 1.037 94 V CA 1.234 63.370 62.300 -0.273 0.000 1.029 94 V CB -0.508 31.183 31.823 -0.220 0.000 0.663 94 V HN 0.429 nan 8.190 nan 0.000 0.454 95 I N 1.294 121.618 120.570 -0.410 0.000 2.394 95 I HA -0.172 3.996 4.170 -0.003 0.000 0.251 95 I C 2.274 178.252 176.117 -0.232 0.000 1.136 95 I CA 1.626 62.673 61.300 -0.421 0.000 1.425 95 I CB -0.335 37.625 38.000 -0.066 0.000 1.079 95 I HN 0.429 nan 8.210 nan 0.000 0.425 96 S N -0.639 114.991 115.700 -0.117 0.000 2.660 96 S HA -0.060 4.408 4.470 -0.003 0.000 0.228 96 S C 1.595 176.183 174.600 -0.019 0.000 0.966 96 S CA 0.828 59.010 58.200 -0.029 0.000 0.940 96 S CB -0.921 62.286 63.200 0.011 0.000 0.773 96 S HN 0.578 nan 8.310 nan 0.000 0.535 97 T N -2.842 111.665 114.554 -0.078 0.000 3.060 97 T HA 0.243 4.591 4.350 -0.003 0.000 0.249 97 T C 0.991 175.801 174.700 0.183 0.000 1.079 97 T CA -0.162 61.953 62.100 0.024 0.000 1.013 97 T CB -0.343 68.538 68.868 0.022 0.000 0.975 97 T HN 0.409 nan 8.240 nan 0.000 0.518 98 Y N 1.823 122.147 120.300 0.039 0.000 2.559 98 Y HA 0.493 5.041 4.550 -0.003 0.000 0.279 98 Y C 1.268 177.189 175.900 0.035 0.000 1.117 98 Y CA -1.204 56.918 58.100 0.036 0.000 1.263 98 Y CB -0.248 38.236 38.460 0.040 0.000 1.230 98 Y HN 0.279 nan 8.280 nan 0.000 0.528 99 V N -2.600 117.431 119.914 0.196 0.000 3.166 99 V HA 0.521 4.639 4.120 -0.003 0.000 0.317 99 V C 0.237 176.379 176.094 0.081 0.000 1.136 99 V CA -0.750 61.624 62.300 0.124 0.000 1.035 99 V CB 2.148 34.038 31.823 0.111 0.000 1.110 99 V HN -0.051 nan 8.190 nan 0.000 0.450 100 D N 0.713 121.151 120.400 0.064 0.000 2.366 100 D HA 0.502 5.141 4.640 -0.003 0.000 0.205 100 D C 0.566 176.885 176.300 0.031 0.000 1.022 100 D CA 1.459 55.488 54.000 0.048 0.000 0.868 100 D CB 1.253 42.085 40.800 0.053 0.000 0.953 100 D HN 0.984 nan 8.370 nan 0.000 0.514 101 A N 0.189 123.026 122.820 0.028 0.000 2.612 101 A HA 0.663 4.981 4.320 -0.003 0.000 0.293 101 A C -1.628 175.959 177.584 0.005 0.000 1.075 101 A CA -0.590 51.456 52.037 0.016 0.000 0.680 101 A CB 1.296 20.303 19.000 0.013 0.000 1.279 101 A HN 0.006 nan 8.150 nan 0.000 0.411 102 I N 1.477 122.043 120.570 -0.006 0.000 2.468 102 I HA 0.378 4.546 4.170 -0.003 0.000 0.285 102 I C -0.923 175.138 176.117 -0.092 0.000 1.039 102 I CA -0.850 60.428 61.300 -0.037 0.000 1.074 102 I CB 1.960 39.961 38.000 0.001 0.000 1.228 102 I HN 0.356 nan 8.210 nan 0.000 0.436 103 V N 7.557 127.352 119.914 -0.198 0.000 2.439 103 V HA 0.531 4.649 4.120 -0.003 0.000 0.282 103 V C 0.080 175.936 176.094 -0.396 0.000 1.039 103 V CA -0.370 61.711 62.300 -0.365 0.000 0.913 103 V CB 1.507 32.935 31.823 -0.658 0.000 0.983 103 V HN 0.744 nan 8.190 nan 0.000 0.460 104 M N 4.410 123.793 119.600 -0.361 0.000 2.433 104 M HA 0.727 5.205 4.480 -0.003 0.000 0.290 104 M C -1.015 175.059 176.300 -0.377 0.000 1.173 104 M CA -0.808 54.277 55.300 -0.358 0.000 0.905 104 M CB 2.586 35.160 32.600 -0.043 0.000 1.692 104 M HN 0.495 nan 8.290 nan 0.000 0.462 105 R N 1.762 121.978 120.500 -0.474 0.000 2.513 105 R HA 0.590 4.928 4.340 -0.003 0.000 0.301 105 R C -2.093 174.221 176.300 0.022 0.000 0.968 105 R CA -0.403 55.529 56.100 -0.279 0.000 0.872 105 R CB 1.582 31.623 30.300 -0.431 0.000 1.177 105 R HN 1.021 nan 8.270 nan 0.000 0.444 106 H N 4.191 123.247 119.070 -0.022 0.000 2.768 106 H HA 0.383 4.937 4.556 -0.003 0.000 0.371 106 H C -1.918 173.401 175.328 -0.015 0.000 1.151 106 H CA -1.937 54.117 56.048 0.009 0.000 1.165 106 H CB 2.579 32.279 29.762 -0.104 0.000 1.722 106 H HN 0.382 nan 8.280 nan 0.000 0.543 107 P HA -0.037 nan 4.420 nan 0.000 0.242 107 P C -0.506 176.827 177.300 0.055 0.000 1.197 107 P CA 0.674 63.731 63.100 -0.071 0.000 0.765 107 P CB 0.653 32.278 31.700 -0.124 0.000 0.936 108 Q N -0.002 119.963 119.800 0.274 0.000 2.345 108 Q HA 0.325 4.663 4.340 -0.003 0.000 0.268 108 Q C -0.566 175.494 176.000 0.100 0.000 1.054 108 Q CA -0.789 55.114 55.803 0.166 0.000 0.835 108 Q CB 1.772 30.613 28.738 0.172 0.000 1.339 108 Q HN -0.063 nan 8.270 nan 0.000 0.447 109 E N -0.196 120.029 120.200 0.041 0.000 2.366 109 E HA 0.338 4.687 4.350 -0.003 0.000 0.266 109 E C 0.657 177.246 176.600 -0.019 0.000 1.051 109 E CA 1.020 57.431 56.400 0.019 0.000 0.884 109 E CB 0.698 30.411 29.700 0.022 0.000 1.006 109 E HN 0.814 nan 8.360 nan 0.000 0.417 110 G N 1.648 110.432 108.800 -0.027 0.000 2.184 110 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.264 110 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.264 110 G C 1.139 175.979 174.900 -0.101 0.000 0.975 110 G CA 0.727 45.796 45.100 -0.051 0.000 0.642 110 G HN 0.662 nan 8.290 nan 0.000 0.536 111 A N 0.250 122.974 122.820 -0.159 0.000 1.908 111 A HA 0.294 4.612 4.320 -0.003 0.000 0.218 111 A C 2.834 180.293 177.584 -0.209 0.000 1.181 111 A CA 2.800 54.651 52.037 -0.311 0.000 0.627 111 A CB -0.834 17.818 19.000 -0.581 0.000 0.818 111 A HN 1.820 nan 8.150 nan 0.000 0.445 112 A N -0.645 122.102 122.820 -0.122 0.000 1.930 112 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 112 A C 2.205 179.736 177.584 -0.088 0.000 1.175 112 A CA 1.689 53.676 52.037 -0.083 0.000 0.627 112 A CB -0.397 18.578 19.000 -0.042 0.000 0.815 112 A HN 0.543 nan 8.150 nan 0.000 0.443 113 R N -0.637 119.817 120.500 -0.078 0.000 2.075 113 R HA -0.017 4.321 4.340 -0.003 0.000 0.232 113 R C 2.061 178.318 176.300 -0.072 0.000 1.126 113 R CA 1.337 57.389 56.100 -0.081 0.000 0.963 113 R CB -0.464 29.802 30.300 -0.056 0.000 0.858 113 R HN 0.488 nan 8.270 nan 0.000 0.435 114 L N 0.475 121.668 121.223 -0.049 0.000 1.971 114 L HA -0.234 4.104 4.340 -0.003 0.000 0.215 114 L C 2.335 179.271 176.870 0.110 0.000 1.072 114 L CA 2.195 57.053 54.840 0.030 0.000 0.758 114 L CB -0.613 41.429 42.059 -0.027 0.000 0.889 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 A N -1.252 121.577 122.820 0.015 0.000 1.915 115 A HA -0.360 3.959 4.320 -0.003 0.000 0.220 115 A C 2.296 179.890 177.584 0.016 0.000 1.198 115 A CA 2.843 54.903 52.037 0.038 0.000 0.647 115 A CB -1.559 17.420 19.000 -0.035 0.000 0.825 115 A HN 0.562 nan 8.150 nan 0.000 0.456 116 T N -0.162 114.302 114.554 -0.149 0.000 2.802 116 T HA -0.182 4.167 4.350 -0.003 0.000 0.269 116 T C 1.413 175.979 174.700 -0.224 0.000 1.062 116 T CA 1.908 63.786 62.100 -0.370 0.000 1.133 116 T CB -0.354 68.223 68.868 -0.486 0.000 0.852 116 T HN 0.751 nan 8.240 nan 0.000 0.485 117 E N -1.071 119.022 120.200 -0.179 0.000 2.479 117 E HA 0.120 4.468 4.350 -0.003 0.000 0.193 117 E C 0.768 176.983 176.600 -0.642 0.000 1.049 117 E CA 0.269 56.434 56.400 -0.391 0.000 0.870 117 E CB 0.224 29.616 29.700 -0.513 0.000 0.944 117 E HN 0.526 nan 8.360 nan 0.000 0.492 118 F N -0.573 119.337 119.950 -0.066 0.000 2.789 118 F HA 0.056 4.582 4.527 -0.003 0.000 0.320 118 F C 2.087 177.867 175.800 -0.034 0.000 1.079 118 F CA 0.070 58.041 58.000 -0.049 0.000 1.205 118 F CB 0.559 39.523 39.000 -0.059 0.000 1.046 118 F HN -0.079 nan 8.300 nan 0.000 0.586 119 S N -0.536 115.217 115.700 0.090 0.000 2.607 119 S HA 0.386 4.854 4.470 -0.003 0.000 0.224 119 S C 1.631 176.269 174.600 0.063 0.000 0.969 119 S CA 0.411 58.658 58.200 0.079 0.000 0.927 119 S CB -0.833 62.425 63.200 0.095 0.000 0.772 119 S HN 0.578 nan 8.310 nan 0.000 0.533 120 G N 2.963 111.786 108.800 0.038 0.000 2.565 120 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.295 120 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.295 120 G C 0.428 175.347 174.900 0.031 0.000 1.165 120 G CA 0.388 45.502 45.100 0.023 0.000 0.977 120 G HN 0.543 nan 8.290 nan 0.000 0.546 121 N N 0.068 118.777 118.700 0.015 0.000 2.322 121 N HA 0.344 5.082 4.740 -0.003 0.000 0.194 121 N C 0.134 175.630 175.510 -0.023 