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 3csu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LXXXXXTLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRX XXXXXXXXXX XXXXXXFVLR 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 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 2 N N 2.076 120.766 118.700 -0.017 0.000 2.454 2 N HA 0.300 5.039 4.740 -0.001 0.000 0.254 2 N C -1.444 174.120 175.510 0.090 0.000 1.228 2 N CA -0.188 52.887 53.050 0.042 0.000 0.900 2 N CB 0.552 39.070 38.487 0.051 0.000 1.089 2 N HN 0.116 nan 8.380 nan 0.000 0.449 3 P HA -0.147 nan 4.420 nan 0.000 0.221 3 P C 0.701 178.048 177.300 0.078 0.000 1.145 3 P CA 1.265 64.406 63.100 0.068 0.000 0.795 3 P CB 0.152 31.883 31.700 0.051 0.000 0.775 4 L N -3.459 117.822 121.223 0.097 0.000 2.607 4 L HA 0.144 4.483 4.340 -0.001 0.000 0.228 4 L C 0.839 177.768 176.870 0.099 0.000 1.123 4 L CA -0.627 54.263 54.840 0.084 0.000 0.890 4 L CB -0.515 41.592 42.059 0.080 0.000 1.103 4 L HN -0.108 nan 8.230 nan 0.000 0.468 5 Y N 3.217 123.517 120.300 0.001 0.000 2.804 5 Y HA -0.144 4.406 4.550 -0.001 0.000 0.338 5 Y C 0.965 176.848 175.900 -0.028 0.000 1.252 5 Y CA 0.046 58.143 58.100 -0.005 0.000 1.576 5 Y CB -0.037 38.423 38.460 -0.001 0.000 1.223 5 Y HN 0.222 nan 8.280 nan 0.000 0.536 6 Q N 2.149 121.583 119.800 -0.610 0.000 2.494 6 Q HA -0.257 4.082 4.340 -0.001 0.000 0.266 6 Q C -0.534 175.240 176.000 -0.378 0.000 1.053 6 Q CA 0.903 56.355 55.803 -0.586 0.000 1.029 6 Q CB -1.113 27.161 28.738 -0.773 0.000 1.423 6 Q HN 0.640 nan 8.270 nan 0.000 0.516 7 K N 0.827 121.074 120.400 -0.256 0.000 2.098 7 K HA 0.405 4.724 4.320 -0.001 0.000 0.258 7 K C 0.207 176.661 176.600 -0.245 0.000 0.973 7 K CA -0.630 55.513 56.287 -0.242 0.000 0.898 7 K CB 0.786 33.234 32.500 -0.087 0.000 1.057 7 K HN 0.102 nan 8.250 nan 0.000 0.447 8 H N 1.676 120.733 119.070 -0.022 0.000 2.582 8 H HA 0.235 4.790 4.556 -0.001 0.000 0.345 8 H C 0.057 175.393 175.328 0.013 0.000 1.104 8 H CA -0.179 55.863 56.048 -0.011 0.000 1.390 8 H CB 0.815 30.566 29.762 -0.019 0.000 1.461 8 H HN 0.225 nan 8.280 nan 0.000 0.551 9 I N 5.103 125.769 120.570 0.159 0.000 2.555 9 I HA 0.016 4.185 4.170 -0.001 0.000 0.275 9 I C 0.668 176.853 176.117 0.115 0.000 1.082 9 I CA -0.214 61.160 61.300 0.124 0.000 1.167 9 I CB 0.411 38.489 38.000 0.130 0.000 1.312 9 I HN 0.437 nan 8.210 nan 0.000 0.493 10 I N 1.658 122.285 120.570 0.094 0.000 2.947 10 I HA 0.127 4.296 4.170 -0.001 0.000 0.263 10 I C 1.123 177.283 176.117 0.072 0.000 1.130 10 I CA 0.797 62.135 61.300 0.064 0.000 1.448 10 I CB -0.167 37.853 38.000 0.033 0.000 1.222 10 I HN 0.420 nan 8.210 nan 0.000 0.453 11 S N 0.022 115.765 115.700 0.073 0.000 2.548 11 S HA 0.417 4.887 4.470 -0.001 0.000 0.286 11 S C 0.460 175.108 174.600 0.080 0.000 1.098 11 S CA -0.506 57.739 58.200 0.074 0.000 0.930 11 S CB 1.590 64.822 63.200 0.054 0.000 1.070 11 S HN 0.050 nan 8.310 nan 0.000 0.480 12 I N 4.390 125.013 120.570 0.088 0.000 2.700 12 I HA -0.010 4.159 4.170 -0.001 0.000 0.261 12 I C 1.274 177.431 176.117 0.065 0.000 1.219 12 I CA 1.389 62.740 61.300 0.085 0.000 1.463 12 I CB -0.873 37.181 38.000 0.090 0.000 1.092 12 I HN 0.747 nan 8.210 nan 0.000 0.452 13 N N 0.185 118.919 118.700 0.057 0.000 2.515 13 N HA -0.084 4.656 4.740 -0.001 0.000 0.185 13 N C 0.907 176.436 175.510 0.032 0.000 1.109 13 N CA 0.737 53.812 53.050 0.041 0.000 0.903 13 N CB -0.015 38.496 38.487 0.039 0.000 0.969 13 N HN 0.316 nan 8.380 nan 0.000 0.450 14 D N 0.109 120.533 120.400 0.039 0.000 2.350 14 D HA 0.086 4.725 4.640 -0.001 0.000 0.213 14 D C -0.022 176.298 176.300 0.034 0.000 1.031 14 D CA 0.242 54.262 54.000 0.034 0.000 0.861 14 D CB 0.509 41.333 40.800 0.040 0.000 0.926 14 D HN 0.249 nan 8.370 nan 0.000 0.520 15 L N 1.702 122.949 121.223 0.041 0.000 2.265 15 L HA 0.204 4.543 4.340 -0.001 0.000 0.288 15 L C 0.882 177.762 176.870 0.018 0.000 1.058 15 L CA -0.536 54.330 54.840 0.042 0.000 0.809 15 L CB 1.374 43.472 42.059 0.066 0.000 1.179 15 L HN -0.141 nan 8.230 nan 0.000 0.429 16 S N 2.803 118.507 115.700 0.006 0.000 2.632 16 S HA 0.260 4.729 4.470 -0.001 0.000 0.267 16 S C 1.093 175.663 174.600 -0.050 0.000 1.276 16 S CA -0.690 57.493 58.200 -0.029 0.000 0.998 16 S CB 1.495 64.682 63.200 -0.022 0.000 0.953 16 S HN 0.756 nan 8.310 nan 0.000 0.547 17 R N 0.537 120.954 120.500 -0.138 0.000 2.119 17 R HA -0.196 4.143 4.340 -0.001 0.000 0.246 17 R C 0.934 177.207 176.300 -0.045 0.000 1.146 17 R CA 2.298 58.256 56.100 -0.237 0.000 0.962 17 R CB -0.724 29.340 30.300 -0.394 0.000 0.863 17 R HN 0.761 nan 8.270 nan 0.000 0.442 18 D N 0.437 120.826 120.400 -0.018 0.000 2.117 18 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 18 D C 1.467 177.802 176.300 0.058 0.000 0.987 18 D CA 1.256 55.274 54.000 0.031 0.000 0.829 18 D CB -0.373 40.439 40.800 0.020 0.000 0.961 18 D HN 0.290 nan 8.370 nan 0.000 0.460 19 D N 0.151 120.580 120.400 0.049 0.000 2.097 19 D HA -0.079 4.560 4.640 -0.001 0.000 0.195 19 D C 2.403 178.762 176.300 0.098 0.000 0.989 19 D CA 0.416 54.456 54.000 0.066 0.000 0.827 19 D CB -0.291 40.540 40.800 0.053 0.000 0.966 19 D HN 0.219 nan 8.370 nan 0.000 0.456 20 L N 0.765 122.058 121.223 0.116 0.000 2.012 20 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 20 L C 2.173 179.170 176.870 0.211 0.000 1.073 20 L CA 0.895 55.846 54.840 0.185 0.000 0.748 20 L CB -0.516 41.700 42.059 0.262 0.000 0.891 20 L HN -0.013 nan 8.230 nan 0.000 0.431 21 N N 0.180 119.008 118.700 0.214 0.000 2.104 21 N HA -0.196 4.544 4.740 -0.001 0.000 0.190 21 N C 1.756 177.352 175.510 0.143 0.000 1.024 21 N CA 1.186 54.352 53.050 0.194 0.000 0.853 21 N CB -0.386 38.206 38.487 0.175 0.000 1.008 21 N HN 0.145 nan 8.380 nan 0.000 0.424 22 L N 0.841 122.135 121.223 0.118 0.000 2.017 22 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 22 L C 2.039 178.973 176.870 0.106 0.000 1.073 22 L CA 1.394 56.293 54.840 0.099 0.000 0.745 22 L CB -0.751 41.358 42.059 0.083 0.000 0.894 22 L HN -0.075 nan 8.230 nan 0.000 0.432 23 V N -0.391 119.593 119.914 0.116 0.000 2.343 23 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 23 V C 2.606 178.782 176.094 0.137 0.000 1.051 23 V CA 1.958 64.325 62.300 0.113 0.000 1.036 23 V CB -0.564 31.325 31.823 0.111 0.000 0.654 23 V HN 0.439 nan 8.190 nan 0.000 0.451 24 L N -0.002 121.332 121.223 0.185 0.000 2.046 24 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 24 L C 2.714 179.739 176.870 0.259 0.000 1.077 24 L CA 1.573 56.580 54.840 0.278 0.000 0.747 24 L CB -0.761 41.449 42.059 0.250 0.000 0.896 24 L HN 0.369 nan 8.230 nan 0.000 0.432 25 A N -0.430 122.491 122.820 0.168 0.000 1.873 25 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 25 A C 2.358 180.015 177.584 0.122 0.000 1.186 25 A CA 2.188 54.306 52.037 0.134 0.000 0.616 25 A CB -0.906 18.151 19.000 0.095 0.000 0.823 25 A HN 0.369 nan 8.150 nan 0.000 0.442 26 T N 0.614 115.230 114.554 0.103 0.000 2.684 26 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 26 T C 2.223 176.963 174.700 0.068 0.000 1.036 26 T CA 1.813 63.959 62.100 0.077 0.000 1.148 26 T CB -0.575 68.334 68.868 0.069 0.000 0.863 26 T HN 0.620 nan 8.240 nan 0.000 0.436 27 A N 1.560 124.417 122.820 0.061 0.000 1.892 27 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 27 A C 2.656 180.238 177.584 -0.004 0.000 1.188 27 A CA 2.156 54.162 52.037 -0.052 0.000 0.631 27 A CB -1.198 17.621 19.000 -0.303 0.000 0.822 27 A HN 0.544 nan 8.150 nan 0.000 0.447 28 A N -0.754 122.212 122.820 0.243 0.000 1.930 28 A HA 0.107 4.427 4.320 -0.001 0.000 0.217 28 A C 2.382 180.004 177.584 0.064 0.000 1.175 28 A CA 2.662 54.847 52.037 0.246 0.000 0.627 28 A CB -0.901 18.259 19.000 0.267 0.000 0.815 28 A HN 0.737 nan 8.150 nan 0.000 0.443 29 K N 0.168 120.605 120.400 0.063 0.000 2.032 29 K HA -0.009 4.311 4.320 -0.001 0.000 0.209 29 K C 1.960 178.569 176.600 0.015 0.000 1.048 29 K CA 1.688 57.995 56.287 0.034 0.000 0.927 29 K CB -1.244 31.281 32.500 0.041 0.000 0.712 29 K HN 0.503 nan 8.250 nan 0.000 0.441 30 L N 0.082 121.318 121.223 0.022 0.000 2.056 30 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 30 L C 2.954 179.821 176.870 -0.004 0.000 1.078 30 L CA 1.754 56.616 54.840 0.037 0.000 0.749 30 L CB -0.215 41.893 42.059 0.082 0.000 0.901 30 L HN 0.462 nan 8.230 nan 0.000 0.433 31 K N 0.442 120.750 120.400 -0.154 0.000 2.209 31 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 31 K C 2.043 