0.000 1.126 121 N CA -0.006 53.037 53.050 -0.012 0.000 0.845 121 N CB 0.763 39.238 38.487 -0.020 0.000 0.976 121 N HN 0.331 nan 8.380 nan 0.000 0.475 122 V N 2.889 122.817 119.914 0.023 0.000 2.488 122 V HA 0.184 4.302 4.120 -0.003 0.000 0.277 122 V C -2.069 174.061 176.094 0.059 0.000 1.046 122 V CA -1.530 60.785 62.300 0.024 0.000 0.986 122 V CB 0.946 32.796 31.823 0.044 0.000 0.989 122 V HN -0.034 nan 8.190 nan 0.000 0.475 123 P HA 0.227 nan 4.420 nan 0.000 0.275 123 P C -0.729 176.662 177.300 0.152 0.000 1.227 123 P CA 0.018 63.089 63.100 -0.048 0.000 0.781 123 P CB 0.929 32.542 31.700 -0.144 0.000 0.906 124 V N 2.449 122.588 119.914 0.375 0.000 2.555 124 V HA 0.646 4.765 4.120 -0.003 0.000 0.302 124 V C -1.179 174.992 176.094 0.128 0.000 1.038 124 V CA -0.877 61.517 62.300 0.157 0.000 0.887 124 V CB 1.397 33.253 31.823 0.055 0.000 0.991 124 V HN 0.174 nan 8.190 nan 0.000 0.434 125 L N 4.460 125.712 121.223 0.049 0.000 2.325 125 L HA 0.535 4.873 4.340 -0.003 0.000 0.281 125 L C 0.025 176.909 176.870 0.024 0.000 1.004 125 L CA -0.282 54.598 54.840 0.067 0.000 0.823 125 L CB 1.520 43.636 42.059 0.095 0.000 1.236 125 L HN 0.774 nan 8.230 nan 0.000 0.415 126 N N 1.958 120.704 118.700 0.077 0.000 2.470 126 N HA 0.348 5.086 4.740 -0.003 0.000 0.268 126 N C 0.372 175.969 175.510 0.145 0.000 1.136 126 N CA 0.182 53.270 53.050 0.063 0.000 0.961 126 N CB 1.784 40.317 38.487 0.078 0.000 1.067 126 N HN 0.718 nan 8.380 nan 0.000 0.468 127 A N 2.091 124.933 122.820 0.035 0.000 2.390 127 A HA 0.532 4.851 4.320 -0.003 0.000 0.232 127 A C 0.583 178.078 177.584 -0.149 0.000 1.233 127 A CA 0.405 52.521 52.037 0.131 0.000 0.907 127 A CB -0.431 18.552 19.000 -0.029 0.000 0.967 127 A HN 0.829 nan 8.150 nan 0.000 0.512 128 G N 0.655 109.374 108.800 -0.135 0.000 2.326 128 G HA2 0.403 4.361 3.960 -0.003 0.000 0.299 128 G HA3 0.403 4.361 3.960 -0.003 0.000 0.299 128 G C -1.926 172.940 174.900 -0.057 0.000 1.643 128 G CA -0.174 44.806 45.100 -0.200 0.000 0.916 128 G HN 0.511 nan 8.290 nan 0.000 0.700 129 D N 1.330 121.729 120.400 -0.002 0.000 2.330 129 D HA 0.586 5.224 4.640 -0.003 0.000 0.249 129 D C 1.030 177.358 176.300 0.047 0.000 1.306 129 D CA 0.637 54.658 54.000 0.035 0.000 0.956 129 D CB 0.684 41.497 40.800 0.022 0.000 1.261 129 D HN 1.965 nan 8.370 nan 0.000 0.544 130 G N 2.684 111.514 108.800 0.051 0.000 2.582 130 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.288 130 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.288 130 G C 0.732 175.669 174.900 0.061 0.000 1.247 130 G CA 0.585 45.716 45.100 0.052 0.000 0.972 130 G HN 1.225 nan 8.290 nan 0.000 0.557 131 S N 0.716 116.462 115.700 0.078 0.000 2.743 131 S HA 0.210 4.678 4.470 -0.003 0.000 0.230 131 S C 1.222 175.898 174.600 0.127 0.000 0.950 131 S CA 0.994 59.261 58.200 0.112 0.000 0.976 131 S CB 0.299 63.584 63.200 0.142 0.000 0.779 131 S HN 0.877 nan 8.310 nan 0.000 0.487 132 N N 1.436 120.197 118.700 0.101 0.000 2.349 132 N HA 0.080 4.819 4.740 -0.003 0.000 0.202 132 N C 0.083 175.669 175.510 0.128 0.000 1.041 132 N CA 0.959 54.072 53.050 0.104 0.000 0.970 132 N CB 0.155 38.680 38.487 0.063 0.000 1.173 132 N HN 0.244 nan 8.380 nan 0.000 0.493 133 Q N -0.916 118.955 119.800 0.118 0.000 2.421 133 Q HA 0.247 4.585 4.340 -0.003 0.000 0.280 133 Q C -1.404 174.717 176.000 0.202 0.000 1.085 133 Q CA -0.481 55.411 55.803 0.149 0.000 0.807 133 Q CB 1.809 30.620 28.738 0.121 0.000 1.405 133 Q HN 0.538 nan 8.270 nan 0.000 0.419 134 H N 1.980 121.116 119.070 0.109 0.000 2.696 134 H HA 0.225 4.780 4.556 -0.003 0.000 0.221 134 H C -2.091 173.315 175.328 0.129 0.000 1.399 134 H CA -1.794 54.330 56.048 0.126 0.000 1.408 134 H CB 0.691 30.532 29.762 0.131 0.000 1.853 134 H HN 0.276 nan 8.280 nan 0.000 0.546 135 P HA -0.153 nan 4.420 nan 0.000 0.218 135 P C 1.239 178.605 177.300 0.110 0.000 1.148 135 P CA 1.547 64.737 63.100 0.150 0.000 0.822 135 P CB 0.114 31.902 31.700 0.147 0.000 0.784 136 T N -3.713 110.921 114.554 0.134 0.000 3.085 136 T HA -0.084 4.264 4.350 -0.003 0.000 0.263 136 T C 2.006 176.666 174.700 -0.066 0.000 1.127 136 T CA 0.744 62.871 62.100 0.044 0.000 1.103 136 T CB -0.452 68.455 68.868 0.065 0.000 0.921 136 T HN 0.045 nan 8.240 nan 0.000 0.510 137 Q N 1.632 121.311 119.800 -0.201 0.000 2.096 137 Q HA 0.017 4.356 4.340 -0.003 0.000 0.197 137 Q C 2.288 178.274 176.000 -0.024 0.000 0.964 137 Q CA 1.795 57.471 55.803 -0.211 0.000 0.838 137 Q CB -0.865 27.580 28.738 -0.489 0.000 0.906 137 Q HN 0.510 nan 8.270 nan 0.000 0.444 138 T N 1.273 115.829 114.554 0.004 0.000 2.708 138 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 138 T C 1.715 176.463 174.700 0.080 0.000 1.037 138 T CA 1.427 63.559 62.100 0.054 0.000 1.146 138 T CB -0.318 68.590 68.868 0.066 0.000 0.865 138 T HN 0.221 nan 8.240 nan 0.000 0.435 139 L N 0.890 122.160 121.223 0.078 0.000 2.042 139 L HA -0.119 4.219 4.340 -0.003 0.000 0.210 139 L C 2.456 179.409 176.870 0.137 0.000 1.076 139 L CA 1.238 56.137 54.840 0.099 0.000 0.749 139 L CB -0.816 41.287 42.059 0.073 0.000 0.893 139 L HN 0.346 nan 8.230 nan 0.000 0.432 140 L N -3.662 117.634 121.223 0.123 0.000 2.313 140 L HA 0.002 4.340 4.340 -0.003 0.000 0.214 140 L C 1.822 178.820 176.870 0.212 0.000 1.119 140 L CA 1.335 56.297 54.840 0.204 0.000 0.809 140 L CB -0.765 41.380 42.059 0.144 0.000 0.933 140 L HN 0.028 nan 8.230 nan 0.000 0.449 141 D N 0.929 121.430 120.400 0.168 0.000 2.097 141 D HA -0.093 4.545 4.640 -0.003 0.000 0.197 141 D C 2.373 178.753 176.300 0.133 0.000 0.984 141 D CA 1.570 55.679 54.000 0.181 0.000 0.826 141 D CB -0.137 40.765 40.800 0.170 0.000 0.973 141 D HN 0.399 nan 8.370 nan 0.000 0.460 142 L N 0.097 121.386 121.223 0.110 0.000 2.017 142 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 142 L C 2.457 179.389 176.870 0.104 0.000 1.073 142 L CA 0.760 55.638 54.840 0.063 0.000 0.745 142 L CB -0.470 41.623 42.059 0.056 0.000 0.894 142 L HN -0.040 nan 8.230 nan 0.000 0.432 143 F N 1.145 121.118 119.950 0.039 0.000 2.120 143 F HA -0.279 4.246 4.527 -0.003 0.000 0.300 143 F C 2.495 178.341 175.800 0.078 0.000 1.095 143 F CA 2.133 60.167 58.000 0.056 0.000 1.249 143 F CB -0.786 38.267 39.000 0.089 0.000 0.995 143 F HN 0.000 nan 8.300 nan 0.000 0.480 144 T N 1.115 115.624 114.554 -0.074 0.000 2.777 144 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 144 T C 2.230 176.876 174.700 -0.090 0.000 1.040 144 T CA 1.663 63.707 62.100 -0.094 0.000 1.141 144 T CB -0.381 68.564 68.868 0.128 0.000 0.868 144 T HN 0.258 nan 8.240 nan 0.000 0.444 145 I N 0.967 121.514 120.570 -0.038 0.000 2.226 145 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 145 I C 2.838 178.885 176.117 -0.117 0.000 1.100 145 I CA 1.349 62.610 61.300 -0.066 0.000 1.374 145 I CB -0.362 37.617 38.000 -0.035 0.000 1.057 145 I HN 0.275 nan 8.210 nan 0.000 0.413 146 Q N 0.868 120.599 119.800 -0.114 0.000 2.046 146 Q HA -0.267 4.072 4.340 -0.003 0.000 0.200 146 Q C 2.206 178.128 176.000 -0.129 0.000 0.975 146 Q CA 1.715 57.454 55.803 -0.107 0.000 0.836 146 Q CB -0.029 28.683 28.738 -0.043 0.000 0.896 146 Q HN 0.470 nan 8.270 nan 0.000 0.428 147 E N -0.716 119.356 120.200 -0.213 0.000 2.150 147 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 147 E C 1.630 178.107 176.600 -0.204 0.000 0.985 147 E CA 1.625 57.883 56.400 -0.237 0.000 0.814 147 E CB 0.151 29.572 29.700 -0.466 0.000 0.752 147 E HN 0.556 nan 8.360 nan 0.000 0.466 148 T N -1.763 112.643 114.554 -0.246 0.000 3.010 148 T HA 0.016 4.364 4.350 -0.003 0.000 0.252 148 T C 1.724 176.283 174.700 -0.235 0.000 1.047 148 T CA 0.136 62.039 62.100 -0.328 0.000 1.140 148 T CB 0.121 68.680 68.868 -0.515 0.000 0.885 148 T HN -0.002 nan 8.240 nan 0.000 0.464 149 Q N 0.832 120.525 119.800 -0.179 0.000 2.402 149 Q HA 0.309 4.647 4.340 -0.003 0.000 0.206 149 Q C 2.034 177.965 176.000 -0.114 0.000 0.919 149 Q CA 0.941 56.660 55.803 -0.139 0.000 0.923 149 Q CB 0.053 28.718 28.738 -0.122 0.000 1.048 149 Q HN 0.773 nan 8.270 nan 0.000 0.515 150 G N 1.951 110.687 108.800 -0.107 0.000 2.241 150 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.244 150 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.244 150 G C 0.347 175.205 174.900 -0.070 0.000 0.998 150 G CA 0.459 45.512 45.100 -0.079 0.000 0.621 150 G HN 0.446 nan 8.290 nan 0.000 0.519 151 R N -1.394 119.052 120.500 -0.090 0.000 2.766 151 R HA 0.786 5.124 4.340 -0.003 0.000 0.270 151 R C -0.252 175.956 176.300 -0.153 0.000 1.035 151 R CA -1.008 55.035 56.100 -0.096 0.000 0.911 151 R CB 0.344 30.599 30.300 -0.075 0.000 1.243 151 R HN 0.195 nan 8.270 nan 0.000 0.460 152 L N 0.304 121.395 121.223 -0.220 0.000 3.122 152 L HA 0.402 4.740 4.340 -0.003 0.000 0.274 152 L C -0.878 175.853 176.870 -0.232 0.000 1.222 152 L CA -0.116 54.497 54.840 -0.379 0.000 1.028 152 L CB 0.315 41.815 42.059 -0.931 0.000 1.386 152 L HN 0.585 nan 8.230 nan 0.000 0.578 153 D N -0.126 120.223 120.400 -0.085 0.000 2.601 153 D HA 0.260 4.898 4.640 -0.003 0.000 0.230 153 D C -0.357 175.900 176.300 -0.072 0.000 1.106 153 D CA -0.608 53.393 54.000 0.002 0.000 0.873 153 D CB 1.519 42.353 40.800 0.056 0.000 1.515 153 D HN -0.091 nan 8.370 nan 0.000 0.468 154 N N 0.654 119.296 118.700 -0.096 0.000 2.738 154 N HA -0.165 4.573 4.740 -0.003 0.000 0.249 154 N C -0.872 174.488 175.510 -0.250 0.000 1.047 154 N CA 0.656 53.607 53.050 -0.165 0.000 0.707 154 N CB -1.163 37.244 38.487 -0.134 0.000 0.937 154 N HN 0.445 nan 8.380 nan 0.000 0.545 155 L N -0.022 121.045 121.223 -0.259 0.000 2.333 155 L HA 0.437 4.775 4.340 -0.003 0.000 0.269 155 L C 0.376 177.089 176.870 -0.263 0.000 1.010 155 L CA -0.754 53.933 54.840 -0.255 0.000 0.818 155 L CB 1.513 43.471 42.059 -0.167 0.000 1.306 155 L HN 0.140 nan 8.230 nan 0.000 0.430 156 H N 0.979 119.986 119.070 -0.104 0.000 2.673 156 H HA 0.417 4.971 4.556 -0.004 0.000 0.293 156 H C -0.981 174.363 175.328 0.027 0.000 1.065 156 H CA -0.655 55.379 56.048 -0.024 0.000 1.236 156 H CB 1.357 31.190 29.762 0.119 0.000 1.389 156 H HN 0.148 nan 8.280 nan 0.000 0.481 157 V N 2.843 122.802 119.914 0.076 0.000 2.370 157 V HA 0.488 4.606 4.120 -0.003 0.000 0.283 157 V C 0.176 176.420 176.094 0.250 0.000 1.023 157 V CA -0.736 61.634 62.300 0.118 0.000 0.857 157 V CB 1.279 33.134 31.823 0.053 0.000 0.985 157 V HN 0.828 nan 8.190 nan 0.000 0.443 158 A N 6.678 129.638 122.820 0.235 0.000 2.290 158 A HA 0.850 5.168 4.320 -0.003 0.000 0.310 158 A C -0.386 177.351 177.584 0.254 0.000 1.202 158 A CA -0.477 51.703 52.037 0.239 0.000 0.837 158 A CB 0.594 19.640 19.000 0.075 0.000 1.139 158 A HN 0.825 nan 8.150 nan 0.000 0.509 159 M N 2.748 122.534 119.600 0.311 0.000 2.294 159 M HA 0.504 4.983 4.480 -0.003 0.000 0.335 159 M C -1.192 175.279 176.300 0.286 0.000 1.079 159 M CA -0.436 55.071 55.300 0.344 0.000 0.982 159 M CB 2.048 34.899 32.600 0.418 0.000 1.651 159 M HN 0.399 nan 8.290 nan 0.000 0.437 160 V N 2.417 122.456 119.914 0.208 0.000 2.709 160 V HA 0.962 5.080 4.120 -0.003 0.000 0.308 160 V C 0.294 176.458 176.094 0.116 0.000 1.062 160 V CA -0.031 62.349 62.300 0.133 0.000 0.901 160 V CB 1.419 33.294 31.823 0.086 0.000 1.003 160 V HN 1.119 nan 8.190 nan 0.000 0.425 161 G N 3.955 112.835 108.800 0.134 0.000 2.390 161 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.202 161 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.202 161 G C -0.788 174.187 174.900 0.125 0.000 1.210 161 G CA 0.028 45.211 45.100 0.137 0.000 1.271 161 G HN 0.731 nan 8.290 nan 0.000 0.543 162 D N 2.063 122.524 120.400 0.102 0.000 2.483 162 D HA 0.466 5.104 4.640 -0.003 0.000 0.220 162 D C 1.824 178.154 176.300 0.049 0.000 1.173 162 D CA -0.247 53.815 54.000 0.103 0.000 0.964 162 D CB -0.183 40.705 40.800 0.148 0.000 1.046 162 D HN 0.370 nan 8.370 nan 0.000 0.517 163 L N 2.282 123.512 121.223 0.013 0.000 2.418 163 L HA 0.046 4.384 4.340 -0.003 0.000 0.218 163 L C 2.281 179.124 176.870 -0.044 0.000 1.125 163 L CA 0.289 55.107 54.840 -0.038 0.000 0.835 163 L CB -0.077 41.921 42.059 -0.102 0.000 0.953 163 L HN 0.269 nan 8.230 nan 0.000 0.454 164 K N 0.220 120.546 120.400 -0.123 0.000 2.103 164 K HA -0.133 4.185 4.320 -0.003 0.000 0.204 164 K C 1.228 177.606 176.600 -0.370 0.000 1.052 164 K CA 1.465 57.566 56.287 -0.309 0.000 0.945 164 K CB 0.167 32.321 32.500 -0.576 0.000 0.722 164 K HN 0.231 nan 8.250 nan 0.000 0.443 165 Y N -1.085 119.248 120.300 0.055 0.000 2.527 165 Y HA 0.294 4.843 4.550 -0.003 0.000 0.247 165 Y C 0.724 176.542 175.900 -0.137 0.000 1.138 165 Y CA -0.469 57.637 58.100 0.009 0.000 1.228 165 Y CB 0.690 39.173 38.460 0.039 0.000 1.252 165 Y HN -0.067 nan 8.280 nan 0.000 0.531 166 G N 2.658 111.398 108.800 -0.100 0.000 2.346 166 G HA2 0.068 4.026 3.960 -0.003 0.000 0.275 166 G HA3 0.068 4.026 3.960 -0.003 0.000 0.275 166 G C 1.215 175.898 174.900 -0.362 0.000 1.190 166 G CA -0.373 44.653 45.100 -0.124 0.000 1.015 166 G HN 0.389 nan 8.290 nan 0.000 0.441 167 R N 1.697 122.107 120.500 -0.150 0.000 2.120 167 R HA -0.150 4.189 4.340 -0.003 0.000 0.234 167 R C 1.968 178.264 176.300 -0.008 0.000 1.123 167 R CA 2.042 58.095 56.100 -0.078 0.000 0.975 167 R CB -1.321 29.038 30.300 0.098 0.000 0.866 167 R HN 0.525 nan 8.270 nan 0.000 0.446 168 T N 0.506 115.093 114.554 0.055 0.000 2.708 168 T HA -0.123 4.226 4.350 -0.003 0.000 0.266 168 T C 2.218 176.942 174.700 0.040 0.000 1.037 168 T CA 1.757 63.922 62.100 0.107 0.000 1.146 168 T CB -0.939 68.056 68.868 0.212 0.000 0.865 168 T HN 0.245 nan 8.240 nan 0.000 0.435 169 V N 0.116 120.036 119.914 0.010 0.000 2.626 169 V HA -0.156 3.962 4.120 -0.003 0.000 0.252 169 V C 2.306 178.399 176.094 -0.001 0.000 1.067 169 V CA 1.631 63.916 62.300 -0.025 0.000 1.081 169 V CB -1.481 30.358 31.823 0.028 0.000 0.686 169 V HN 0.647 nan 8.190 nan 0.000 0.468 170 H N 0.829 119.857 119.070 -0.070 0.000 2.333 170 H HA -0.051 4.504 4.556 -0.003 0.000 0.302 170 H C 2.694 177.978 175.328 -0.074 0.000 1.075 170 H CA 1.283 57.259 56.048 -0.121 0.000 1.348 170 H CB -0.046 29.683 29.762 -0.055 0.000 1.393 170 H HN 0.465 nan 8.280 nan 0.000 0.509 171 S N 0.992 116.765 115.700 0.120 0.000 2.356 171 S HA -0.143 4.325 4.470 -0.003 0.000 0.223 171 S C 2.108 176.728 174.600 0.034 0.000 1.032 171 S CA 0.957 59.207 58.200 0.082 0.000 1.005 171 S CB -0.312 62.946 63.200 0.096 0.000 0.867 171 S HN 0.151 nan 8.310 nan 0.000 0.449 172 L N 1.635 122.848 121.223 -0.018 0.000 2.191 172 L HA -0.062 4.276 4.340 -0.003 0.000 0.212 172 L C 2.164 179.020 176.870 -0.023 0.000 1.103 172 L CA 1.612 56.422 54.840 -0.051 0.000 0.769 172 L CB -1.016 40.907 42.059 -0.225 0.000 0.908 172 L HN 0.244 nan 8.230 nan 0.000 0.438 173 T N -1.406 113.100 114.554 -0.081 0.000 2.896 173 T HA -0.140 4.208 4.350 -0.003 0.000 0.263 173 T C 1.777 176.426 174.700 -0.085 0.000 1.050 173 T CA 1.213 63.200 62.100 -0.189 0.000 1.140 173 T CB -0.078 68.604 68.868 -0.310 0.000 0.877 173 T HN 0.428 nan 8.240 nan 0.000 0.457 174 Q N 0.851 120.632 119.800 -0.032 0.000 2.096 174 Q HA -0.047 4.292 4.340 -0.003 0.000 0.204 174 Q C 2.702 178.749 176.000 0.077 0.000 0.982 174 Q CA 1.510 57.323 55.803 0.017 0.000 0.850 174 Q CB -0.315 28.445 28.738 0.038 0.000 0.901 174 Q HN 0.551 nan 8.270 nan 0.000 0.422 175 A N 0.808 123.695 122.820 0.112 0.000 1.873 175 A HA -0.112 4.207 4.320 -0.003 0.000 0.215 175 A C 2.029 