178.517 176.600 -0.210 0.000 1.048 31 K CA 1.188 57.199 56.287 -0.460 0.000 0.940 31 K CB 0.044 31.942 32.500 -1.004 0.000 0.729 31 K HN 0.279 nan 8.250 nan 0.000 0.451 32 A N 0.978 123.738 122.820 -0.099 0.000 1.874 32 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 32 A C 0.140 177.711 177.584 -0.022 0.000 1.189 32 A CA 1.134 53.141 52.037 -0.050 0.000 0.615 32 A CB -0.144 18.844 19.000 -0.021 0.000 0.830 32 A HN 0.455 nan 8.150 nan 0.000 0.443 33 N N 0.182 118.878 118.700 -0.007 0.000 2.577 33 N HA 0.410 5.150 4.740 -0.001 0.000 0.275 33 N C -3.170 172.356 175.510 0.026 0.000 1.091 33 N CA -1.298 51.758 53.050 0.011 0.000 0.843 33 N CB 2.070 40.564 38.487 0.011 0.000 1.295 33 N HN 0.082 nan 8.380 nan 0.000 0.530 34 P HA 0.041 nan 4.420 nan 0.000 0.269 34 P C -0.777 176.547 177.300 0.041 0.000 1.215 34 P CA -0.029 63.103 63.100 0.054 0.000 0.780 34 P CB 0.708 32.446 31.700 0.064 0.000 0.898 35 Q N 2.041 121.867 119.800 0.044 0.000 3.075 35 Q HA 0.179 4.519 4.340 -0.001 0.000 0.318 35 Q C -1.736 174.282 176.000 0.030 0.000 0.907 35 Q CA -1.439 54.384 55.803 0.032 0.000 0.882 35 Q CB 1.076 29.832 28.738 0.031 0.000 1.386 35 Q HN 0.348 nan 8.270 nan 0.000 0.408 36 P HA -0.173 nan 4.420 nan 0.000 0.224 36 P C 0.259 177.565 177.300 0.011 0.000 1.142 36 P CA 1.305 64.420 63.100 0.026 0.000 0.778 36 P CB 0.446 32.160 31.700 0.023 0.000 0.764 37 E N -1.902 118.298 120.200 0.000 0.000 2.714 37 E HA 0.116 4.465 4.350 -0.001 0.000 0.219 37 E C 1.405 177.989 176.600 -0.026 0.000 0.979 37 E CA -0.438 55.947 56.400 -0.025 0.000 1.092 37 E CB -0.278 29.402 29.700 -0.033 0.000 1.049 37 E HN 0.112 nan 8.360 nan 0.000 0.487 38 L N 0.550 121.771 121.223 -0.002 0.000 2.013 38 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 38 L C 1.312 178.184 176.870 0.003 0.000 1.073 38 L CA 1.945 56.789 54.840 0.008 0.000 0.753 38 L CB -0.117 41.957 42.059 0.024 0.000 0.890 38 L HN 0.101 nan 8.230 nan 0.000 0.432 39 L N -0.917 120.306 121.223 -0.001 0.000 3.108 39 L HA 0.171 4.511 4.340 -0.001 0.000 0.251 39 L C 1.625 178.473 176.870 -0.036 0.000 1.315 39 L CA -0.203 54.638 54.840 0.002 0.000 1.048 39 L CB -0.189 41.884 42.059 0.024 0.000 1.432 39 L HN 0.153 nan 8.230 nan 0.000 0.543 40 K N 0.626 120.960 120.400 -0.109 0.000 2.071 40 K HA -0.239 4.080 4.320 -0.001 0.000 0.217 40 K C 0.936 177.335 176.600 -0.335 0.000 1.054 40 K CA 2.000 58.126 56.287 -0.268 0.000 0.937 40 K CB -0.052 32.200 32.500 -0.414 0.000 0.719 40 K HN 0.556 nan 8.250 nan 0.000 0.454 41 H N -0.330 118.763 119.070 0.038 0.000 2.505 41 H HA 0.155 4.710 4.556 -0.001 0.000 0.289 41 H C -0.512 174.838 175.328 0.037 0.000 1.052 41 H CA -0.567 55.502 56.048 0.036 0.000 1.156 41 H CB 0.513 30.295 29.762 0.033 0.000 1.507 41 H HN -0.063 nan 8.280 nan 0.000 0.548 42 K N 1.300 121.759 120.400 0.098 0.000 2.098 42 K HA 0.388 4.707 4.320 -0.001 0.000 0.261 42 K C -0.368 176.269 176.600 0.063 0.000 0.987 42 K CA -0.701 55.634 56.287 0.079 0.000 0.916 42 K CB 2.533 35.067 32.500 0.056 0.000 1.039 42 K HN -0.109 nan 8.250 nan 0.000 0.455 43 V N 3.648 123.598 119.914 0.059 0.000 2.487 43 V HA 0.474 4.593 4.120 -0.001 0.000 0.298 43 V C -0.051 176.064 176.094 0.034 0.000 1.028 43 V CA -0.819 61.509 62.300 0.046 0.000 0.860 43 V CB 1.489 33.346 31.823 0.057 0.000 0.991 43 V HN 0.579 nan 8.190 nan 0.000 0.427 44 I N 3.431 124.006 120.570 0.009 0.000 2.465 44 I HA 0.686 4.856 4.170 -0.001 0.000 0.291 44 I C 0.387 176.488 176.117 -0.025 0.000 1.014 44 I CA -0.709 60.587 61.300 -0.007 0.000 1.093 44 I CB 2.038 40.025 38.000 -0.021 0.000 1.267 44 I HN 0.683 nan 8.210 nan 0.000 0.431 45 A N 4.023 126.823 122.820 -0.032 0.000 2.362 45 A HA 0.437 4.756 4.320 -0.001 0.000 0.276 45 A C 0.112 177.611 177.584 -0.142 0.000 1.153 45 A CA -0.183 51.812 52.037 -0.070 0.000 0.813 45 A CB 0.598 19.568 19.000 -0.049 0.000 1.081 45 A HN 0.626 nan 8.150 nan 0.000 0.507 46 S N 2.341 117.938 115.700 -0.172 0.000 2.475 46 S HA 0.331 4.800 4.470 -0.001 0.000 0.249 46 S C -0.592 173.814 174.600 -0.322 0.000 1.298 46 S CA -0.544 57.577 58.200 -0.132 0.000 1.125 46 S CB -0.679 62.503 63.200 -0.031 0.000 1.054 46 S HN 0.696 nan 8.310 nan 0.000 0.484 47 C N 5.973 124.963 119.300 -0.516 0.000 2.116 47 C HA 0.437 4.896 4.460 -0.001 0.000 0.367 47 C C -0.152 174.377 174.990 -0.769 0.000 1.039 47 C CA -0.830 57.540 59.018 -1.079 0.000 1.465 47 C CB -2.218 25.091 27.740 -0.719 0.000 1.783 47 C HN 0.800 nan 8.230 nan 0.000 0.470 48 F N 2.801 122.384 119.950 -0.611 0.000 2.499 48 F HA 0.301 4.828 4.527 -0.001 0.000 0.353 48 F C 1.059 176.909 175.800 0.085 0.000 1.196 48 F CA -0.861 57.056 58.000 -0.140 0.000 1.244 48 F CB -0.314 38.636 39.000 -0.084 0.000 1.577 48 F HN 0.509 nan 8.300 nan 0.000 0.614 49 F N 0.519 120.559 119.950 0.151 0.000 2.161 49 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 49 F C 1.326 177.123 175.800 -0.004 0.000 1.089 49 F CA 0.789 58.836 58.000 0.079 0.000 1.282 49 F CB -0.330 38.519 39.000 -0.251 0.000 1.010 49 F HN 0.295 nan 8.300 nan 0.000 0.485 50 E N 0.667 120.979 120.200 0.187 0.000 2.165 50 E HA 0.609 4.958 4.350 -0.001 0.000 0.266 50 E C -0.614 176.113 176.600 0.212 0.000 0.889 50 E CA -1.008 55.472 56.400 0.133 0.000 0.756 50 E CB 1.614 31.358 29.700 0.074 0.000 1.131 50 E HN 0.055 nan 8.360 nan 0.000 0.411 51 A N 3.189 126.115 122.820 0.176 0.000 2.540 51 A HA 0.247 4.566 4.320 -0.001 0.000 0.239 51 A C 0.264 177.958 177.584 0.184 0.000 1.061 51 A CA 0.210 52.353 52.037 0.178 0.000 0.758 51 A CB 0.379 19.434 19.000 0.092 0.000 0.991 51 A HN 0.565 nan 8.150 nan 0.000 0.502 52 S N 1.654 117.463 115.700 0.183 0.000 2.413 52 S HA 0.302 4.771 4.470 -0.001 0.000 0.170 52 S C 0.970 175.562 174.600 -0.013 0.000 1.294 52 S CA 0.051 58.344 58.200 0.155 0.000 1.201 52 S CB -0.115 63.272 63.200 0.311 0.000 1.328 52 S HN 0.789 nan 8.310 nan 0.000 0.418 53 T N 3.871 118.408 114.554 -0.029 0.000 2.597 53 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 53 T C 1.954 176.610 174.700 -0.073 0.000 1.053 53 T CA 1.689 63.740 62.100 -0.082 0.000 1.165 53 T CB -0.188 68.653 68.868 -0.045 0.000 0.863 53 T HN 0.608 nan 8.240 nan 0.000 0.427 54 R N 0.614 121.114 120.500 0.001 0.000 2.083 54 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 54 R C 2.838 179.162 176.300 0.041 0.000 1.137 54 R CA 1.778 57.892 56.100 0.025 0.000 0.951 54 R CB -0.980 29.359 30.300 0.065 0.000 0.851 54 R HN 0.347 nan 8.270 nan 0.000 0.434 55 T N 0.728 115.348 114.554 0.110 0.000 2.708 55 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 55 T C 1.814 176.613 174.700 0.164 0.000 1.037 55 T CA 1.412 63.653 62.100 0.236 0.000 1.146 55 T CB -0.203 68.937 68.868 0.454 0.000 0.865 55 T HN 0.290 nan 8.240 nan 0.000 0.435 56 R N 0.523 120.879 120.500 -0.241 0.000 2.083 56 R HA -0.009 4.330 4.340 -0.001 0.000 0.237 56 R C 2.411 178.594 176.300 -0.196 0.000 1.137 56 R CA 1.217 56.938 56.100 -0.632 0.000 0.951 56 R CB -0.413 29.157 30.300 -1.216 0.000 0.851 56 R HN 0.361 nan 8.270 nan 0.000 0.434 57 L N -0.099 121.041 121.223 -0.137 0.000 2.093 57 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 57 L C 2.657 179.520 176.870 -0.012 0.000 1.085 57 L CA 1.301 56.104 54.840 -0.061 0.000 0.755 57 L CB -0.514 41.512 42.059 -0.056 0.000 0.904 57 L HN 0.312 nan 8.230 nan 0.000 0.435 58 S N -0.083 115.614 115.700 -0.004 0.000 2.356 58 S HA -0.197 4.272 4.470 -0.001 0.000 0.223 58 S C 1.978 176.570 174.600 -0.014 0.000 1.032 58 S CA 1.258 59.435 58.200 -0.038 0.000 1.005 58 S CB -0.281 62.882 63.200 -0.063 0.000 0.867 58 S HN 0.277 nan 8.310 nan 0.000 0.449 59 F N 2.090 122.035 119.950 -0.009 0.000 2.134 59 F HA 0.002 4.528 4.527 -0.001 0.000 0.299 59 F C 2.509 178.290 175.800 -0.032 0.000 1.097 59 F CA 1.683 59.692 58.000 0.015 0.000 1.264 59 F CB -0.482 38.585 39.000 0.111 0.000 1.001 59 F HN 0.363 nan 8.300 nan 0.000 0.479 60 E N -1.175 119.121 120.200 0.160 0.000 2.106 60 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 60 E C 2.094 178.706 176.600 0.020 0.000 0.984 60 E CA 1.659 58.075 56.400 0.027 0.000 0.806 60 E CB -0.408 29.304 29.700 0.019 0.000 0.750 60 E HN 0.319 nan 8.360 nan 0.000 0.458 61 T N 0.991 115.591 114.554 0.078 0.000 2.720 61 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 61 T C 2.159 176.879 174.700 0.033 0.000 1.037 61 T CA 1.433 63.587 62.100 0.090 0.000 1.144 61 T CB -0.202 68.672 68.868 0.010 0.000 0.864 61 T HN 0.063 nan 8.240 nan 0.000 