179.806 177.584 0.322 0.000 1.186 175 A CA 0.922 53.073 52.037 0.190 0.000 0.616 175 A CB -0.612 18.497 19.000 0.180 0.000 0.823 175 A HN 0.287 nan 8.150 nan 0.000 0.442 176 L N -0.703 120.698 121.223 0.297 0.000 2.275 176 L HA -0.132 4.206 4.340 -0.003 0.000 0.215 176 L C 2.603 179.732 176.870 0.430 0.000 1.119 176 L CA 0.747 55.831 54.840 0.406 0.000 0.790 176 L CB -0.332 41.975 42.059 0.412 0.000 0.919 176 L HN 0.449 nan 8.230 nan 0.000 0.443 177 A N -0.572 122.428 122.820 0.299 0.000 2.259 177 A HA -0.040 4.278 4.320 -0.003 0.000 0.208 177 A C 1.943 179.592 177.584 0.109 0.000 1.201 177 A CA 0.453 52.625 52.037 0.225 0.000 0.824 177 A CB -0.217 18.866 19.000 0.138 0.000 0.838 177 A HN 0.304 nan 8.150 nan 0.000 0.485 178 K N -1.272 119.150 120.400 0.037 0.000 2.379 178 K HA 0.216 4.534 4.320 -0.003 0.000 0.194 178 K C -0.551 175.800 176.600 -0.416 0.000 1.031 178 K CA 0.123 56.286 56.287 -0.207 0.000 1.037 178 K CB 0.190 32.500 32.500 -0.317 0.000 0.824 178 K HN 0.474 nan 8.250 nan 0.000 0.516 179 F N 1.059 121.041 119.950 0.053 0.000 2.403 179 F HA 0.234 4.759 4.527 -0.003 0.000 0.326 179 F C 0.603 176.416 175.800 0.022 0.000 1.099 179 F CA -0.878 57.141 58.000 0.033 0.000 1.036 179 F CB 0.726 39.743 39.000 0.028 0.000 1.336 179 F HN -0.191 nan 8.300 nan 0.000 0.497 180 D N -0.522 119.986 120.400 0.181 0.000 2.248 180 D HA 0.393 5.031 4.640 -0.003 0.000 0.246 180 D C 0.536 176.860 176.300 0.040 0.000 1.027 180 D CA 0.234 54.282 54.000 0.080 0.000 0.853 180 D CB 1.768 42.596 40.800 0.047 0.000 1.243 180 D HN 0.759 nan 8.370 nan 0.000 0.462 181 G N 1.860 110.668 108.800 0.012 0.000 2.160 181 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.251 181 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.251 181 G C 0.252 175.094 174.900 -0.096 0.000 1.008 181 G CA -0.307 44.773 45.100 -0.034 0.000 0.724 181 G HN 0.455 nan 8.290 nan 0.000 0.514 182 N N 0.154 118.787 118.700 -0.111 0.000 2.525 182 N HA 0.447 5.185 4.740 -0.003 0.000 0.271 182 N C 0.214 175.468 175.510 -0.426 0.000 1.194 182 N CA -0.047 52.824 53.050 -0.299 0.000 0.964 182 N CB 0.868 39.164 38.487 -0.318 0.000 1.126 182 N HN 0.341 nan 8.380 nan 0.000 0.452 183 R N 2.023 122.200 120.500 -0.539 0.000 2.534 183 R HA 0.385 4.723 4.340 -0.003 0.000 0.301 183 R C -1.378 174.472 176.300 -0.750 0.000 0.961 183 R CA -0.457 55.364 56.100 -0.464 0.000 0.871 183 R CB 0.596 30.759 30.300 -0.228 0.000 1.170 183 R HN 0.350 nan 8.270 nan 0.000 0.446 184 F N 3.569 123.297 119.950 -0.370 0.000 2.469 184 F HA 0.441 4.967 4.527 -0.002 0.000 0.332 184 F C -0.580 174.754 175.800 -0.777 0.000 1.103 184 F CA -0.559 57.124 58.000 -0.528 0.000 0.979 184 F CB 1.368 40.008 39.000 -0.599 0.000 1.137 184 F HN 0.353 nan 8.300 nan 0.000 0.463 185 Y N 2.771 122.945 120.300 -0.211 0.000 2.341 185 Y HA 0.569 5.117 4.550 -0.004 0.000 0.338 185 Y C -1.036 174.823 175.900 -0.068 0.000 0.965 185 Y CA -1.101 56.964 58.100 -0.058 0.000 1.108 185 Y CB 1.182 39.640 38.460 -0.002 0.000 1.180 185 Y HN 0.314 nan 8.280 nan 0.000 0.458 186 F N 4.167 124.348 119.950 0.385 0.000 2.434 186 F HA 0.491 5.017 4.527 -0.002 0.000 0.355 186 F C -0.782 175.107 175.800 0.148 0.000 1.115 186 F CA -1.192 56.933 58.000 0.209 0.000 1.010 186 F CB 0.830 39.904 39.000 0.123 0.000 1.234 186 F HN 0.259 nan 8.300 nan 0.000 0.439 187 I N 3.707 124.426 120.570 0.248 0.000 2.337 187 I HA 0.646 4.814 4.170 -0.003 0.000 0.285 187 I C -0.013 176.080 176.117 -0.039 0.000 1.041 187 I CA -0.087 61.229 61.300 0.027 0.000 1.199 187 I CB 0.659 38.606 38.000 -0.089 0.000 1.370 187 I HN 0.643 nan 8.210 nan 0.000 0.470 188 A N 7.680 130.482 122.820 -0.030 0.000 2.556 188 A HA 0.910 5.229 4.320 -0.003 0.000 0.294 188 A C -2.787 174.891 177.584 0.156 0.000 1.091 188 A CA -1.509 50.570 52.037 0.069 0.000 0.704 188 A CB 1.382 20.424 19.000 0.071 0.000 1.300 188 A HN 0.365 nan 8.150 nan 0.000 0.406 189 P HA 0.061 nan 4.420 nan 0.000 0.265 189 P C 0.076 177.466 177.300 0.150 0.000 1.222 189 P CA 0.179 63.468 63.100 0.315 0.000 0.767 189 P CB 0.596 32.432 31.700 0.227 0.000 0.801 190 D N 3.329 123.797 120.400 0.115 0.000 2.362 190 D HA -0.210 4.428 4.640 -0.003 0.000 0.215 190 D C 1.164 177.491 176.300 0.046 0.000 0.978 190 D CA 1.096 55.134 54.000 0.064 0.000 0.921 190 D CB -0.222 40.613 40.800 0.058 0.000 0.895 190 D HN 0.370 nan 8.370 nan 0.000 0.494 191 A N 0.169 123.025 122.820 0.060 0.000 2.167 191 A HA 0.173 4.491 4.320 -0.003 0.000 0.214 191 A C 1.874 179.489 177.584 0.053 0.000 1.151 191 A CA 0.159 52.230 52.037 0.056 0.000 0.735 191 A CB -0.129 18.913 19.000 0.070 0.000 0.802 191 A HN 0.315 nan 8.150 nan 0.000 0.467 192 L N -0.475 120.775 121.223 0.044 0.000 3.193 192 L HA 0.418 4.756 4.340 -0.003 0.000 0.305 192 L C 0.449 177.298 176.870 -0.035 0.000 1.299 192 L CA -0.434 54.419 54.840 0.021 0.000 0.904 192 L CB 0.495 42.610 42.059 0.094 0.000 1.331 192 L HN 0.264 nan 8.230 nan 0.000 0.588 193 A N 0.371 123.149 122.820 -0.070 0.000 2.257 193 A HA 0.629 4.947 4.320 -0.003 0.000 0.289 193 A C 0.023 177.478 177.584 -0.214 0.000 1.095 193 A CA -0.514 51.457 52.037 -0.110 0.000 0.836 193 A CB 0.615 19.563 19.000 -0.087 0.000 1.111 193 A HN 0.257 nan 8.150 nan 0.000 0.497 194 M N 1.146 120.550 119.600 -0.326 0.000 2.260 194 M HA 0.238 4.716 4.480 -0.003 0.000 0.348 194 M C -2.254 173.767 176.300 -0.464 0.000 1.342 194 M CA -1.657 53.338 55.300 -0.507 0.000 1.040 194 M CB -0.471 31.576 32.600 -0.921 0.000 1.810 194 M HN 0.309 nan 8.290 nan 0.000 0.453 195 P HA 0.055 nan 4.420 nan 0.000 0.270 195 P C -0.254 176.813 177.300 -0.388 0.000 1.223 195 P CA -0.135 62.727 63.100 -0.396 0.000 0.785 195 P CB 0.477 31.913 31.700 -0.439 0.000 0.923 196 Q N 1.478 121.150 119.800 -0.213 0.000 2.170 196 Q HA -0.203 4.135 4.340 -0.003 0.000 0.203 196 Q C 1.768 177.670 176.000 -0.163 0.000 0.976 196 Q CA 1.800 57.495 55.803 -0.180 0.000 0.858 196 Q CB -1.011 27.680 28.738 -0.077 0.000 0.907 196 Q HN 0.633 nan 8.270 nan 0.000 0.433 197 Y N -1.811 118.365 120.300 -0.206 0.000 2.274 197 Y HA -0.108 4.441 4.550 -0.003 0.000 0.290 197 Y C 1.496 177.261 175.900 -0.226 0.000 1.145 197 Y CA 0.751 58.740 58.100 -0.186 0.000 1.203 197 Y CB -0.417 37.943 38.460 -0.166 0.000 0.984 197 Y HN 0.037 nan 8.280 nan 0.000 0.533 198 I N 0.895 121.010 120.570 -0.759 0.000 2.252 198 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 198 I C 2.382 178.216 176.117 -0.471 0.000 1.102 198 I CA 1.188 62.090 61.300 -0.665 0.000 1.385 198 I CB -1.085 36.435 38.000 -0.800 0.000 1.064 198 I HN 0.404 nan 8.210 nan 0.000 0.414 199 L N 0.079 120.981 121.223 -0.535 0.000 2.044 199 L HA -0.184 4.154 4.340 -0.003 0.000 0.205 199 L C 2.292 179.012 176.870 -0.250 0.000 1.075 199 L CA 1.193 55.681 54.840 -0.586 0.000 0.747 199 L CB -0.755 40.863 42.059 -0.734 0.000 0.903 199 L HN 0.151 nan 8.230 nan 0.000 0.435 200 D N 0.035 120.351 120.400 -0.141 0.000 2.106 200 D HA -0.248 4.390 4.640 -0.003 0.000 0.191 200 D C 2.149 178.440 176.300 -0.016 0.000 0.997 200 D CA 1.317 55.300 54.000 -0.028 0.000 0.834 200 D CB -0.236 40.559 40.800 -0.010 0.000 0.956 200 D HN 0.162 nan 8.370 nan 0.000 0.448 201 M N 0.510 120.086 119.600 -0.039 0.000 2.106 201 M HA -0.176 4.302 4.480 -0.003 0.000 0.259 201 M C 2.070 178.370 176.300 0.000 0.000 1.068 201 M CA 1.299 56.589 55.300 -0.015 0.000 1.100 201 M CB -0.560 32.024 32.600 -0.027 0.000 1.351 201 M HN 0.041 nan 8.290 nan 0.000 0.404 202 L N -0.235 120.968 121.223 -0.033 0.000 2.131 202 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 202 L C 1.887 178.849 176.870 0.153 0.000 1.092 202 L CA 1.106 55.976 54.840 0.050 0.000 0.759 202 L CB -0.813 41.244 42.059 -0.002 0.000 0.903 202 L HN 0.256 nan 8.230 nan 0.000 0.435 203 D N -0.347 120.150 120.400 0.162 0.000 2.249 203 D HA -0.110 4.528 4.640 -0.003 0.000 0.205 203 D C 2.064 178.430 176.300 0.110 0.000 0.962 203 D CA 0.685 54.799 54.000 0.190 0.000 0.860 203 D CB 0.151 41.079 40.800 0.213 0.000 0.955 203 D HN 0.362 nan 8.370 nan 0.000 0.505 204 E N 0.600 120.846 120.200 0.076 0.000 2.106 204 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 204 E C 1.521 178.153 176.600 0.053 0.000 0.984 204 E CA 0.636 57.068 56.400 0.053 0.000 0.806 204 E CB 0.074 29.797 29.700 0.037 0.000 0.750 204 E HN 0.103 nan 8.360 nan 0.000 0.458 205 K N -0.321 120.116 120.400 0.062 0.000 2.555 205 K HA -0.018 4.300 4.320 -0.003 0.000 0.193 205 K C 0.870 177.512 176.600 0.071 0.000 1.032 205 K CA 0.442 56.767 56.287 0.062 0.000 1.004 205 K CB 0.117 32.660 32.500 0.072 0.000 0.804 205 K HN 0.265 nan 8.250 nan 0.000 0.496 206 G N 1.338 110.185 108.800 0.079 0.000 2.166 206 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.260 206 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.260 206 G C 0.192 175.148 174.900 0.094 0.000 0.986 206 G CA 0.239 45.383 45.100 0.073 0.000 0.683 206 G HN 0.282 nan 8.290 nan 0.000 0.527 207 I N 0.937 121.597 120.570 0.151 0.000 2.581 207 I HA 0.505 4.674 4.170 -0.003 0.000 0.288 207 I C 0.996 177.251 176.117 0.231 0.000 1.047 207 I CA -0.270 61.143 61.300 0.188 0.000 1.374 207 I CB 1.466 39.633 38.000 0.278 0.000 1.423 207 I HN 0.242 nan 8.210 nan 0.000 0.549 208 A N 7.493 130.397 122.820 0.139 0.000 2.301 208 A HA 0.567 4.886 4.320 -0.003 0.000 0.298 208 A C -0.827 176.837 177.584 0.134 0.000 1.185 208 A CA -0.404 51.655 52.037 0.038 0.000 0.830 208 A CB 0.357 19.313 19.000 -0.073 0.000 1.112 208 A HN 0.800 nan 8.150 nan 0.000 0.508 209 W N 1.072 122.359 121.300 -0.021 0.000 3.083 209 W HA 0.747 5.406 4.660 -0.002 0.000 0.333 209 W C -1.032 175.440 176.519 -0.078 0.000 1.217 209 W CA -0.742 56.557 57.345 -0.077 0.000 1.170 209 W CB 0.818 30.332 29.460 0.090 0.000 1.437 209 W HN 0.865 nan 8.180 nan 0.000 0.557 210 S N 1.049 116.763 115.700 0.025 0.000 2.579 210 S HA 0.802 5.270 4.470 -0.003 0.000 0.272 210 S C -1.281 173.435 174.600 0.194 0.000 1.141 210 S CA -1.013 57.154 58.200 -0.054 0.000 0.843 210 S CB 2.261 65.422 63.200 -0.066 0.000 1.122 210 S HN 0.433 nan 8.310 nan 0.000 0.468 211 L N 1.911 123.153 121.223 0.032 0.000 2.346 211 L HA 0.689 5.028 4.340 -0.003 0.000 0.274 211 L C -0.136 176.543 176.870 -0.318 0.000 1.007 211 L CA -0.543 54.367 54.840 0.116 0.000 0.818 211 L CB 1.363 43.569 42.059 0.246 0.000 1.284 211 L HN 0.698 nan 8.230 nan 0.000 0.424 212 H N -0.115 119.027 119.070 0.121 0.000 2.908 212 H HA 0.453 5.008 4.556 -0.003 0.000 0.350 212 H C -0.206 175.083 175.328 -0.066 0.000 1.217 212 H CA -0.428 55.635 56.048 0.026 0.000 1.168 212 H CB 2.288 32.053 29.762 0.004 0.000 1.891 212 H HN 0.644 nan 8.280 nan 0.000 0.566 213 S N -0.488 115.215 115.700 0.005 0.000 2.524 213 S HA 0.105 4.574 4.470 -0.003 0.000 0.222 213 S C 0.468 174.867 174.600 -0.335 0.000 1.040 213 S CA -0.108 58.011 58.200 -0.135 0.000 0.915 213 S CB 0.492 63.682 63.200 -0.016 0.000 0.831 213 S HN 0.576 nan 8.310 nan 0.000 0.492 214 S N 0.036 115.616 115.700 -0.199 0.000 2.537 214 S HA 0.610 5.078 4.470 -0.003 0.000 0.270 214 S C 0.430 174.943 174.600 -0.146 0.000 1.142 214 S CA -0.923 57.142 58.200 -0.224 0.000 0.870 214 S CB 0.656 63.839 63.200 -0.029 0.000 1.112 214 S HN 0.044 nan 8.310 nan 0.000 0.466 215 I N 1.731 122.219 120.570 -0.137 0.000 2.248 215 I HA -0.212 3.957 4.170 -0.003 0.000 0.248 215 I C 2.883 178.917 176.117 -0.138 0.000 1.107 215 I CA 1.905 63.130 61.300 -0.125 0.000 1.373 215 I CB -0.295 37.665 38.000 -0.067 0.000 1.055 215 I HN 0.965 nan 8.210 nan 0.000 0.418 216 E N 2.386 122.535 120.200 -0.085 0.000 2.171 216 E HA -0.305 4.043 4.350 -0.003 0.000 0.197 216 E C 1.696 178.223 176.600 -0.123 0.000 0.997 216 E CA 1.994 58.344 56.400 -0.083 0.000 0.810 216 E CB -0.279 29.406 29.700 -0.025 0.000 0.738 216 E HN 0.799 nan 8.360 nan 0.000 0.467 217 E N 0.647 120.769 120.200 -0.131 0.000 2.511 217 E HA -0.047 4.301 4.350 -0.003 0.000 0.196 217 E C 1.749 178.162 176.600 -0.312 0.000 1.066 217 E CA 1.025 57.332 56.400 -0.155 0.000 0.871 217 E CB 0.160 29.824 29.700 -0.059 0.000 0.863 217 E HN 0.291 nan 8.360 nan 0.000 0.520 218 V N -3.144 116.516 119.914 -0.424 0.000 3.398 218 V HA 0.183 4.302 4.120 -0.003 0.000 0.298 218 V C 1.842 177.644 176.094 -0.487 0.000 1.496 218 V CA 0.014 61.936 62.300 -0.631 0.000 1.044 218 V CB 0.530 31.692 31.823 -1.103 0.000 0.880 218 V HN 0.027 nan 8.190 nan 0.000 0.443 219 M N 3.116 122.519 119.600 -0.329 0.000 2.143 219 M HA -0.106 4.373 4.480 -0.003 0.000 0.258 219 M C 1.972 178.124 176.300 -0.247 0.000 1.071 219 M CA 2.530 57.675 55.300 -0.258 0.000 1.088 219 M CB -0.838 31.637 32.600 -0.208 0.000 1.360 219 M HN 0.503 nan 8.290 nan 0.000 0.404 220 A N -1.104 121.567 122.820 -0.247 0.000 1.930 220 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 220 A C 2.038 179.507 177.584 -0.193 0.000 1.175 220 A CA 1.699 53.615 52.037 -0.202 0.000 0.627 220 A CB -0.636 18.256 19.000 -0.181 0.000 0.815 220 A HN 0.666 nan 8.150 nan 0.000 0.443 221 E N -0.981 119.056 120.200 -0.271 0.000 2.474 221 E HA 0.211 4.559 4.350 -0.003 0.000 0.195 221 E C -0.543 175.929 176.600 -0.214 0.000 1.039 221 E CA -0.271 55.962 56.400 -0.278 0.000 0.881 221 E CB 0.536 29.979 29.700 -0.428 0.000 0.970 221 E HN 0.279 nan 8.360 nan 0.000 0.486 222 V N 0.867 120.675 119.914 -0.177 0.000 2.612 222 V HA 0.077 4.195 4.120 -0.003 0.000 0.301 222 V C 0.140 176.238 176.094 0.006 0.000 1.046 222 V CA -0.287 61.971 62.300 -0.071 0.000 0.946 222 V CB 1.828 33.538 31.823 -0.188 0.000 1.003 222 V HN 0.031 nan 8.190 nan 0.000 0.459 223 D N 3.419 123.858 120.400 0.065 0.000 2.527 223 D HA 0.210 4.848 4.640 -0.003 0.000 0.249 223 D C 0.130 176.445 176.300 0.024 0.000 1.029 223 D CA 0.877 54.896 54.000 0.032 0.000 0.951 223 D CB 0.354 41.164 40.800 0.017 0.000 1.093 223 D HN 0.267 nan 8.370 nan 0.000 0.464 224 I N 2.191 122.791 120.570 0.051 0.000 2.339 224 I HA 0.236 4.404 4.170 -0.003 0.000 0.290 224 I C -0.071 176.116 176.117 0.117 0.000 0.994 224 I CA -0.446 60.904 61.300 0.082 0.000 1.191 224 I CB 1.723 39.776 38.000 0.088 0.000 1.343 224 I HN -0.013 nan 8.210 nan 0.000 0.458 225 L N 7.932 129.227 121.223 0.120 0.000 2.277 225 L HA 0.323 4.661 4.340 -0.003 0.000 0.284 225 L C -1.439 175.546 176.870 0.191 0.000 1.028 225 L CA -0.695 54.218 54.840 0.123 0.000 0.835 225 L CB 0.883 42.975 42.059 0.055 0.000 1.215 225 L HN 0.521 nan 8.230 nan 0.000 0.425 226 Y N 6.244 126.591 120.300 0.080 0.000 2.595 226 Y HA 0.321 4.869 4.550 -0.003 0.000 0.336 226 Y C 0.078 175.986 175.900 0.013 0.000 0.996 226 Y CA -0.864 57.276 58.100 0.066 0.000 1.260 226 Y CB 0.632 39.146 38.460 0.091 0.000 1.108 226 Y HN 0.489 nan 8.280 nan 0.000 0.509 227 M N 4.339 123.834 119.600 -0.174 0.000 2.242 227 M HA 0.263 4.741 4.480 -0.003 0.000 0.344 227 M C 0.002 175.985 176.300 -0.529 0.000 1.140 227 M CA 0.239 55.401 55.300 -0.230 0.000 1.160 227 M CB 0.839 33.322 32.600 -0.195 0.000 1.491 227 M HN 0.517 nan 8.290 nan 0.000 0.459 228 T N 1.675 116.039 114.554 -0.317 0.000 2.924 228 T HA 0.617 4.966 4.350 -0.003 0.000 0.291 228 T C -0.200 174.394 174.700 -0.178 0.000 1.045 228 T CA -1.143 60.769 62.100 -0.313 0.000 1.015 228 T CB 1.604 70.444 68.868 -0.046 0.000 1.103 228 T HN 0.626 nan 8.240 nan 0.000 0.496 229 R N 0.466 120.941 120.500 -0.040 0.000 2.298 229 R HA 0.574 4.912 4.340 -0.003 0.000 0.310 229 