0.444 62 S N 1.412 117.100 115.700 -0.020 0.000 2.383 62 S HA -0.081 4.388 4.470 -0.001 0.000 0.229 62 S C 2.106 176.704 174.600 -0.003 0.000 1.030 62 S CA 1.236 59.412 58.200 -0.039 0.000 1.002 62 S CB -0.421 62.735 63.200 -0.073 0.000 0.829 62 S HN 0.451 nan 8.310 nan 0.000 0.467 63 M N 0.695 120.282 119.600 -0.023 0.000 2.067 63 M HA -0.131 4.348 4.480 -0.001 0.000 0.260 63 M C 2.157 178.395 176.300 -0.104 0.000 1.069 63 M CA 1.425 56.673 55.300 -0.086 0.000 1.117 63 M CB -0.730 31.753 32.600 -0.196 0.000 1.334 63 M HN 0.320 nan 8.290 nan 0.000 0.407 64 H N 0.212 119.296 119.070 0.023 0.000 2.387 64 H HA -0.007 4.549 4.556 -0.001 0.000 0.299 64 H C 2.112 177.443 175.328 0.006 0.000 1.090 64 H CA 1.153 57.207 56.048 0.010 0.000 1.332 64 H CB -0.305 29.458 29.762 0.002 0.000 1.386 64 H HN 0.297 nan 8.280 nan 0.000 0.516 65 R N 0.549 121.112 120.500 0.106 0.000 2.280 65 R HA 0.023 4.362 4.340 -0.001 0.000 0.207 65 R C 1.829 178.161 176.300 0.053 0.000 1.043 65 R CA 0.278 56.419 56.100 0.068 0.000 1.006 65 R CB -0.048 30.278 30.300 0.043 0.000 0.885 65 R HN 0.342 nan 8.270 nan 0.000 0.467 66 L N -0.835 120.413 121.223 0.042 0.000 2.640 66 L HA 0.207 4.546 4.340 -0.001 0.000 0.230 66 L C 0.968 177.849 176.870 0.019 0.000 1.123 66 L CA 0.389 55.248 54.840 0.031 0.000 0.900 66 L CB 0.396 42.473 42.059 0.030 0.000 1.146 66 L HN 0.345 nan 8.230 nan 0.000 0.484 67 G N 0.265 109.083 108.800 0.031 0.000 2.175 67 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 67 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 67 G C 0.372 175.281 174.900 0.015 0.000 0.982 67 G CA 0.054 45.166 45.100 0.019 0.000 0.641 67 G HN 0.450 nan 8.290 nan 0.000 0.527 68 A N -0.095 122.731 122.820 0.009 0.000 2.287 68 A HA 0.839 5.158 4.320 -0.001 0.000 0.273 68 A C 0.742 178.326 177.584 0.001 0.000 1.091 68 A CA 0.786 52.822 52.037 -0.002 0.000 0.817 68 A CB 0.761 19.751 19.000 -0.016 0.000 1.069 68 A HN 0.977 nan 8.150 nan 0.000 0.492 69 S N -1.105 114.605 115.700 0.018 0.000 2.651 69 S HA 0.647 5.116 4.470 -0.001 0.000 0.291 69 S C -0.523 174.068 174.600 -0.015 0.000 1.141 69 S CA -0.505 57.721 58.200 0.042 0.000 1.027 69 S CB 1.463 64.704 63.200 0.067 0.000 1.043 69 S HN 0.663 nan 8.310 nan 0.000 0.530 70 V N 1.858 121.776 119.914 0.006 0.000 2.709 70 V HA 0.714 4.834 4.120 -0.001 0.000 0.308 70 V C -0.450 175.652 176.094 0.014 0.000 1.062 70 V CA -0.819 61.464 62.300 -0.029 0.000 0.901 70 V CB 1.586 33.351 31.823 -0.096 0.000 1.003 70 V HN 0.783 nan 8.190 nan 0.000 0.425 71 V N 0.566 120.481 119.914 0.001 0.000 3.001 71 V HA 1.166 5.285 4.120 -0.001 0.000 0.314 71 V C 0.098 176.174 176.094 -0.031 0.000 1.099 71 V CA 0.136 62.444 62.300 0.013 0.000 0.989 71 V CB 1.458 33.307 31.823 0.043 0.000 1.040 71 V HN 1.687 nan 8.190 nan 0.000 0.434 72 G N 1.359 110.145 108.800 -0.023 0.000 2.352 72 G HA2 0.531 4.490 3.960 -0.001 0.000 0.283 72 G HA3 0.531 4.490 3.960 -0.001 0.000 0.283 72 G C -1.585 173.274 174.900 -0.068 0.000 1.308 72 G CA -0.149 44.841 45.100 -0.184 0.000 0.892 72 G HN 2.049 nan 8.290 nan 0.000 0.504 73 F N -1.396 118.536 119.950 -0.029 0.000 2.601 73 F HA 0.745 5.271 4.527 -0.001 0.000 0.309 73 F C 0.822 176.630 175.800 0.013 0.000 1.089 73 F CA -0.386 57.590 58.000 -0.041 0.000 0.940 73 F CB 1.832 40.770 39.000 -0.104 0.000 1.273 73 F HN 0.717 nan 8.300 nan 0.000 0.450 74 S N -1.215 114.591 115.700 0.176 0.000 2.556 74 S HA 0.299 4.768 4.470 -0.001 0.000 0.216 74 S C -0.398 174.316 174.600 0.190 0.000 0.970 74 S CA 0.364 58.629 58.200 0.109 0.000 0.912 74 S CB -0.200 62.997 63.200 -0.006 0.000 0.790 74 S HN 0.811 nan 8.310 nan 0.000 0.504 75 D N 0.045 120.585 120.400 0.235 0.000 2.720 75 D HA 0.257 4.896 4.640 -0.001 0.000 0.239 75 D C 0.429 176.798 176.300 0.114 0.000 1.218 75 D CA 0.145 54.248 54.000 0.172 0.000 0.748 75 D CB 1.242 42.098 40.800 0.094 0.000 1.387 75 D HN 0.013 nan 8.370 nan 0.000 0.438 76 S N 1.007 116.735 115.700 0.047 0.000 2.486 76 S HA 0.207 4.676 4.470 -0.001 0.000 0.220 76 S C 2.095 176.658 174.600 -0.062 0.000 1.011 76 S CA 1.002 59.154 58.200 -0.080 0.000 0.921 76 S CB -0.159 63.024 63.200 -0.028 0.000 0.785 76 S HN 0.631 nan 8.310 nan 0.000 0.517 77 A N 4.271 127.082 122.820 -0.014 0.000 1.900 77 A HA -0.332 3.987 4.320 -0.001 0.000 0.225 77 A C 1.837 179.404 177.584 -0.028 0.000 1.414 77 A CA 2.487 54.516 52.037 -0.013 0.000 0.702 77 A CB -1.449 17.553 19.000 0.003 0.000 0.845 77 A HN 0.838 nan 8.150 nan 0.000 0.478 78 N N -0.464 118.219 118.700 -0.028 0.000 2.322 78 N HA 0.067 4.807 4.740 -0.001 0.000 0.194 78 N C 0.562 176.037 175.510 -0.058 0.000 1.126 78 N CA 0.963 53.994 53.050 -0.032 0.000 0.845 78 N CB -0.982 37.496 38.487 -0.015 0.000 0.976 78 N HN 0.684 nan 8.380 nan 0.000 0.475 79 T N -2.465 112.027 114.554 -0.102 0.000 2.833 79 T HA 0.268 4.618 4.350 -0.001 0.000 0.292 79 T C 1.034 175.660 174.700 -0.123 0.000 1.031 79 T CA -0.115 61.893 62.100 -0.154 0.000 0.937 79 T CB 0.594 69.262 68.868 -0.333 0.000 1.256 79 T HN 0.136 nan 8.240 nan 0.000 0.551 80 S N -0.755 114.863 115.700 -0.136 0.000 2.582 80 S HA 0.336 4.806 4.470 -0.001 0.000 0.234 80 S C 0.426 174.967 174.600 -0.099 0.000 0.961 80 S CA -0.798 57.346 58.200 -0.094 0.000 0.953 80 S CB -0.918 62.242 63.200 -0.067 0.000 0.800 80 S HN 0.560 nan 8.310 nan 0.000 0.471 88 L N 2.525 123.663 121.223 -0.143 0.000 2.042 88 L HA 0.148 4.488 4.340 -0.001 0.000 0.210 88 L C 2.847 179.582 176.870 -0.226 0.000 1.076 88 L CA 2.889 57.645 54.840 -0.140 0.000 0.749 88 L CB -1.096 40.830 42.059 -0.221 0.000 0.893 88 L HN 1.015 nan 8.230 nan 0.000 0.432 89 A N -0.707 121.854 122.820 -0.432 0.000 1.892 89 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 89 A C 2.040 179.291 177.584 -0.556 0.000 1.188 89 A CA 2.261 53.764 52.037 -0.889 0.000 0.631 89 A CB -0.978 17.043 19.000 -1.631 0.000 0.822 89 A HN 0.554 nan 8.150 nan 0.000 0.447 90 D N -1.076 119.117 120.400 -0.345 0.000 2.183 90 D HA -0.049 4.590 4.640 -0.001 0.000 0.203 90 D C 2.085 178.319 176.300 -0.111 0.000 0.969 90 D CA 1.603 55.490 54.000 -0.189 0.000 0.842 90 D CB -0.549 40.172 40.800 -0.132 0.000 0.957 90 D HN 0.433 nan 8.370 nan 0.000 0.484 91 T N 1.348 115.856 114.554 -0.077 0.000 2.708 91 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 91 T C 1.971 176.676 174.700 0.008 0.000 1.037 91 T CA 0.563 62.665 62.100 0.004 0.000 1.146 91 T CB -0.013 68.921 68.868 0.110 0.000 0.865 91 T HN 0.089 nan 8.240 nan 0.000 0.435 92 I N 1.839 122.415 120.570 0.010 0.000 2.226 92 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 92 I C 2.616 178.730 176.117 -0.004 0.000 1.100 92 I CA 1.242 62.561 61.300 0.031 0.000 1.374 92 I CB -1.509 36.528 38.000 0.062 0.000 1.057 92 I HN 0.206 nan 8.210 nan 0.000 0.413 93 S N 0.718 116.410 115.700 -0.013 0.000 2.400 93 S HA -0.118 4.351 4.470 -0.001 0.000 0.232 93 S C 2.204 176.757 174.600 -0.079 0.000 1.025 93 S CA 1.089 59.289 58.200 0.001 0.000 0.993 93 S CB -0.440 62.773 63.200 0.022 0.000 0.808 93 S HN 0.265 nan 8.310 nan 0.000 0.478 94 V N 1.935 121.764 119.914 -0.141 0.000 2.273 94 V HA -0.070 4.049 4.120 -0.001 0.000 0.242 94 V C 2.108 177.835 176.094 -0.613 0.000 1.035 94 V CA 1.339 63.463 62.300 -0.293 0.000 1.013 94 V CB -0.614 31.070 31.823 -0.232 0.000 0.652 94 V HN 0.413 nan 8.190 nan 0.000 0.452 95 I N 0.501 120.779 120.570 -0.488 0.000 2.236 95 I HA -0.291 3.878 4.170 -0.001 0.000 0.249 95 I C 2.489 178.433 176.117 -0.288 0.000 1.102 95 I CA 1.700 62.715 61.300 -0.474 0.000 1.365 95 I CB -0.439 37.495 38.000 -0.111 0.000 1.051 95 I HN 0.267 nan 8.210 nan 0.000 0.420 96 S N -0.029 115.574 115.700 -0.161 0.000 2.440 96 S HA -0.190 4.279 4.470 -0.001 0.000 0.240 96 S C 1.980 176.556 174.600 -0.040 0.000 1.014 96 S CA 1.888 60.054 58.200 -0.057 0.000 0.980 96 S CB -0.551 62.641 63.200 -0.015 0.000 0.775 96 S HN 0.694 nan 8.310 nan 0.000 0.499 97 T N -1.666 112.821 114.554 -0.111 0.000 3.067 97 T HA 0.096 4.446 4.350 -0.001 0.000 0.257 97 T C 1.304 176.137 174.700 0.222 0.000 1.105 97 T CA 0.302 62.418 62.100 0.027 0.000 1.104 97 T CB -0.247 68.639 68.868 0.030 0.000 0.925 97 T HN 0.354 nan 8.240 nan 0.000 0.498 98 Y N 2.094 122.414 120.300 0.034 0.000 2.343 98 Y HA 0.432 4.981 4.550 -0.001 0.000 0.294 98 Y C 1.530 177.448 175.900 0.029 0.000 1.122 98 Y CA -1.018 57.101 58.100 0.031 0.000 1.173 98 Y CB -0.579 37.901 38.460 0.033 0.000 1.077 98 Y HN 0.286 nan 8.280 nan 0.000 0.542 99 V N -2.405 