R C -0.872 175.497 176.300 0.115 0.000 1.068 229 R CA -0.750 55.418 56.100 0.113 0.000 0.957 229 R CB 0.111 30.524 30.300 0.188 0.000 1.003 229 R HN 0.299 nan 8.270 nan 0.000 0.454 230 V N 3.967 123.964 119.914 0.138 0.000 2.408 230 V HA 0.001 4.119 4.120 -0.003 0.000 0.267 230 V C 0.531 176.758 176.094 0.221 0.000 1.047 230 V CA -0.321 62.077 62.300 0.163 0.000 0.937 230 V CB 1.144 33.036 31.823 0.115 0.000 0.999 230 V HN 0.714 nan 8.190 nan 0.000 0.472 231 Q N 5.380 125.281 119.800 0.168 0.000 2.465 231 Q HA 0.003 4.341 4.340 -0.003 0.000 0.237 231 Q C 1.473 177.544 176.000 0.119 0.000 1.288 231 Q CA -0.260 55.613 55.803 0.118 0.000 0.888 231 Q CB 0.503 29.292 28.738 0.084 0.000 1.570 231 Q HN 0.737 nan 8.270 nan 0.000 0.532 232 K N 1.732 122.190 120.400 0.096 0.000 2.442 232 K HA -0.187 4.131 4.320 -0.003 0.000 0.199 232 K C 0.447 177.039 176.600 -0.013 0.000 1.044 232 K CA 1.181 57.480 56.287 0.020 0.000 0.941 232 K CB 0.309 32.604 32.500 -0.342 0.000 0.759 232 K HN 0.203 nan 8.250 nan 0.000 0.472 233 E N 0.930 121.121 120.200 -0.016 0.000 2.152 233 E HA -0.036 4.313 4.350 -0.003 0.000 0.192 233 E C 1.103 177.695 176.600 -0.012 0.000 0.983 233 E CA 0.777 57.161 56.400 -0.027 0.000 0.818 233 E CB -0.017 29.658 29.700 -0.042 0.000 0.758 233 E HN 0.291 nan 8.360 nan 0.000 0.467 234 R N 0.558 121.060 120.500 0.002 0.000 2.547 234 R HA 0.275 4.614 4.340 -0.003 0.000 0.258 234 R C -0.148 176.195 176.300 0.071 0.000 1.115 234 R CA 0.125 56.231 56.100 0.010 0.000 1.152 234 R CB -0.449 29.852 30.300 0.000 0.000 1.221 234 R HN 0.150 nan 8.270 nan 0.000 0.539 235 L N -0.968 120.296 121.223 0.069 0.000 2.622 235 L HA 0.292 4.630 4.340 -0.003 0.000 0.258 235 L C -1.073 175.839 176.870 0.071 0.000 0.996 235 L CA -1.089 53.809 54.840 0.097 0.000 0.858 235 L CB 2.513 44.678 42.059 0.177 0.000 1.449 235 L HN -0.163 nan 8.230 nan 0.000 0.411 236 D N 0.734 121.180 120.400 0.075 0.000 2.210 236 D HA 0.332 4.971 4.640 -0.003 0.000 0.249 236 D C -1.789 174.560 176.300 0.081 0.000 1.062 236 D CA -1.548 52.485 54.000 0.055 0.000 0.891 236 D CB 2.046 42.874 40.800 0.046 0.000 1.186 236 D HN 0.136 nan 8.370 nan 0.000 0.432 237 P HA -0.192 nan 4.420 nan 0.000 0.218 237 P C 0.645 178.011 177.300 0.109 0.000 1.150 237 P CA 1.337 64.470 63.100 0.055 0.000 0.841 237 P CB 0.158 31.861 31.700 0.004 0.000 0.784 238 S N -1.473 114.271 115.700 0.074 0.000 2.478 238 S HA -0.038 4.430 4.470 -0.003 0.000 0.222 238 S C 1.930 176.561 174.600 0.051 0.000 1.008 238 S CA 0.362 58.596 58.200 0.057 0.000 0.928 238 S CB -0.569 62.651 63.200 0.035 0.000 0.781 238 S HN 0.263 nan 8.310 nan 0.000 0.518 239 E N 0.659 120.899 120.200 0.067 0.000 2.060 239 E HA -0.120 4.228 4.350 -0.003 0.000 0.189 239 E C 1.853 178.465 176.600 0.020 0.000 0.974 239 E CA 0.488 56.913 56.400 0.043 0.000 0.808 239 E CB -0.300 29.433 29.700 0.055 0.000 0.768 239 E HN 0.546 nan 8.360 nan 0.000 0.453 240 Y N 1.190 121.475 120.300 -0.025 0.000 2.053 240 Y HA -0.271 4.278 4.550 -0.003 0.000 0.277 240 Y C 2.033 177.897 175.900 -0.060 0.000 1.159 240 Y CA 2.368 60.446 58.100 -0.036 0.000 1.125 240 Y CB -0.544 37.903 38.460 -0.022 0.000 0.969 240 Y HN 0.124 nan 8.280 nan 0.000 0.492 241 A N -0.202 122.688 122.820 0.116 0.000 2.239 241 A HA -0.112 4.206 4.320 -0.003 0.000 0.209 241 A C 1.850 179.394 177.584 -0.067 0.000 1.171 241 A CA 1.270 53.320 52.037 0.022 0.000 0.768 241 A CB -0.733 18.331 19.000 0.107 0.000 0.790 241 A HN 0.605 nan 8.150 nan 0.000 0.478 242 N N 0.324 118.974 118.700 -0.083 0.000 2.368 242 N HA -0.057 4.681 4.740 -0.003 0.000 0.176 242 N C 0.754 176.193 175.510 -0.118 0.000 1.021 242 N CA 1.069 54.075 53.050 -0.072 0.000 0.888 242 N CB -0.136 38.328 38.487 -0.039 0.000 0.995 242 N HN 0.302 nan 8.380 nan 0.000 0.437 243 V N 0.641 120.428 119.914 -0.212 0.000 2.459 243 V HA 0.103 4.221 4.120 -0.003 0.000 0.255 243 V C 1.279 177.190 176.094 -0.305 0.000 1.015 243 V CA -0.239 61.885 62.300 -0.294 0.000 1.163 243 V CB -0.652 30.855 31.823 -0.526 0.000 1.109 243 V HN 0.228 nan 8.190 nan 0.000 0.473 244 K N 3.734 124.075 120.400 -0.099 0.000 9.450 244 K HA -0.297 4.022 4.320 -0.003 0.000 0.442 244 K C 0.779 177.376 176.600 -0.005 0.000 0.533 244 K CA 2.598 58.889 56.287 0.008 0.000 1.573 244 K CB -1.662 30.939 32.500 0.168 0.000 0.795 244 K HN 1.746 nan 8.250 nan 0.000 1.113 245 A N 1.241 124.059 122.820 -0.004 0.000 2.816 245 A HA 0.354 4.672 4.320 -0.003 0.000 0.208 245 A C -0.409 177.164 177.584 -0.018 0.000 0.896 245 A CA 0.742 52.775 52.037 -0.005 0.000 1.183 245 A CB 0.603 19.620 19.000 0.029 0.000 1.249 245 A HN 0.398 nan 8.150 nan 0.000 0.484 246 Q N -1.751 117.972 119.800 -0.128 0.000 0.503 246 Q HA -0.186 4.152 4.340 -0.003 0.000 0.219 246 Q C -0.987 175.024 176.000 0.017 0.000 1.105 246 Q CA 1.114 56.763 55.803 -0.257 0.000 0.198 246 Q CB -0.735 27.902 28.738 -0.169 0.000 5.618 246 Q HN 0.706 nan 8.270 nan 0.000 0.294 247 F N 0.443 120.372 119.950 -0.035 0.000 2.627 247 F HA 0.400 4.925 4.527 -0.002 0.000 0.329 247 F C 0.427 176.218 175.800 -0.016 0.000 1.378 247 F CA -0.770 57.219 58.000 -0.017 0.000 1.134 247 F CB 0.334 39.326 39.000 -0.013 0.000 1.229 247 F HN 0.262 nan 8.300 nan 0.000 0.537 248 V N -0.206 119.780 119.914 0.121 0.000 2.919 248 V HA 0.819 4.938 4.120 -0.003 0.000 0.316 248 V C -0.932 175.206 176.094 0.074 0.000 1.077 248 V CA -1.138 61.206 62.300 0.072 0.000 0.977 248 V CB 2.582 34.426 31.823 0.035 0.000 1.039 248 V HN 0.212 nan 8.190 nan 0.000 0.441 249 L N 3.128 124.386 121.223 0.058 0.000 2.346 249 L HA 0.826 5.164 4.340 -0.003 0.000 0.274 249 L C -0.175 176.727 176.870 0.052 0.000 1.007 249 L CA -0.245 54.627 54.840 0.053 0.000 0.818 249 L CB 1.678 43.768 42.059 0.051 0.000 1.284 249 L HN 0.882 nan 8.230 nan 0.000 0.424 250 R N 3.196 123.728 120.500 0.054 0.000 2.795 250 R HA 0.631 4.969 4.340 -0.003 0.000 0.275 250 R C 0.679 177.017 176.300 0.063 0.000 0.981 250 R CA -0.317 55.817 56.100 0.057 0.000 0.917 250 R CB 1.683 32.013 30.300 0.049 0.000 1.202 250 R HN 0.832 nan 8.270 nan 0.000 0.469 251 A N 1.227 124.091 122.820 0.073 0.000 1.915 251 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 251 A C 1.831 179.464 177.584 0.081 0.000 1.198 251 A CA 2.591 54.676 52.037 0.081 0.000 0.647 251 A CB -0.807 18.241 19.000 0.081 0.000 0.825 251 A HN 0.779 nan 8.150 nan 0.000 0.456 252 S N 0.511 116.253 115.700 0.070 0.000 2.392 252 S HA -0.221 4.247 4.470 -0.003 0.000 0.232 252 S C 1.379 176.077 174.600 0.164 0.000 1.041 252 S CA 1.582 59.828 58.200 0.077 0.000 1.026 252 S CB -0.582 62.640 63.200 0.037 0.000 0.845 252 S HN 0.692 nan 8.310 nan 0.000 0.465 253 D N 1.333 121.796 120.400 0.105 0.000 2.269 253 D HA 0.051 4.689 4.640 -0.003 0.000 0.208 253 D C 1.587 177.896 176.300 0.014 0.000 0.963 253 D CA 0.594 54.639 54.000 0.075 0.000 0.864 253 D CB -0.220 40.602 40.800 0.038 0.000 0.936 253 D HN 0.384 nan 8.370 nan 0.000 0.505 254 L N 1.321 122.553 121.223 0.015 0.000 2.554 254 L HA -0.024 4.314 4.340 -0.003 0.000 0.226 254 L C 2.207 179.039 176.870 -0.064 0.000 1.137 254 L CA 0.238 55.031 54.840 -0.079 0.000 0.863 254 L CB -0.544 41.476 42.059 -0.064 0.000 0.985 254 L HN 0.195 nan 8.230 nan 0.000 0.451 255 H N -0.863 118.186 119.070 -0.034 0.000 2.560 255 H HA -0.080 4.474 4.556 -0.003 0.000 0.283 255 H C 0.792 176.109 175.328 -0.019 0.000 1.028 255 H CA 1.132 57.174 56.048 -0.010 0.000 1.221 255 H CB -0.093 29.669 29.762 -0.000 0.000 1.363 255 H HN 0.334 nan 8.280 nan 0.000 0.594 256 N N 0.114 118.557 118.700 -0.430 0.000 2.197 256 N HA 0.255 4.994 4.740 -0.003 0.000 0.201 256 N C 0.215 175.601 175.510 -0.206 0.000 1.148 256 N