117.624 119.914 0.193 0.000 3.096 99 V HA 0.475 4.595 4.120 -0.001 0.000 0.319 99 V C 0.496 176.634 176.094 0.074 0.000 1.103 99 V CA -0.764 61.606 62.300 0.116 0.000 1.016 99 V CB 2.080 33.960 31.823 0.094 0.000 1.090 99 V HN -0.018 nan 8.190 nan 0.000 0.449 100 D N 0.923 121.358 120.400 0.058 0.000 2.327 100 D HA 0.443 5.082 4.640 -0.001 0.000 0.205 100 D C 0.591 176.908 176.300 0.030 0.000 0.989 100 D CA 1.550 55.577 54.000 0.045 0.000 0.873 100 D CB 1.226 42.057 40.800 0.051 0.000 0.955 100 D HN 0.967 nan 8.370 nan 0.000 0.515 101 A N 0.177 123.013 122.820 0.026 0.000 2.612 101 A HA 0.634 4.953 4.320 -0.001 0.000 0.293 101 A C -1.596 175.988 177.584 -0.001 0.000 1.075 101 A CA -0.595 51.452 52.037 0.016 0.000 0.680 101 A CB 1.204 20.214 19.000 0.015 0.000 1.279 101 A HN 0.001 nan 8.150 nan 0.000 0.411 102 I N 1.178 121.742 120.570 -0.010 0.000 2.418 102 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 102 I C -0.853 175.200 176.117 -0.107 0.000 1.008 102 I CA -0.889 60.382 61.300 -0.048 0.000 1.104 102 I CB 2.073 40.063 38.000 -0.017 0.000 1.264 102 I HN 0.336 nan 8.210 nan 0.000 0.438 103 V N 7.521 127.316 119.914 -0.199 0.000 2.370 103 V HA 0.523 4.642 4.120 -0.001 0.000 0.283 103 V C -0.025 175.843 176.094 -0.376 0.000 1.023 103 V CA -0.460 61.622 62.300 -0.364 0.000 0.857 103 V CB 1.357 32.815 31.823 -0.609 0.000 0.985 103 V HN 0.747 nan 8.190 nan 0.000 0.443 104 M N 4.511 123.903 119.600 -0.347 0.000 2.386 104 M HA 0.714 5.194 4.480 -0.001 0.000 0.293 104 M C -1.001 175.074 176.300 -0.374 0.000 1.120 104 M CA -0.715 54.403 55.300 -0.303 0.000 0.909 104 M CB 2.496 35.116 32.600 0.033 0.000 1.661 104 M HN 0.459 nan 8.290 nan 0.000 0.452 105 R N 2.383 122.571 120.500 -0.520 0.000 2.393 105 R HA 0.473 4.812 4.340 -0.001 0.000 0.315 105 R C -1.759 174.542 176.300 0.001 0.000 0.952 105 R CA -0.378 55.500 56.100 -0.370 0.000 0.842 105 R CB 1.082 31.009 30.300 -0.623 0.000 1.163 105 R HN 0.894 nan 8.270 nan 0.000 0.450 106 H N 5.050 124.072 119.070 -0.081 0.000 2.768 106 H HA 0.316 4.871 4.556 -0.001 0.000 0.371 106 H C -2.090 173.202 175.328 -0.061 0.000 1.151 106 H CA -2.194 53.808 56.048 -0.077 0.000 1.165 106 H CB 2.728 32.315 29.762 -0.290 0.000 1.722 106 H HN 0.374 nan 8.280 nan 0.000 0.543 107 P HA -0.059 nan 4.420 nan 0.000 0.223 107 P C -0.080 177.309 177.300 0.148 0.000 1.151 107 P CA 1.000 64.140 63.100 0.068 0.000 0.787 107 P CB 0.596 32.284 31.700 -0.020 0.000 0.788 108 Q N 0.246 120.235 119.800 0.314 0.000 2.325 108 Q HA 0.385 4.725 4.340 -0.001 0.000 0.262 108 Q C 0.185 176.169 176.000 -0.028 0.000 0.968 108 Q CA -0.424 55.427 55.803 0.080 0.000 0.877 108 Q CB 1.073 29.813 28.738 0.003 0.000 1.253 108 Q HN 0.086 nan 8.270 nan 0.000 0.448 109 E N 0.692 120.879 120.200 -0.020 0.000 2.529 109 E HA 0.269 4.619 4.350 -0.001 0.000 0.259 109 E C 1.004 177.560 176.600 -0.074 0.000 0.966 109 E CA 0.587 56.965 56.400 -0.036 0.000 0.937 109 E CB -0.040 29.651 29.700 -0.014 0.000 0.923 109 E HN 0.899 nan 8.360 nan 0.000 0.468 110 G N 0.576 109.325 108.800 -0.085 0.000 2.213 110 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.226 110 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.226 110 G C 1.529 176.336 174.900 -0.155 0.000 0.992 110 G CA 1.171 46.211 45.100 -0.099 0.000 0.632 110 G HN 1.828 nan 8.290 nan 0.000 0.511 111 A N 0.805 123.482 122.820 -0.238 0.000 1.877 111 A HA 0.359 4.678 4.320 -0.001 0.000 0.216 111 A C 2.874 180.299 177.584 -0.266 0.000 1.186 111 A CA 3.141 54.941 52.037 -0.396 0.000 0.620 111 A CB -1.023 17.516 19.000 -0.768 0.000 0.822 111 A HN 1.831 nan 8.150 nan 0.000 0.443 112 A N -0.323 122.386 122.820 -0.186 0.000 1.908 112 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 112 A C 2.204 179.710 177.584 -0.130 0.000 1.181 112 A CA 2.271 54.229 52.037 -0.133 0.000 0.627 112 A CB -0.467 18.482 19.000 -0.085 0.000 0.818 112 A HN 0.498 nan 8.150 nan 0.000 0.445 113 R N -0.611 119.822 120.500 -0.112 0.000 2.081 113 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 113 R C 1.928 178.160 176.300 -0.114 0.000 1.131 113 R CA 1.616 57.653 56.100 -0.105 0.000 0.960 113 R CB -0.717 29.538 30.300 -0.075 0.000 0.856 113 R HN 0.440 nan 8.270 nan 0.000 0.436 114 L N 0.324 121.490 121.223 -0.095 0.000 2.046 114 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 114 L C 2.061 178.960 176.870 0.049 0.000 1.077 114 L CA 2.205 57.029 54.840 -0.026 0.000 0.747 114 L CB -1.081 40.967 42.059 -0.019 0.000 0.896 114 L HN 0.257 nan 8.230 nan 0.000 0.432 115 A N -0.902 121.905 122.820 -0.022 0.000 1.940 115 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 115 A C 2.346 179.884 177.584 -0.075 0.000 1.176 115 A CA 2.420 54.465 52.037 0.014 0.000 0.631 115 A CB -1.461 17.501 19.000 -0.064 0.000 0.814 115 A HN 0.669 nan 8.150 nan 0.000 0.446 116 T N -1.963 112.440 114.554 -0.252 0.000 2.929 116 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 116 T C 1.328 175.844 174.700 -0.306 0.000 1.085 116 T CA 1.586 63.396 62.100 -0.484 0.000 1.125 116 T CB -0.404 68.032 68.868 -0.719 0.000 0.874 116 T HN 0.657 nan 8.240 nan 0.000 0.494 117 E N -0.096 119.905 120.200 -0.333 0.000 2.427 117 E HA 0.135 4.484 4.350 -0.001 0.000 0.196 117 E C 0.672 176.778 176.600 -0.824 0.000 1.028 117 E CA 0.589 56.631 56.400 -0.596 0.000 0.864 117 E CB -0.067 29.136 29.700 -0.828 0.000 0.813 117 E HN 0.657 nan 8.360 nan 0.000 0.514 118 F N -0.865 119.034 119.950 -0.085 0.000 2.706 118 F HA 0.107 4.634 4.527 -0.001 0.000 0.313 118 F C 1.893 177.663 175.800 -0.050 0.000 1.096 118 F CA -0.044 57.919 58.000 -0.061 0.000 1.219 118 F CB 0.585 39.547 39.000 -0.064 0.000 1.051 118 F HN -0.074 nan 8.300 nan 0.000 0.568 119 S N -0.614 115.124 115.700 0.063 0.000 2.603 119 S HA 0.428 4.898 4.470 -0.001 0.000 0.220 119 S C 1.433 176.065 174.600 0.054 0.000 0.967 119 S CA 0.334 58.566 58.200 0.053 0.000 0.920 119 S CB -0.821 62.399 63.200 0.033 0.000 0.773 119 S HN 0.544 nan 8.310 nan 0.000 0.529 120 G N 2.654 111.477 108.800 0.038 0.000 2.566 120 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.280 120 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.280 120 G C 0.019 174.950 174.900 0.051 0.000 1.225 120 G CA 0.196 45.316 45.100 0.032 0.000 0.966 120 G HN 0.475 nan 8.290 nan 0.000 0.560 121 N N 0.260 118.977 118.700 0.030 0.000 2.322 121 N HA 0.308 5.047 4.740 -0.001 0.000 0.216 121 N C 0.267 175.779 175.510 0.005 0.000 1.144 121 N CA 0.305 53.361 53.050 0.011 0.000 0.830 121 N CB 0.563 39.031 38.487 -0.033 0.000 1.034 121 N HN 0.493 nan 8.380 nan 0.000 0.484 122 V N 2.780 122.732 119.914 0.064 0.000 2.427 122 V HA 0.197 4.316 4.120 -0.001 0.000 0.268 122 V C -1.967 174.224 176.094 0.161 0.000 1.046 122 V CA -1.591 60.747 62.300 0.064 0.000 0.970 122 V CB 0.833 32.687 31.823 0.053 0.000 1.001 122 V HN 0.014 nan 8.190 nan 0.000 0.476 123 P HA 0.103 nan 4.420 nan 0.000 0.266 123 P C -0.587 176.854 177.300 0.235 0.000 1.195 123 P CA 0.110 63.297 63.100 0.145 0.000 0.768 123 P CB 0.564 32.244 31.700 -0.034 0.000 0.838 124 V N 4.933 125.100 119.914 0.423 0.000 2.384 124 V HA 0.270 4.389 4.120 -0.001 0.000 0.287 124 V C 0.018 176.172 176.094 0.100 0.000 1.020 124 V CA -0.459 61.905 62.300 0.107 0.000 0.850 124 V CB 1.183 32.943 31.823 -0.105 0.000 0.987 124 V HN 0.291 nan 8.190 nan 0.000 0.436 125 L N 4.622 125.860 121.223 0.025 0.000 2.298 125 L HA 0.467 4.806 4.340 -0.001 0.000 0.284 125 L C 0.155 177.016 176.870 -0.015 0.000 1.013 125 L CA -0.156 54.709 54.840 0.042 0.000 0.824 125 L CB 1.325 43.424 42.059 0.066 0.000 1.221 125 L HN 0.618 nan 8.230 nan 0.000 0.418 126 N N 2.477 121.205 118.700 0.047 0.000 2.442 126 N HA 0.337 5.076 4.740 -0.001 0.000 0.265 126 N C 0.338 175.895 175.510 0.078 0.000 1.138 126 N CA 0.161 53.221 53.050 0.016 0.000 0.956 126 N CB 1.584 40.089 38.487 0.030 0.000 1.067 126 N HN 0.671 nan 8.380 nan 0.000 0.474 127 A N 2.455 125.238 122.820 -0.061 0.000 2.465 127 A HA 0.547 4.867 4.320 -0.001 0.000 0.255 127 A C 0.567 177.984 177.584 -0.278 0.000 1.274 127 A CA 0.200 52.245 52.037 0.014 0.000 0.920 127 A CB -0.717 18.191 19.000 -0.154 0.000 1.033 127 A HN 0.970 nan 8.150 nan 0.000 0.516 128 G N -0.171 108.472 108.800 -0.262 0.000 2.693 128 G HA2 0.264 4.224 3.960 -0.001 0.000 0.290 128 G HA3 0.264 4.224 3.960 -0.001 0.000 0.290 128 G C -1.751 173.075 174.900 -0.124 0.000 1.378 128 G CA -0.524 44.382 45.100 -0.323 0.000 1.120 128 G HN 0.088 nan 8.290 nan 0.000 0.609 129 D N 1.458 121.825 120.400 -0.055 0.000 2.477 129 D HA 0.605 5.244 4.640 -0.001 0.000 0.239 129 D C 1.262 177.564 176.300 0.003 0.000 1.102 129 D CA 1.635 55.622 54.000 -0.021 0.000 0.901 129 D CB 0.484 41.273 40.800 -0.018 0.000 1.026 129 D HN 1.538 nan 8.370 nan 0.000 0.515 130 G N 2.404 111.217 108.800 0.022 0.000 2.583 130 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.292 130 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.292 130 G C 1.088 176.005 174.900 0.028 0.000 1.203 130 G CA 0.462 45.580 45.100 0.030 0.000 0.987 130 G HN 0.460 nan 8.290 nan 0.000 0.554 131 S N 0.965 116.686 115.700 0.035 0.000 2.370 131 S HA 0.002 4.471 4.470 -0.001 0.000 0.214 131 S C 1.816 176.454 174.600 0.064 0.000 1.033 131 S CA 1.149 59.379 58.200 0.050 0.000 0.941 131 S CB -0.533 62.698 63.200 0.051 0.000 0.886 131 S HN 1.175 nan 8.310 nan 0.000 0.521 132 N N 1.232 119.970 118.700 0.063 0.000 1.086 132 N HA -0.280 4.459 4.740 -0.001 0.000 0.148 132 N C -0.237 175.328 175.510 0.092 0.000 0.278 132 N CA 1.697 54.788 53.050 0.068 0.000 1.035 132 N CB -0.737 37.772 38.487 0.037 0.000 1.587 132 N HN 0.275 nan 8.380 nan 0.000 0.467 133 Q N 0.536 120.387 119.800 0.086 0.000 2.274 133 Q HA 0.275 4.614 4.340 -0.001 0.000 0.260 133 Q C -0.856 175.251 176.000 0.178 0.000 0.974 133 Q CA -0.154 55.720 55.803 0.119 0.000 0.876 133 Q CB 1.104 29.893 28.738 0.087 0.000 1.297 133 Q HN 0.646 nan 8.270 nan 0.000 0.446 134 H N 3.240 122.364 119.070 0.089 0.000 2.806 134 H HA 0.223 4.779 4.556 -0.001 0.000 0.218 134 H C -2.058 173.345 175.328 0.124 0.000 1.392 134 H CA -2.085 54.031 56.048 0.113 0.000 1.358 134 H CB 0.519 30.353 29.762 0.120 0.000 1.944 134 H HN 0.272 nan 8.280 nan 0.000 0.530 135 P HA -0.232 nan 4.420 nan 0.000 0.219 135 P C 1.585 178.962 177.300 0.128 0.000 1.158 135 P CA 2.694 65.901 63.100 0.178 0.000 0.895 135 P CB -0.099 31.707 31.700 0.176 0.000 0.792 136 T N -3.672 110.985 114.554 0.172 0.000 2.962 136 T HA -0.153 4.196 4.350 -0.001 0.000 0.270 136 T C 2.000 176.639 174.700 -0.101 0.000 1.088 136 T CA 1.177 63.303 62.100 0.043 0.000 1.127 136 T CB -0.737 68.140 68.868 0.015 0.000 0.883 136 T HN 0.054 nan 8.240 nan 0.000 0.493 137 Q N 1.618 121.216 119.800 -0.337 0.000 2.079 137 Q HA -0.049 4.290 4.340 -0.001 0.000 0.200 137 Q C 2.294 178.252 176.000 -0.070 0.000 0.974 137 Q CA 2.178 57.776 55.803 -0.342 0.000 0.840 137 Q CB -1.020 27.319 28.738 -0.665 0.000 0.898 137 Q HN 0.568 nan 8.270 nan 0.000 0.430 138 T N 0.977 115.516 114.554 -0.026 0.000 2.788 138 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 138 T C 1.724 176.478 174.700 0.090 0.000 1.044 138 T CA 1.335 63.465 62.100 0.051 0.000 1.139 138 T CB -0.249 68.657 68.868 0.063 0.000 0.867 138 T HN 0.206 nan 8.240 nan 0.000 0.454 139 L N 0.919 122.192 121.223 0.083 0.000 1.994 139 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 139 L C 2.477 179.436 176.870 0.148 0.000 1.071 139 L CA 1.201 56.110 54.840 0.115 0.000 0.745 139 L CB -0.821 41.291 42.059 0.088 0.000 0.892 139 L HN 0.311 nan 8.230 nan 0.000 0.431 140 L N -2.713 118.571 121.223 0.101 0.000 2.201 140 L HA -0.094 4.246 4.340 -0.001 0.000 0.212 140 L C 1.792 178.804 176.870 0.236 0.000 1.105 140 L CA 1.588 56.523 54.840 0.158 0.000 0.775 140 L CB -0.926 41.174 42.059 0.069 0.000 0.913 140 L HN 0.077 nan 8.230 nan 0.000 0.440 141 D N 0.727 121.244 120.400 0.195 0.000 2.097 141 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 141 D C 2.375 178.795 176.300 0.201 0.000 0.984 141 D CA 1.644 55.785 54.000 0.236 0.000 0.826 141 D CB -0.262 40.677 40.800 0.232 0.000 0.973 141 D HN 0.408 nan 8.370 nan 0.000 0.460 142 L N -0.204 121.120 121.223 0.169 0.000 2.046 142 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 142 L C 2.370 179.311 176.870 0.119 0.000 1.077 142 L CA 0.676 55.586 54.840 0.116 0.000 0.747 142 L CB -0.368 41.768 42.059 0.128 0.000 0.896 142 L HN -0.030 nan 8.230 nan 0.000 0.432 143 F N 0.876 120.868 119.950 0.071 0.000 2.126 143 F HA -0.270 4.256 4.527 -0.001 0.000 0.299 143 F C 2.456 178.309 175.800 0.088 0.000 1.096 143 F CA 2.137 60.184 58.000 0.077 0.000 1.255 143 F CB -0.408 38.659 39.000 0.111 0.000 0.997 143 F HN -0.050 nan 8.300 nan 0.000 0.479 144 T N 1.323 115.999 114.554 0.205 0.000 2.788 144 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 144 T C 2.107 176.808 174.700 0.003 0.000 1.044 144 T CA 1.867 64.063 62.100 0.159 0.000 1.139 144 T CB -0.424 68.633 68.868 0.315 0.000 0.867 144 T HN 0.284 nan 8.240 nan 0.000 0.454 145 I N 0.916 121.488 120.570 0.002 0.000 2.202 145 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 145 I C 2.881 178.908 176.117 -0.149 0.000 1.091 145 I CA 1.304 62.569 61.300 -0.058 0.000 1.368 145 I CB -0.436 37.547 38.000 -0.028 0.000 1.058 145 I HN 0.287 nan 8.210 nan 0.000 0.410 146 Q N 1.173 120.859 119.800 -0.190 0.000 2.050 146 Q HA -0.274 4.065 4.340 -0.001 0.000 0.202 146 Q C 2.147 177.986 176.000 -0.269 0.000 0.980 146 Q CA 1.819 57.479 55.803 -0.238 0.000 0.840 146 Q CB -0.075 28.512 28.738 -0.252 0.000 0.898 146 Q HN 0.475 nan 8.270 nan 0.000 0.424 147 E N -0.596 119.382 120.200 -0.370 0.000 2.031 147 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 147 E C 2.041 178.498 176.600 -0.239 0.000 0.994 147 E CA 1.930 58.117 56.400 -0.355 0.000 0.800 147 E CB 0.001 29.428 29.700 -0.456 0.000 0.752 147 E HN 0.638 nan 8.360 nan 0.000 0.447 148 T N -1.353 113.052 114.554 -0.247 0.000 2.951 148 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 148 T C 1.637 176.184 174.700 -0.255 0.000 1.073 148 T CA 0.614 62.518 62.100 -0.326 0.000 1.134 148 T CB 0.133 68.692 68.868 -0.515 0.000 0.884 148 T HN 0.004 nan 8.240 nan 0.000 0.479 149 Q N 0.413 120.091 119.800 -0.204 0.000 2.396 149 Q HA 0.300 4.640 4.340 -0.001 0.000 0.209 149 Q C 1.998 177.915 176.000 -0.138 0.000 0.906 149 Q CA 0.759 56.466 55.803 -0.160 0.000 0.927 149 Q CB 0.338 28.994 28.738 -0.137 0.000 1.069 149 Q HN 0.752 nan 8.270 nan 0.000 0.523 150 G N 2.553 111.263 108.800 -0.149 0.000 2.184 150 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 150 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 150 G C 0.299 175.127 174.900 -0.118 0.000 0.975 150 G CA 0.858 45.883 45.100 -0.125 0.000 0.642 150 G HN 0.449 nan 8.290 nan 0.000 0.536 151 R N -2.016 118.402 120.500 -0.137 0.000 2.747 151 R HA 0.739 5.079 4.340 -0.001 0.000 0.272 151 R C -0.366 175.811 176.300 -0.206 0.000 1.032 151 R CA -0.991 55.022 56.100 -0.144 0.000 0.896 151 R CB 0.240 30.479 30.300 -0.101 0.000 1.253 151 R HN 0.222 nan 8.270 nan 0.000 0.461 152 L N -0.103 120.952 121.223 -0.280 0.000 3.184 152 L HA 0.402 4.742 4.340 -0.001 0.000 0.283 152 L C -0.887 175.802 176.870 -0.302 0.000 1.218 152 L CA -0.140 54.427 54.840 -0.456 0.000 1.028 152 L CB 0.737 42.175 42.059 -1.035 0.000 1.400 152 L HN 0.568 nan 8.230 nan 0.000 0.591 153 D N -0.349 119.970 120.400 -0.135 0.000 2.350 153 D HA 0.301 4.940 4.640 -0.001 0.000 0.238 153 D C 0.018 176.286 176.300 -0.054 0.000 0.989 153 D CA -0.425 53.558 54.000 -0.028 0.000 0.921 153 D CB 1.104 41.918 40.800 0.024 0.000 1.297 153 D HN -0.114 nan 8.370 nan 0.000 0.490 154 N N 0.388 119.057 118.700 -0.052 0.000 2.725 154 N HA -0.191 4.549 4.740 -0.001 0.000 0.251 154 N C -0.826 174.639 175.510 -0.075 0.000 1.031 154 N CA 0.624 53.633 53.050 -0.069 0.000 0.720 154 N CB -1.083 37.387 38.487 -0.029 0.000 0.930 154 N HN 0.381 nan 8.380 nan 0.000 0.543 155 L N -0.019 121.124 121.223 -0.134 0.000 2.322 155 L HA 0.437 4.776 4.340 -0.001 0.000 0.269 155 L C 0.654 177.406 176.870 -0.196 0.000 1.012 155 L CA -0.796 53.990 54.840 -0.090 0.000 0.815 155 L CB 1.536 43.534 42.059 -0.102 0.000 1.295 155 L HN 0.103 nan 8.230 nan 0.000 0.438 156 H N 1.361 120.384 119.070 -0.080 0.000 2.556 156 H HA 0.406 4.961 4.556 -0.001 0.000 0.310 156 H C -1.094 174.238 175.328 0.007 0.000 1.057 156 H CA -0.453 55.607 56.048 0.021 0.000 1.264 156 H CB 1.896 31.739 29.762 0.135 0.000 1.404 156 H HN 0.160 nan 8.280 nan 0.000 0.462 157 V N 2.873 122.802 119.914 0.025 0.000 2.444 157 V HA 0.423 4.542 4.120 -0.001 0.000 0.294 157 V C 0.043 176.303 176.094 0.277 0.000 1.022 157 V CA -0.812 61.527 62.300 0.064 0.000 0.850 157 V CB 1.419 33.183 31.823 -0.097 0.000 0.992 157 V HN 0.852 nan 8.190 nan 0.000 0.426 158 A N 7.092 130.073 122.820 0.269 0.000 2.288 158 A HA 0.896 5.215 4.320 -0.001 0.000 0.320 158 A C -0.364 