CA 0.412 53.255 53.050 -0.345 0.000 0.883 256 N CB 0.764 39.001 38.487 -0.415 0.000 1.012 256 N HN 0.428 nan 8.380 nan 0.000 0.507 257 A N 0.938 123.629 122.820 -0.214 0.000 2.483 257 A HA 0.154 4.472 4.320 -0.003 0.000 0.238 257 A C 0.282 177.817 177.584 -0.082 0.000 1.070 257 A CA -0.020 51.886 52.037 -0.218 0.000 0.770 257 A CB 0.267 18.994 19.000 -0.454 0.000 1.008 257 A HN 0.184 nan 8.150 nan 0.000 0.497 258 K N 0.934 121.306 120.400 -0.046 0.000 2.336 258 K HA 0.257 4.575 4.320 -0.003 0.000 0.262 258 K C 1.373 178.053 176.600 0.134 0.000 0.992 258 K CA 0.310 56.610 56.287 0.021 0.000 0.927 258 K CB 0.417 32.920 32.500 0.004 0.000 0.956 258 K HN 0.725 nan 8.250 nan 0.000 0.495 259 A N 2.284 125.155 122.820 0.086 0.000 1.978 259 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 259 A C 1.460 179.035 177.584 -0.015 0.000 1.170 259 A CA 2.035 54.101 52.037 0.049 0.000 0.636 259 A CB -0.708 18.280 19.000 -0.019 0.000 0.810 259 A HN 0.897 nan 8.150 nan 0.000 0.448 260 N N -1.362 117.330 118.700 -0.014 0.000 2.322 260 N HA 0.092 4.831 4.740 -0.003 0.000 0.194 260 N C 0.473 175.964 175.510 -0.032 0.000 1.126 260 N CA -0.046 52.962 53.050 -0.070 0.000 0.845 260 N CB -0.185 38.250 38.487 -0.086 0.000 0.976 260 N HN 0.330 nan 8.380 nan 0.000 0.475 261 M N 1.440 121.097 119.600 0.095 0.000 2.219 261 M HA 0.199 4.677 4.480 -0.003 0.000 0.353 261 M C -0.928 175.472 176.300 0.167 0.000 1.304 261 M CA 0.367 55.725 55.300 0.097 0.000 1.115 261 M CB 0.413 33.032 32.600 0.032 0.000 1.664 261 M HN 0.009 nan 8.290 nan 0.000 0.459 262 K N 4.088 124.528 120.400 0.067 0.000 2.371 262 K HA 0.567 4.885 4.320 -0.003 0.000 0.251 262 K C -1.441 175.246 176.600 0.145 0.000 0.934 262 K CA -0.702 55.640 56.287 0.092 0.000 0.798 262 K CB 2.199 34.663 32.500 -0.060 0.000 1.204 262 K HN 0.524 nan 8.250 nan 0.000 0.427 263 V N 4.044 124.085 119.914 0.211 0.000 2.394 263 V HA 0.452 4.571 4.120 -0.003 0.000 0.282 263 V C 0.135 176.408 176.094 0.298 0.000 1.031 263 V CA -0.773 61.663 62.300 0.227 0.000 0.881 263 V CB 0.976 32.960 31.823 0.269 0.000 0.982 263 V HN 0.484 nan 8.190 nan 0.000 0.451 264 L N 4.444 125.802 121.223 0.225 0.000 2.333 264 L HA 0.743 5.081 4.340 -0.003 0.000 0.269 264 L C -0.703 176.130 176.870 -0.062 0.000 1.010 264 L CA -0.729 54.220 54.840 0.183 0.000 0.818 264 L CB 2.127 44.327 42.059 0.235 0.000 1.306 264 L HN 0.628 nan 8.230 nan 0.000 0.430 265 H N 2.646 121.586 119.070 -0.216 0.000 3.137 265 H HA 0.181 4.735 4.556 -0.003 0.000 0.336 265 H C -2.488 172.702 175.328 -0.230 0.000 1.055 265 H CA -1.221 54.607 56.048 -0.367 0.000 1.349 265 H CB 2.992 32.550 29.762 -0.341 0.000 1.939 265 H HN 0.239 nan 8.280 nan 0.000 0.487 266 P HA -0.041 nan 4.420 nan 0.000 0.223 266 P C -0.006 177.398 177.300 0.173 0.000 1.144 266 P CA 0.455 63.650 63.100 0.158 0.000 0.783 266 P CB 0.951 32.739 31.700 0.147 0.000 0.771 267 L N -3.092 118.232 121.223 0.167 0.000 0.586 267 L HA -0.136 4.202 4.340 -0.003 0.000 0.356 267 L C -2.314 174.558 176.870 0.003 0.000 1.004 267 L CA -0.758 53.987 54.840 -0.158 0.000 1.223 267 L CB -1.756 40.265 42.059 -0.064 0.000 0.012 267 L HN 0.011 nan 8.230 nan 0.000 0.092 268 P HA 0.269 nan 4.420 nan 0.000 0.277 268 P C -1.190 175.960 177.300 -0.251 0.000 1.240 268 P CA -0.406 62.625 63.100 -0.116 0.000 0.798 268 P CB 0.720 32.403 31.700 -0.028 0.000 0.979 269 R N 2.688 122.989 120.500 -0.332 0.000 2.494 269 R HA 0.177 4.515 4.340 -0.003 0.000 0.284 269 R C 0.208 176.419 176.300 -0.149 0.000 1.525 269 R CA -0.428 55.456 56.100 -0.360 0.000 1.460 269 R CB -0.262 29.604 30.300 -0.724 0.000 1.134 269 R HN 0.306 nan 8.270 nan 0.000 0.592 270 V N -0.183 119.696 119.914 -0.058 0.000 2.307 270 V HA -0.052 4.066 4.120 -0.003 0.000 0.245 270 V C 1.053 177.146 176.094 -0.001 0.000 1.045 270 V CA 2.090 64.381 62.300 -0.016 0.000 1.024 270 V CB -0.420 31.409 31.823 0.011 0.000 0.651 270 V HN 0.645 nan 8.190 nan 0.000 0.449 271 D N -0.882 119.532 120.400 0.022 0.000 2.412 271 D HA -0.008 4.631 4.640 -0.003 0.000 0.298 271 D C 1.967 178.291 176.300 0.041 0.000 1.136 271 D CA 0.545 54.573 54.000 0.045 0.000 0.988 271 D CB 0.095 40.953 40.800 0.096 0.000 1.712 271 D HN 0.458 nan 8.370 nan 0.000 0.503 272 E N 1.019 121.253 120.200 0.055 0.000 2.331 272 E HA -0.119 4.230 4.350 -0.003 0.000 0.199 272 E C 0.363 176.979 176.600 0.028 0.000 1.008 272 E CA 0.760 57.191 56.400 0.053 0.000 0.843 272 E CB 0.142 29.890 29.700 0.079 0.000 0.761 272 E HN 0.441 nan 8.360 nan 0.000 0.507 273 I N 1.307 121.866 120.570 -0.018 0.000 2.418 273 I HA 0.369 4.538 4.170 -0.003 0.000 0.287 273 I C -0.162 175.939 176.117 -0.026 0.000 1.008 273 I CA -1.025 60.249 61.300 -0.044 0.000 1.104 273 I CB 1.824 39.715 38.000 -0.181 0.000 1.264 273 I HN -0.033 nan 8.210 nan 0.000 0.438 274 A N 4.052 126.884 122.820 0.020 0.000 2.407 274 A HA 0.248 4.566 4.320 -0.003 0.000 0.248 274 A C 1.256 178.875 177.584 0.058 0.000 1.082 274 A CA -0.072 51.986 52.037 0.035 0.000 0.785 274 A CB 0.352 19.378 19.000 0.044 0.000 1.020 274 A HN 0.807 nan 8.150 nan 0.000 0.489 275 T N 0.870 115.462 114.554 0.063 0.000 2.869 275 T HA -0.169 4.180 4.350 -0.003 0.000 0.270 275 T C 1.163 175.923 174.700 0.100 0.000 1.082 275 T CA 2.219 64.373 62.100 0.090 0.000 1.123 275 T CB -0.467 68.445 68.868 0.073 0.000 0.856 275 T HN 0.909 nan 8.240 nan 0.000 0.499 276 D N 0.428 120.878 120.400 0.084 0.000 2.347 276 D HA -0.004 4.634 4.640 -0.003 0.000 0.213 276 D C 1.747 178.109 176.300 0.103 0.000 0.985 276 D CA 0.209 54.258 54.000 0.083 0.000 0.879 276 D CB -0.645 40.195 40.800 0.065 0.000 0.919 276 D HN 0.296 nan 8.370 nan 0.000 0.526 277 V N 1.110 121.098 119.914 0.123 0.000 2.667 277 V HA -0.169 3.949 4.120 -0.003 0.000 0.252 277 V C 1.376 177.573 176.094 0.172 0.000 1.065 277 V CA 1.615 64.009 62.300 0.156 0.000 1.083 277 V CB -0.497 31.436 31.823 0.184 0.000 0.692 277 V HN 0.068 nan 8.190 nan 0.000 0.468 278 D N 0.378 120.887 120.400 0.182 0.000 2.263 278 D HA -0.133 4.506 4.640 -0.003 0.000 0.208 278 D C 2.002 178.361 176.300 0.098 0.000 0.971 278 D CA 1.069 55.169 54.000 0.166 0.000 0.867 278 D CB -0.138 40.799 40.800 0.228 0.000 0.929 278 D HN 0.408 nan 8.370 nan 0.000 0.492 279 K N -0.099 120.358 120.400 0.095 0.000 2.367 279 K HA 0.070 4.388 4.320 -0.003 0.000 0.194 279 K C 0.660 177.303 176.600 0.070 0.000 1.027 279 K CA 0.010 56.340 56.287 0.071 0.000 1.075 279 K CB 0.627 33.166 32.500 0.064 0.000 0.845 279 K HN 0.176 nan 8.250 nan 0.000 0.529 280 T N -0.710 113.901 114.554 0.095 0.000 2.828 280 T HA 0.122 4.471 4.350 -0.003 0.000 0.290 280 T C -1.553 173.191 174.700 0.074 0.000 1.019 280 T CA -1.492 60.673 62.100 0.108 0.000 1.031 280 T CB 0.825 69.810 68.868 0.195 0.000 1.001 280 T HN -0.127 nan 8.240 nan 0.000 0.531 281 P HA -0.047 nan 4.420 nan 0.000 0.230 281 P C 0.633 177.908 177.300 -0.042 0.000 1.158 281 P CA 1.049 64.116 63.100 -0.055 0.000 0.769 281 P CB -0.197 31.398 31.700 -0.174 0.000 0.807 282 H N -0.293 118.834 119.070 0.095 0.000 2.548 282 H HA 0.314 4.868 4.556 -0.004 0.000 0.265 282 H C 0.966 176.379 175.328 0.142 0.000 0.969 282 H CA -0.012 56.089 56.048 0.089 0.000 1.155 282 H CB -0.055 29.741 29.762 0.057 0.000 1.394 282 H HN 0.109 nan 8.280 nan 0.000 0.570 283 A N 0.349 123.286 122.820 0.195 0.000 2.404 283 A HA 0.051 4.369 4.320 -0.003 0.000 0.273 283 A C 0.001 177.510 177.584 -0.126 0.000 1.144 283 A CA -0.192 51.803 52.037 -0.069 0.000 0.806 283 A CB -0.035 18.826 19.000 -0.232 0.000 1.080 283 A HN 0.739 nan 8.150 nan 0.000 0.509 284 W N 3.373 124.382 121.300 -0.484 0.000 1.762 284 W HA 0.074 4.733 4.660 -0.002 0.000 0.260 284 W C 0.027 