177.422 177.584 0.338 0.000 1.217 158 A CA -0.550 51.668 52.037 0.301 0.000 0.840 158 A CB 0.799 19.873 19.000 0.124 0.000 1.179 158 A HN 0.775 nan 8.150 nan 0.000 0.504 159 M N 3.744 123.598 119.600 0.423 0.000 2.125 159 M HA 0.382 4.862 4.480 -0.001 0.000 0.321 159 M C -1.158 175.349 176.300 0.345 0.000 0.983 159 M CA -0.513 55.027 55.300 0.401 0.000 0.934 159 M CB 1.444 34.287 32.600 0.405 0.000 1.542 159 M HN 0.333 nan 8.290 nan 0.000 0.424 160 V N 2.201 122.276 119.914 0.268 0.000 2.513 160 V HA 0.987 5.106 4.120 -0.001 0.000 0.299 160 V C 0.576 176.751 176.094 0.136 0.000 1.035 160 V CA -0.043 62.393 62.300 0.227 0.000 0.889 160 V CB 1.284 33.235 31.823 0.213 0.000 0.988 160 V HN 1.150 nan 8.190 nan 0.000 0.440 161 G N 3.824 112.667 108.800 0.073 0.000 2.250 161 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.196 161 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.196 161 G C -0.982 173.852 174.900 -0.111 0.000 1.308 161 G CA -0.086 44.990 45.100 -0.041 0.000 1.207 161 G HN 0.787 nan 8.290 nan 0.000 0.505 162 D N 1.634 121.995 120.400 -0.066 0.000 2.422 162 D HA 0.479 5.119 4.640 -0.001 0.000 0.227 162 D C 1.702 177.972 176.300 -0.050 0.000 1.190 162 D CA -0.339 53.631 54.000 -0.051 0.000 0.905 162 D CB 0.103 40.922 40.800 0.031 0.000 1.034 162 D HN 0.400 nan 8.370 nan 0.000 0.507 163 L N 2.986 124.165 121.223 -0.075 0.000 2.341 163 L HA 0.050 4.389 4.340 -0.001 0.000 0.214 163 L C 2.311 179.179 176.870 -0.003 0.000 1.115 163 L CA 0.233 55.030 54.840 -0.072 0.000 0.820 163 L CB -0.148 41.835 42.059 -0.127 0.000 0.944 163 L HN 0.311 nan 8.230 nan 0.000 0.452 164 K N 0.584 120.907 120.400 -0.128 0.000 2.001 164 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 164 K C 1.772 178.218 176.600 -0.256 0.000 1.048 164 K CA 1.814 57.929 56.287 -0.285 0.000 0.932 164 K CB -0.098 32.053 32.500 -0.580 0.000 0.715 164 K HN 0.150 nan 8.250 nan 0.000 0.437 165 Y N -0.250 120.075 120.300 0.041 0.000 2.497 165 Y HA 0.289 4.838 4.550 -0.001 0.000 0.265 165 Y C 1.133 176.957 175.900 -0.128 0.000 1.111 165 Y CA -0.001 58.105 58.100 0.011 0.000 1.288 165 Y CB 0.171 38.631 38.460 -0.001 0.000 1.082 165 Y HN 0.065 nan 8.280 nan 0.000 0.536 166 G N 1.706 110.428 108.800 -0.130 0.000 2.661 166 G HA2 0.024 3.983 3.960 -0.001 0.000 0.292 166 G HA3 0.024 3.983 3.960 -0.001 0.000 0.292 166 G C 0.905 175.412 174.900 -0.655 0.000 0.781 166 G CA -0.345 44.604 45.100 -0.252 0.000 1.860 166 G HN 0.233 nan 8.290 nan 0.000 0.512 167 R N 1.308 121.560 120.500 -0.414 0.000 2.148 167 R HA -0.102 4.237 4.340 -0.001 0.000 0.227 167 R C 2.738 178.959 176.300 -0.132 0.000 1.103 167 R CA 1.562 57.469 56.100 -0.323 0.000 0.983 167 R CB -0.602 29.690 30.300 -0.014 0.000 0.874 167 R HN 0.671 nan 8.270 nan 0.000 0.451 168 T N -1.401 113.119 114.554 -0.055 0.000 2.867 168 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 168 T C 2.084 176.746 174.700 -0.063 0.000 1.057 168 T CA 1.019 63.131 62.100 0.020 0.000 1.136 168 T CB -0.360 68.582 68.868 0.122 0.000 0.874 168 T HN -0.050 nan 8.240 nan 0.000 0.466 169 V N 1.406 121.244 119.914 -0.127 0.000 2.427 169 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 169 V C 2.514 178.551 176.094 -0.095 0.000 1.051 169 V CA 1.878 64.077 62.300 -0.169 0.000 1.048 169 V CB -0.733 31.014 31.823 -0.126 0.000 0.666 169 V HN 0.710 nan 8.190 nan 0.000 0.456 170 H N -1.122 117.873 119.070 -0.124 0.000 2.293 170 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 170 H C 2.627 177.891 175.328 -0.107 0.000 1.082 170 H CA 1.443 57.401 56.048 -0.151 0.000 1.308 170 H CB -0.080 29.649 29.762 -0.054 0.000 1.375 170 H HN 0.392 nan 8.280 nan 0.000 0.495 171 S N 0.531 116.281 115.700 0.082 0.000 2.382 171 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 171 S C 2.081 176.692 174.600 0.018 0.000 1.027 171 S CA 0.950 59.183 58.200 0.056 0.000 0.991 171 S CB -0.245 62.999 63.200 0.074 0.000 0.823 171 S HN 0.241 nan 8.310 nan 0.000 0.469 172 L N 1.372 122.574 121.223 -0.034 0.000 2.156 172 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 172 L C 2.312 179.182 176.870 -0.001 0.000 1.095 172 L CA 2.015 56.828 54.840 -0.046 0.000 0.770 172 L CB -1.199 40.729 42.059 -0.220 0.000 0.914 172 L HN 0.256 nan 8.230 nan 0.000 0.439 173 T N -0.687 113.827 114.554 -0.068 0.000 2.708 173 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 173 T C 1.801 176.443 174.700 -0.097 0.000 1.037 173 T CA 1.849 63.856 62.100 -0.155 0.000 1.146 173 T CB -0.243 68.418 68.868 -0.345 0.000 0.865 173 T HN 0.456 nan 8.240 nan 0.000 0.435 174 Q N 0.574 120.327 119.800 -0.078 0.000 2.135 174 Q HA -0.075 4.264 4.340 -0.001 0.000 0.204 174 Q C 2.665 178.687 176.000 0.038 0.000 0.981 174 Q CA 1.523 57.305 55.803 -0.035 0.000 0.856 174 Q CB -0.314 28.416 28.738 -0.013 0.000 0.902 174 Q HN 0.578 nan 8.270 nan 0.000 0.425 175 A N 0.501 123.372 122.820 0.084 0.000 1.897 175 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 175 A C 2.014 179.772 177.584 0.290 0.000 1.181 175 A CA 0.760 52.889 52.037 0.154 0.000 0.620 175 A CB -0.493 18.612 19.000 0.174 0.000 0.821 175 A HN 0.275 nan 8.150 nan 0.000 0.443 176 L N -0.632 120.782 121.223 0.319 0.000 2.141 176 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 176 L C 2.813 179.953 176.870 0.450 0.000 1.094 176 L CA 0.858 55.971 54.840 0.455 0.000 0.763 176 L CB -0.331 42.005 42.059 0.461 0.000 0.908 176 L HN 0.435 nan 8.230 nan 0.000 0.437 177 A N -0.649 122.348 122.820 0.296 0.000 2.209 177 A HA -0.106 4.213 4.320 -0.001 0.000 0.212 177 A C 2.046 179.679 177.584 0.082 0.000 1.158 177 A CA 0.849 53.005 52.037 0.199 0.000 0.742 177 A CB -0.243 18.808 19.000 0.085 0.000 0.790 177 A HN 0.293 nan 8.150 nan 0.000 0.472 178 K N -1.253 119.148 120.400 0.002 0.000 2.426 178 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 178 K C -0.589 175.729 176.600 -0.471 0.000 1.028 178 K CA 0.119 56.255 56.287 -0.252 0.000 1.047 178 K CB 0.074 32.358 32.500 -0.361 0.000 0.821 178 K HN 0.484 nan 8.250 nan 0.000 0.513 179 F N 0.978 120.962 119.950 0.056 0.000 2.452 179 F HA 0.225 4.751 4.527 -0.001 0.000 0.353 179 F C 0.617 176.436 175.800 0.032 0.000 1.089 179 F CA -0.880 57.144 58.000 0.039 0.000 1.080 179 F CB 0.689 39.710 39.000 0.034 0.000 1.399 179 F HN -0.177 nan 8.300 nan 0.000 0.492 180 D N -0.468 120.074 120.400 0.238 0.000 2.248 180 D HA 0.390 5.030 4.640 -0.001 0.000 0.246 180 D C 0.608 176.946 176.300 0.064 0.000 1.027 180 D CA 0.153 54.221 54.000 0.113 0.000 0.853 180 D CB 1.708 42.555 40.800 0.079 0.000 1.243 180 D HN 0.764 nan 8.370 nan 0.000 0.462 181 G N 2.063 110.879 108.800 0.026 0.000 2.153 181 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.252 181 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.252 181 G C 0.237 175.076 174.900 -0.102 0.000 0.994 181 G CA -0.258 44.824 45.100 -0.029 0.000 0.698 181 G HN 0.489 nan 8.290 nan 0.000 0.521 182 N N -0.042 118.599 118.700 -0.099 0.000 2.525 182 N HA 0.498 5.237 4.740 -0.001 0.000 0.271 182 N C 0.354 175.613 175.510 -0.418 0.000 1.194 182 N CA 0.017 52.899 53.050 -0.281 0.000 0.964 182 N CB 1.192 39.517 38.487 -0.270 0.000 1.126 182 N HN 0.558 nan 8.380 nan 0.000 0.452 183 R N 1.400 121.503 120.500 -0.663 0.000 2.480 183 R HA 0.445 4.784 4.340 -0.001 0.000 0.306 183 R C -1.609 174.180 176.300 -0.851 0.000 0.958 183 R CA -0.384 55.326 56.100 -0.650 0.000 0.861 183 R CB 0.363 30.224 30.300 -0.732 0.000 1.171 183 R HN 0.320 nan 8.270 nan 0.000 0.445 184 F N 3.895 123.578 119.950 -0.445 0.000 2.458 184 F HA 0.482 5.008 4.527 -0.001 0.000 0.330 184 F C -0.669 174.629 175.800 -0.835 0.000 1.082 184 F CA -0.456 57.241 58.000 -0.506 0.000 0.995 184 F CB 1.477 40.169 39.000 -0.515 0.000 1.170 184 F HN 0.392 nan 8.300 nan 0.000 0.478 185 Y N 2.166 122.369 120.300 -0.161 0.000 2.338 185 Y HA 0.521 5.070 4.550 -0.001 0.000 0.333 185 Y C -1.176 174.730 175.900 0.009 0.000 0.968 185 Y CA -1.252 56.802 58.100 -0.077 0.000 1.123 185 Y CB 1.001 39.437 38.460 -0.041 0.000 1.165 185 Y HN 0.277 nan 8.280 nan 0.000 0.452 186 F N 4.271 124.516 119.950 0.491 0.000 2.388 186 F HA 0.546 5.072 4.527 -0.001 0.000 0.358 186 F C -0.366 175.640 175.800 0.343 0.000 1.122 186 F CA -1.853 56.341 58.000 0.323 0.000 1.056 186 F CB 0.854 39.963 39.000 0.181 0.000 1.155 186 F HN 0.291 nan 8.300 nan 0.000 0.461 187 I N 3.743 124.613 120.570 0.500 0.000 2.371 187 I HA 0.693 4.862 4.170 -0.001 0.000 0.282 187 I C -0.102 176.262 176.117 0.411 0.000 1.031 187 I CA -0.156 61.417 61.300 0.454 0.000 1.180 187 I CB 0.741 38.983 38.000 0.403 0.000 1.336 187 I HN 0.669 nan 8.210 nan 0.000 0.467 188 A N 7.115 130.154 122.820 0.365 0.000 2.594 188 A HA 0.942 5.262 4.320 -0.001 0.000 0.291 188 A C -2.919 174.718 177.584 0.088 0.000 1.105 188 A CA -1.536 50.530 52.037 0.048 0.000 0.694 188 A CB 1.441 20.421 19.000 -0.034 0.000 1.291 188 A HN 0.316 nan 8.150 nan 0.000 0.410 189 P HA 0.194 nan 4.420 nan 0.000 0.272 189 P C -0.274 177.054 177.300 0.046 0.000 1.223 189 P CA -0.065 63.030 63.100 -0.008 0.000 0.784 189 P CB 0.531 32.121 31.700 -0.182 0.000 0.923 190 D N 1.641 122.101 120.400 0.101 0.000 2.158 190 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 190 D C 1.720 178.035 176.300 0.024 0.000 0.995 190 D CA 1.857 55.898 54.000 0.068 0.000 0.846 190 D CB -0.711 40.135 40.800 0.075 0.000 0.941 190 D HN 0.443 nan 8.370 nan 0.000 0.456 191 A N 0.072 122.902 122.820 0.017 0.000 2.119 191 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 191 A C 1.719 179.282 177.584 -0.034 0.000 1.152 191 A CA 0.351 52.390 52.037 0.003 0.000 0.708 191 A CB -0.139 18.877 19.000 0.026 0.000 0.805 191 A HN 0.201 nan 8.150 nan 0.000 0.460 192 L N 0.233 121.419 121.223 -0.063 0.000 3.141 192 L HA 0.394 4.734 4.340 -0.001 0.000 0.263 192 L C 0.555 177.348 176.870 -0.129 0.000 1.312 192 L CA -0.577 54.198 54.840 -0.109 0.000 1.012 192 L CB 0.304 42.309 42.059 -0.091 0.000 1.408 192 L HN 0.309 nan 8.230 nan 0.000 0.559 193 A N 0.488 123.239 122.820 -0.115 0.000 2.332 193 A HA 0.422 4.742 4.320 -0.001 0.000 0.258 193 A C 0.143 177.611 177.584 -0.193 0.000 1.087 193 A CA -0.477 51.493 52.037 -0.111 0.000 0.802 193 A CB 0.426 19.387 19.000 -0.065 0.000 1.042 193 A HN 0.342 nan 8.150 nan 0.000 0.489 194 M N 2.424 121.861 119.600 -0.272 0.000 2.284 194 M HA 0.196 4.675 4.480 -0.001 0.000 0.351 194 M C -2.106 173.926 176.300 -0.446 0.000 1.443 194 M CA -1.643 53.373 55.300 -0.472 0.000 1.031 194 M CB -0.177 31.865 32.600 -0.929 0.000 1.893 194 M HN 0.344 nan 8.290 nan 0.000 0.456 195 P HA 0.031 nan 4.420 nan 0.000 0.271 195 P C 0.059 177.124 177.300 -0.393 0.000 1.216 195 P CA -0.201 62.693 63.100 -0.343 0.000 0.776 195 P CB 0.539 32.123 31.700 -0.193 0.000 0.881 196 Q N 1.919 121.585 119.800 -0.223 0.000 2.118 196 Q HA -0.237 4.102 4.340 -0.001 0.000 0.211 196 Q C 1.974 177.846 176.000 -0.212 0.000 0.998 196 Q CA 2.218 57.907 55.803 -0.190 0.000 0.872 196 Q CB -1.142 27.553 28.738 -0.072 0.000 0.925 196 Q HN 0.707 nan 8.270 nan 0.000 0.414 197 Y N -0.537 119.621 120.300 -0.236 0.000 2.241 197 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 197 Y C 1.835 177.582 175.900 -0.255 0.000 1.166 197 Y CA 1.090 59.062 58.100 -0.214 0.000 1.203 197 Y CB -0.484 37.864 38.460 -0.187 0.000 0.977 197 Y HN 0.020 nan 8.280 nan 0.000 0.529 198 I N 0.641 120.575 120.570 -1.059 0.000 2.333 198 I HA -0.201 3.968 4.170 -0.001 0.000 0.246 198 I C 2.488 178.226 176.117 -0.631 0.000 1.106 198 I CA 0.983 61.717 61.300 -0.944 0.000 1.411 198 I CB -1.048 36.331 38.000 -1.034 0.000 1.082 198 I HN 0.392 nan 8.210 nan 0.000 0.420 199 L N 0.361 121.191 121.223 -0.655 0.000 2.046 199 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 199 L C 2.204 178.911 176.870 -0.273 0.000 1.077 199 L CA 1.376 55.798 54.840 -0.696 0.000 0.747 199 L CB -0.752 40.838 42.059 -0.781 0.000 0.896 199 L HN 0.219 nan 8.230 nan 0.000 0.432 200 D N -0.278 120.014 120.400 -0.180 0.000 2.117 200 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 200 D C 2.168 178.447 176.300 -0.036 0.000 0.987 200 D CA 1.047 55.020 54.000 -0.045 0.000 0.829 200 D CB -0.148 40.634 40.800 -0.030 0.000 0.961 200 D HN 0.172 nan 8.370 nan 0.000 0.460 201 M N 0.494 120.030 119.600 -0.106 0.000 2.108 201 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 201 M C 1.991 178.265 176.300 -0.043 0.000 1.066 201 M CA 1.125 56.376 55.300 -0.082 0.000 1.107 201 M CB -0.408 32.105 32.600 -0.144 0.000 1.356 201 M HN 0.019 nan 8.290 nan 0.000 0.406 202 L N -0.014 121.174 121.223 -0.058 0.000 2.017 202 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 202 L C 2.119 179.080 176.870 0.152 0.000 1.073 202 L CA 1.456 56.332 54.840 0.059 0.000 0.745 202 L CB -1.099 41.021 42.059 0.103 0.000 0.894 202 L HN 0.233 nan 8.230 nan 0.000 0.432 203 D N -0.179 120.335 120.400 0.191 0.000 2.104 203 D HA -0.229 4.410 4.640 -0.001 0.000 0.194 203 D C 2.105 178.459 176.300 0.089 0.000 0.994 203 D CA 1.041 55.145 54.000 0.174 0.000 0.830 203 D CB -0.232 40.682 40.800 0.191 0.000 0.959 203 D HN 0.247 nan 8.370 nan 0.000 0.452 204 E N 0.924 121.159 120.200 0.059 0.000 2.171 204 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 204 E C 1.110 177.731 176.600 0.034 0.000 0.997 204 E CA 1.049 57.471 56.400 0.035 0.000 0.810 204 E CB 0.079 29.790 29.700 0.019 0.000 0.738 204 E HN 0.249 nan 8.360 nan 0.000 0.467 205 K N -1.120 119.307 120.400 0.045 0.000 2.374 205 K HA 0.130 4.450 4.320 -0.001 0.000 0.196 205 K C 0.723 177.354 176.600 0.052 0.000 1.023 205 K CA 0.450 56.763 56.287 0.043 0.000 1.103 205 K CB 0.493 33.020 32.500 0.045 0.000 0.848 205 K HN 0.221 nan 8.250 nan 0.000 0.528 206 G N 2.186 111.022 108.800 0.060 0.000 2.273 206 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 206 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 206 G C -0.082 174.853 174.900 0.058 0.000 1.047 206 G CA -0.028 45.100 45.100 0.048 0.000 0.869 206 G HN 0.251 nan 8.290 nan 0.000 0.502 207 I N 1.040 121.676 120.570 0.111 0.000 2.365 207 I HA 0.552 4.722 4.170 -0.001 0.000 0.291 207 I C 0.932 177.150 176.117 0.168 0.000 1.004 207 I CA -0.236 61.154 61.300 0.151 0.000 1.311 207 I CB 1.584 39.728 38.000 0.240 0.000 1.401 207 I HN 0.336 nan 8.210 nan 0.000 0.491 208 A N 8.529 131.380 122.820 0.052 0.000 2.366 208 A HA 0.534 4.853 4.320 -0.001 0.000 0.272 208 A C -0.811 176.773 177.584 0.001 0.000 1.135 208 A CA -0.320 51.672 52.037 -0.075 0.000 0.804 208 A CB 0.271 19.177 19.000 -0.157 0.000 1.064 208 A HN 0.821 nan 8.150 nan 0.000 0.499 209 W N 1.195 122.427 121.300 -0.114 0.000 3.107 209 W HA 0.713 5.373 4.660 -0.001 0.000 0.331 209 W C -0.848 175.559 176.519 -0.187 0.000 1.204 209 W CA -0.446 56.766 57.345 -0.222 0.000 1.184 209 W CB 0.995 30.364 29.460 -0.153 0.000 1.421 209 W HN 1.077 nan 8.180 nan 0.000 0.544 210 S N 1.273 117.018 115.700 0.074 0.000 2.570 210 S HA 0.781 5.250 4.470 -0.001 0.000 0.270 210 S C -1.285 173.453 174.600 0.229 0.000 1.149 210 S CA -1.052 57.193 58.200 0.076 0.000 0.837 210 S CB 2.055 65.256 63.200 0.001 0.000 1.124 210 S HN 0.536 nan 8.310 nan 0.000 0.465 211 L N 2.078 123.326 121.223 0.041 0.000 2.331 211 L HA 0.696 5.035 4.340 -0.001 0.000 0.275 211 L C -0.248 176.324 176.870 -0.496 0.000 1.022 211 L CA -0.792 54.086 54.840 0.064 0.000 0.812 211 L CB 1.180 43.361 42.059 0.204 0.000 1.257 211 L HN 0.718 nan 8.230 nan 0.000 0.435 212 H N 0.522 119.737 119.070 0.242 0.000 2.961 212 H HA 0.241 4.797 4.556 -0.001 0.000 0.371 212 H C -0.441 174.999 175.328 0.187 0.000 1.190 212 H CA -0.686 55.473 56.048 0.184 0.000 1.138 212 H CB 2.346 32.207 29.762 0.165 0.000 1.816 212 H HN 0.494 nan 8.280 nan 0.000 0.551 213 S N 0.714 116.541 115.700 0.212 0.000 2.556 213 S HA 0.065 4.534 4.470 -0.001 0.000 0.216 213 S C 0.477 175.055 174.600 -0.036 0.000 0.970 213 S CA 0.252 58.529 58.200 0.127 0.000 0.912 213 S CB 0.215 63.462 63.200 0.077 0.000 0.790 213 S HN 0.682 nan 8.310 nan 0.000 0.504 214 S N -0.506 115.211 115.700 0.028 0.000 2.552 214 S HA 0.442 4.911 4.470 -0.001 0.000 0.272 214 S C 0.406 175.006 174.600 -0.000 0.000 1.150 214 S CA -0.811 57.344 58.200 -0.075 0.000 0.849 214 S CB 0.170 63.305 63.200 -0.107 0.000 1.113 214 S HN 0.089 nan 8.310 nan 0.000 0.458 215 I N 1.223 121.779 120.570 -0.022 0.000 2.493 215 I HA -0.069 4.100 4.170 -0.001 0.000 0.254 215 I C 2.614 178.689 176.117 -0.070 0.000 1.160 215 I CA 1.147 62.433 61.300 -0.025 0.000 1.445 215 I CB -0.407 37.591 38.000 -0.004 0.000 1.086 215 I HN 0.863 nan 8.210 nan 0.000 0.433 216 E N 1.758 121.927 120.200 -0.052 0.000 2.049 216 E HA -0.283 4.066 4.350 -0.001 0.000 0.198 216 E C 2.003 178.557 176.600 -0.076 0.000 1.007 216 E CA 1.834 58.205 56.400 -0.049 0.000 0.809 216 E CB 0.001 29.690 29.700 -0.018 0.000 0.749 216 E HN 0.500 nan 8.360 nan 0.000 0.450 217 E N -0.436 119.732 120.200 -0.054 0.000 2.136 217 E HA -0.256 4.093 4.350 -0.001 