176.393 176.519 -0.256 0.000 0.846 284 W CA 0.011 57.183 57.345 -0.289 0.000 1.326 284 W CB 0.260 29.660 29.460 -0.100 0.000 1.010 284 W HN 1.074 nan 8.180 nan 0.000 0.482 285 Y N -1.412 118.805 120.300 -0.138 0.000 2.274 285 Y HA -0.129 4.419 4.550 -0.003 0.000 0.290 285 Y C 1.824 177.611 175.900 -0.188 0.000 1.145 285 Y CA 0.952 58.923 58.100 -0.214 0.000 1.203 285 Y CB -1.646 36.578 38.460 -0.393 0.000 0.984 285 Y HN -0.237 nan 8.280 nan 0.000 0.533 286 F N 0.633 120.494 119.950 -0.149 0.000 2.187 286 F HA -0.076 4.450 4.527 -0.003 0.000 0.295 286 F C 2.224 177.903 175.800 -0.201 0.000 1.091 286 F CA 0.769 58.692 58.000 -0.129 0.000 1.308 286 F CB -1.058 37.841 39.000 -0.168 0.000 1.030 286 F HN 0.030 nan 8.300 nan 0.000 0.487 287 Q N 0.079 119.743 119.800 -0.228 0.000 2.170 287 Q HA -0.208 4.131 4.340 -0.003 0.000 0.203 287 Q C 2.214 178.147 176.000 -0.111 0.000 0.976 287 Q CA 1.479 57.068 55.803 -0.357 0.000 0.858 287 Q CB -0.518 27.579 28.738 -1.069 0.000 0.907 287 Q HN 0.529 nan 8.270 nan 0.000 0.433 288 Q N -0.044 119.734 119.800 -0.037 0.000 2.050 288 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 288 Q C 1.864 177.934 176.000 0.116 0.000 0.980 288 Q CA 1.487 57.362 55.803 0.121 0.000 0.840 288 Q CB -0.201 28.639 28.738 0.171 0.000 0.898 288 Q HN 0.414 nan 8.270 nan 0.000 0.424 289 A N 0.302 123.188 122.820 0.110 0.000 2.015 289 A HA -0.058 4.260 4.320 -0.003 0.000 0.219 289 A C 2.193 179.810 177.584 0.056 0.000 1.163 289 A CA 1.400 53.496 52.037 0.099 0.000 0.646 289 A CB -0.972 18.116 19.000 0.146 0.000 0.806 289 A HN 0.605 nan 8.150 nan 0.000 0.448 290 G N -0.210 108.622 108.800 0.052 0.000 2.448 290 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.218 290 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.218 290 G C 1.222 176.167 174.900 0.075 0.000 1.135 290 G CA 0.796 45.918 45.100 0.038 0.000 0.784 290 G HN 0.522 nan 8.290 nan 0.000 0.543 291 N N 1.146 119.958 118.700 0.186 0.000 2.512 291 N HA -0.033 4.705 4.740 -0.003 0.000 0.183 291 N C 2.243 177.886 175.510 0.221 0.000 1.073 291 N CA 0.823 54.100 53.050 0.379 0.000 0.911 291 N CB -0.317 38.438 38.487 0.446 0.000 0.964 291 N HN 0.300 nan 8.380 nan 0.000 0.447 292 G N 1.268 110.105 108.800 0.062 0.000 2.450 292 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.220 292 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.220 292 G C 1.446 176.239 174.900 -0.179 0.000 1.130 292 G CA 0.257 45.330 45.100 -0.045 0.000 0.760 292 G HN 0.191 nan 8.290 nan 0.000 0.557 293 I N 0.211 120.598 120.570 -0.306 0.000 2.202 293 I HA -0.016 4.152 4.170 -0.003 0.000 0.242 293 I C 2.434 178.213 176.117 -0.562 0.000 1.091 293 I CA 0.923 61.924 61.300 -0.499 0.000 1.368 293 I CB -1.101 36.470 38.000 -0.716 0.000 1.058 293 I HN 0.090 nan 8.210 nan 0.000 0.410 294 F N 1.228 121.177 119.950 -0.002 0.000 2.234 294 F HA 0.029 4.554 4.527 -0.003 0.000 0.296 294 F C 2.639 178.329 175.800 -0.183 0.000 1.089 294 F CA 0.856 58.807 58.000 -0.082 0.000 1.343 294 F CB -1.349 37.610 39.000 -0.069 0.000 1.040 294 F HN -0.014 nan 8.300 nan 0.000 0.498 295 A N 0.712 123.497 122.820 -0.059 0.000 1.883 295 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 295 A C 2.343 179.872 177.584 -0.091 0.000 1.186 295 A CA 1.675 53.657 52.037 -0.091 0.000 0.624 295 A CB -0.620 18.380 19.000 0.001 0.000 0.822 295 A HN 0.333 nan 8.150 nan 0.000 0.444 296 R N -0.882 119.529 120.500 -0.150 0.000 2.153 296 R HA -0.025 4.313 4.340 -0.003 0.000 0.218 296 R C 2.366 178.634 176.300 -0.053 0.000 1.072 296 R CA 0.968 56.969 56.100 -0.164 0.000 0.990 296 R CB -0.297 29.735 30.300 -0.446 0.000 0.889 296 R HN 0.658 nan 8.270 nan 0.000 0.452 297 Q N 0.747 120.512 119.800 -0.058 0.000 2.061 297 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 297 Q C 2.294 178.307 176.000 0.021 0.000 0.984 297 Q CA 1.807 57.611 55.803 0.001 0.000 0.846 297 Q CB -0.190 28.561 28.738 0.022 0.000 0.902 297 Q HN 0.364 nan 8.270 nan 0.000 0.421 298 A N 0.635 123.456 122.820 0.002 0.000 1.892 298 A HA -0.221 4.098 4.320 -0.003 0.000 0.218 298 A C 2.012 179.611 177.584 0.026 0.000 1.188 298 A CA 1.396 53.433 52.037 0.001 0.000 0.631 298 A CB -0.709 18.264 19.000 -0.044 0.000 0.822 298 A HN 0.329 nan 8.150 nan 0.000 0.447 299 L N -0.566 120.677 121.223 0.034 0.000 2.056 299 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 299 L C 2.420 179.338 176.870 0.080 0.000 1.078 299 L CA 1.401 56.279 54.840 0.064 0.000 0.749 299 L CB -0.350 41.760 42.059 0.084 0.000 0.901 299 L HN 0.411 nan 8.230 nan 0.000 0.433 300 L N -1.545 119.731 121.223 0.089 0.000 2.093 300 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 300 L C 2.579 179.495 176.870 0.077 0.000 1.085 300 L CA 1.014 55.910 54.840 0.092 0.000 0.755 300 L CB -0.754 41.366 42.059 0.102 0.000 0.904 300 L HN 0.310 nan 8.230 nan 0.000 0.435 301 A N 0.417 123.277 122.820 0.067 0.000 1.855 301 A HA -0.151 4.167 4.320 -0.003 0.000 0.215 301 A C 2.194 179.827 177.584 0.082 0.000 1.191 301 A CA 1.328 53.404 52.037 0.065 0.000 0.613 301 A CB -0.717 18.313 19.000 0.050 0.000 0.829 301 A HN 0.340 nan 8.150 nan 0.000 0.442 302 L N -0.561 120.710 121.223 0.079 0.000 2.083 302 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 302 L C 2.446 179.403 176.870 0.145 0.000 1.083 302 L CA 0.851 55.752 54.840 0.102 0.000 0.752 302 L CB -0.601 41.505 42.059 0.079 0.000 0.899 302 L HN 0.227 nan 8.230 nan 0.000 0.433 303 V N -0.078 119.893 119.914 0.094 0.000 2.453 303 V HA -0.207 3.911 4.120 -0.003 0.000 0.247 303 V C 2.109 178.219 176.094 0.026 0.000 1.048 303 V CA 1.521 63.839 62.300 0.030 0.000 1.049 303 V CB -0.100 31.728 31.823 0.008 0.000 0.672 303 V HN 0.360 nan 8.190 nan 0.000 0.457 304 L N -0.893 120.395 121.223 0.108 0.000 2.554 304 L HA 0.216 4.554 4.340 -0.003 0.000 0.225 304 L C 0.816 177.859 176.870 0.288 0.000 1.104 304 L CA 0.285 55.213 54.840 0.147 0.000 0.866 304 L CB 0.091 42.204 42.059 0.090 0.000 1.047 304 L HN 0.299 nan 8.230 nan 0.000 0.468 305 N N -0.056 118.806 118.700 0.270 0.000 2.342 305 N HA 0.156 4.895 4.740 -0.003 0.000 0.293 305 N C 0.527 176.048 175.510 0.018 0.000 1.026 305 N CA -0.250 52.884 53.050 0.141 0.000 0.857 305 N CB 2.224 40.753 38.487 0.070 0.000 1.256 305 N HN -0.071 nan 8.380 nan 0.000 0.484 306 R N 1.389 121.672 120.500 -0.362 0.000 2.091 306 R HA -0.164 4.174 4.340 -0.003 0.000 0.238 306 R C -0.588 175.496 176.300 -0.360 0.000 1.136 306 R CA 1.975 57.576 56.100 -0.830 0.000 0.959 306 R CB 0.091 29.991 30.300 -0.666 0.000 0.856 306 R HN 0.734 nan 8.270 nan 0.000 0.437 307 D N -2.205 118.092 120.400 -0.170 0.000 2.654 307 D HA 0.299 4.937 4.640 -0.003 0.000 0.231 307 D C -1.773 174.501 176.300 -0.043 0.000 1.239 307 D CA -0.755 53.195 54.000 -0.083 0.000 0.790 307 D CB 1.152 41.902 40.800 -0.083 0.000 1.480 307 D HN -0.091 nan 8.370 nan 0.000 0.442 308 L N 1.058 122.271 121.223 -0.017 0.000 2.381 308 L HA 0.641 4.980 4.340 -0.003 0.000 0.274 308 L C -1.025 175.843 176.870 -0.004 0.000 0.988 308 L CA -0.958 53.879 54.840 -0.006 0.000 0.824 308 L CB 2.128 44.192 42.059 0.009 0.000 1.263 308 L HN 0.636 nan 8.230 nan 0.000 0.410 309 V N 5.220 125.131 119.914 -0.005 0.000 2.260 309 V HA 0.498 4.616 4.120 -0.003 0.000 0.263 309 V C -0.234 175.860 176.094 -0.001 0.000 1.036 309 V CA -0.522 61.776 62.300 -0.004 0.000 0.874 309 V CB 0.123 31.942 31.823 -0.007 0.000 1.116 309 V HN 0.649 nan 8.190 nan 0.000 0.454 310 L N 0.000 121.224 121.223 0.002 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.842 54.840 0.003 0.000 0.813 310 L CB 0.000 42.062 42.059 0.006 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502