0.000 0.202 217 E C 2.143 178.631 176.600 -0.187 0.000 1.019 217 E CA 2.043 58.409 56.400 -0.057 0.000 0.819 217 E CB -0.149 29.585 29.700 0.056 0.000 0.739 217 E HN 0.404 nan 8.360 nan 0.000 0.458 218 V N -2.569 117.169 119.914 -0.295 0.000 3.661 218 V HA 0.080 4.199 4.120 -0.001 0.000 0.271 218 V C 1.936 177.795 176.094 -0.392 0.000 1.315 218 V CA 0.446 62.458 62.300 -0.480 0.000 1.072 218 V CB 0.279 31.665 31.823 -0.728 0.000 0.830 218 V HN 0.064 nan 8.190 nan 0.000 0.443 219 M N 3.160 122.597 119.600 -0.270 0.000 2.204 219 M HA -0.239 4.240 4.480 -0.001 0.000 0.255 219 M C 2.136 178.270 176.300 -0.276 0.000 1.073 219 M CA 2.955 58.104 55.300 -0.252 0.000 1.084 219 M CB -1.108 31.359 32.600 -0.221 0.000 1.289 219 M HN 0.492 nan 8.290 nan 0.000 0.419 220 A N -0.880 121.784 122.820 -0.260 0.000 2.076 220 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 220 A C 1.884 179.313 177.584 -0.260 0.000 1.160 220 A CA 1.957 53.852 52.037 -0.237 0.000 0.653 220 A CB -0.723 18.163 19.000 -0.189 0.000 0.801 220 A HN 0.718 nan 8.150 nan 0.000 0.455 221 E N -0.325 119.677 120.200 -0.330 0.000 2.415 221 E HA 0.093 4.442 4.350 -0.001 0.000 0.197 221 E C 0.845 177.203 176.600 -0.403 0.000 1.007 221 E CA 0.576 56.738 56.400 -0.396 0.000 0.890 221 E CB -0.318 29.131 29.700 -0.419 0.000 0.891 221 E HN 0.547 nan 8.360 nan 0.000 0.496 222 V N 0.152 119.863 119.914 -0.338 0.000 2.686 222 V HA 0.217 4.337 4.120 -0.001 0.000 0.295 222 V C 0.533 176.549 176.094 -0.129 0.000 1.057 222 V CA -0.351 61.836 62.300 -0.189 0.000 1.012 222 V CB 1.521 33.237 31.823 -0.177 0.000 1.006 222 V HN -0.193 nan 8.190 nan 0.000 0.477 223 D N 2.045 122.419 120.400 -0.044 0.000 2.324 223 D HA 0.274 4.914 4.640 -0.001 0.000 0.212 223 D C 0.275 176.551 176.300 -0.039 0.000 0.984 223 D CA 0.929 54.899 54.000 -0.049 0.000 0.885 223 D CB 0.714 41.503 40.800 -0.018 0.000 0.996 223 D HN 0.429 nan 8.370 nan 0.000 0.505 224 I N 1.717 122.289 120.570 0.003 0.000 2.499 224 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 224 I C -0.933 175.234 176.117 0.084 0.000 1.048 224 I CA -0.836 60.494 61.300 0.050 0.000 1.062 224 I CB 2.469 40.521 38.000 0.086 0.000 1.238 224 I HN -0.184 nan 8.210 nan 0.000 0.426 225 L N 8.427 129.705 121.223 0.093 0.000 2.324 225 L HA 0.410 4.750 4.340 -0.001 0.000 0.274 225 L C -1.472 175.504 176.870 0.176 0.000 1.012 225 L CA -0.431 54.474 54.840 0.108 0.000 0.859 225 L CB 0.755 42.835 42.059 0.035 0.000 1.224 225 L HN 0.411 nan 8.230 nan 0.000 0.429 226 Y N 5.922 126.279 120.300 0.096 0.000 2.404 226 Y HA 0.557 5.106 4.550 -0.001 0.000 0.344 226 Y C -0.275 175.645 175.900 0.033 0.000 0.970 226 Y CA -0.608 57.539 58.100 0.079 0.000 1.180 226 Y CB 0.751 39.272 38.460 0.101 0.000 1.138 226 Y HN 0.486 nan 8.280 nan 0.000 0.510 227 M N 4.871 124.358 119.600 -0.189 0.000 2.367 227 M HA 0.431 4.910 4.480 -0.001 0.000 0.339 227 M C -0.040 175.952 176.300 -0.513 0.000 1.177 227 M CA -0.302 54.882 55.300 -0.194 0.000 1.068 227 M CB 1.442 33.996 32.600 -0.077 0.000 1.602 227 M HN 0.705 nan 8.290 nan 0.000 0.457 228 T N -1.644 112.761 114.554 -0.248 0.000 2.868 228 T HA 0.802 5.151 4.350 -0.001 0.000 0.306 228 T C -0.034 174.651 174.700 -0.024 0.000 1.224 228 T CA -0.903 61.066 62.100 -0.217 0.000 1.012 228 T CB 1.409 70.233 68.868 -0.073 0.000 1.221 228 T HN 0.894 nan 8.240 nan 0.000 0.499 248 V N 2.936 122.946 119.914 0.159 0.000 2.481 248 V HA 0.512 4.631 4.120 -0.001 0.000 0.286 248 V C -0.382 175.758 176.094 0.076 0.000 1.042 248 V CA -0.710 61.657 62.300 0.111 0.000 0.928 248 V CB 2.013 33.887 31.823 0.086 0.000 0.986 248 V HN 0.135 nan 8.190 nan 0.000 0.462 249 L N 5.201 126.466 121.223 0.070 0.000 2.287 249 L HA 0.863 5.202 4.340 -0.001 0.000 0.287 249 L C 0.154 177.059 176.870 0.059 0.000 1.022 249 L CA 0.088 54.964 54.840 0.060 0.000 0.814 249 L CB 1.025 43.123 42.059 0.066 0.000 1.217 249 L HN 0.817 nan 8.230 nan 0.000 0.420 250 R N 3.421 123.956 120.500 0.059 0.000 2.778 250 R HA 0.820 5.159 4.340 -0.001 0.000 0.277 250 R C 0.898 177.244 176.300 0.077 0.000 0.977 250 R CA -0.040 56.098 56.100 0.063 0.000 0.950 250 R CB 0.556 30.887 30.300 0.052 0.000 1.165 250 R HN 1.038 nan 8.270 nan 0.000 0.474 251 A N 0.705 123.575 122.820 0.085 0.000 1.927 251 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 251 A C 2.308 179.954 177.584 0.102 0.000 1.185 251 A CA 2.897 54.994 52.037 0.099 0.000 0.639 251 A CB -0.948 18.106 19.000 0.090 0.000 0.820 251 A HN 1.629 nan 8.150 nan 0.000 0.451 252 S N -0.226 115.527 115.700 0.088 0.000 2.447 252 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 252 S C 1.204 175.905 174.600 0.168 0.000 1.006 252 S CA 1.266 59.527 58.200 0.101 0.000 0.957 252 S CB -0.481 62.752 63.200 0.054 0.000 0.773 252 S HN 0.521 nan 8.310 nan 0.000 0.507 253 D N 1.889 122.362 120.400 0.122 0.000 2.309 253 D HA 0.031 4.670 4.640 -0.001 0.000 0.212 253 D C 1.309 177.641 176.300 0.053 0.000 0.968 253 D CA 0.706 54.770 54.000 0.107 0.000 0.882 253 D CB -0.257 40.574 40.800 0.051 0.000 0.918 253 D HN 0.471 nan 8.370 nan 0.000 0.503 254 L N 0.995 122.255 121.223 0.061 0.000 2.653 254 L HA 0.066 4.405 4.340 -0.001 0.000 0.231 254 L C 2.103 178.960 176.870 -0.022 0.000 1.153 254 L CA -0.168 54.657 54.840 -0.025 0.000 0.933 254 L CB -0.438 41.658 42.059 0.061 0.000 1.175 254 L HN 0.166 nan 8.230 nan 0.000 0.473 255 H N 1.332 120.409 119.070 0.012 0.000 2.357 255 H HA -0.196 4.359 4.556 -0.001 0.000 0.296 255 H C 1.095 176.426 175.328 0.005 0.000 1.108 255 H CA 1.922 57.980 56.048 0.016 0.000 1.273 255 H CB -0.524 29.241 29.762 0.006 0.000 1.367 255 H HN 0.512 nan 8.280 nan 0.000 0.498 256 N N 1.502 119.829 118.700 -0.622 0.000 2.251 256 N HA 0.230 4.970 4.740 -0.001 0.000 0.217 256 N C 0.201 175.550 175.510 -0.269 0.000 1.124 256 N CA 0.249 53.065 53.050 -0.390 0.000 0.843 256 N CB -0.016 38.192 38.487 -0.466 0.000 1.024 256 N HN 0.497 nan 8.380 nan 0.000 0.501 257 A N 1.081 123.760 122.820 -0.236 0.000 2.429 257 A HA 0.198 4.517 4.320 -0.001 0.000 0.242 257 A C 0.404 177.896 177.584 -0.154 0.000 1.088 257 A CA -0.246 51.634 52.037 -0.262 0.000 0.784 257 A CB 0.417 19.121 19.000 -0.494 0.000 1.038 257 A HN 0.316 nan 8.150 nan 0.000 0.501 258 K N 0.835 121.138 120.400 -0.162 0.000 2.270 258 K HA 0.355 4.674 4.320 -0.001 0.000 0.276 258 K C 1.225 177.830 176.600 0.007 0.000 1.023 258 K CA 0.289 56.522 56.287 -0.090 0.000 0.955 258 K CB 1.004 33.433 32.500 -0.118 0.000 0.975 258 K HN 0.702 nan 8.250 nan 0.000 0.471 259 A N 2.930 125.760 122.820 0.018 0.000 1.986 259 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 259 A C 1.589 179.194 177.584 0.036 0.000 1.171 259 A CA 1.977 54.043 52.037 0.048 0.000 0.640 259 A CB -0.555 18.443 19.000 -0.004 0.000 0.811 259 A HN 0.915 nan 8.150 nan 0.000 0.451 260 N N -1.165 117.523 118.700 -0.019 0.000 2.336 260 N HA 0.022 4.762 4.740 -0.001 0.000 0.189 260 N C 0.679 176.153 175.510 -0.060 0.000 1.113 260 N CA -0.004 53.007 53.050 -0.065 0.000 0.858 260 N CB -0.265 38.166 38.487 -0.093 0.000 0.970 260 N HN 0.404 nan 8.380 nan 0.000 0.471 261 M N 1.856 121.442 119.600 -0.023 0.000 2.252 261 M HA 0.053 4.532 4.480 -0.001 0.000 0.348 261 M C -0.687 175.618 176.300 0.008 0.000 1.334 261 M CA 0.550 55.806 55.300 -0.073 0.000 1.071 261 M CB 0.417 32.887 32.600 -0.215 0.000 1.763 261 M HN -0.080 nan 8.290 nan 0.000 0.452 262 K N 4.267 124.644 120.400 -0.039 0.000 2.259 262 K HA 0.526 4.845 4.320 -0.001 0.000 0.252 262 K C -1.314 175.330 176.600 0.073 0.000 0.936 262 K CA -0.709 55.580 56.287 0.003 0.000 0.810 262 K CB 2.047 34.471 32.500 -0.126 0.000 1.143 262 K HN 0.528 nan 8.250 nan 0.000 0.427 263 V N 4.603 124.610 119.914 0.155 0.000 2.364 263 V HA 0.366 4.486 4.120 -0.001 0.000 0.272 263 V C 0.193 176.457 176.094 0.284 0.000 1.036 263 V CA -0.701 61.723 62.300 0.208 0.000 0.880 263 V CB 0.517 32.510 31.823 0.283 0.000 0.991 263 V HN 0.480 nan 8.190 nan 0.000 0.460 264 L N 4.481 125.814 121.223 0.183 0.000 2.322 264 L HA 0.752 5.092 4.340 -0.001 0.000 0.269 264 L C -0.433 176.346 176.870 -0.152 0.000 1.012 264 L CA -0.760 54.139 54.840 0.097 0.000 0.815 264 L CB 1.813 43.934 42.059 0.103 0.000 1.295 264 L HN 0.579 nan 8.230 nan 0.000 0.438 265 H N 1.937 120.837 119.070 -0.283 0.000 3.154 265 H HA 0.166 4.721 4.556 -0.001 0.000 0.330 265 H C -2.496 172.696 175.328 -0.228 0.000 1.033 265 H CA -1.166 54.649 56.048 -0.389 0.000 1.393 265 H CB 2.960 32.519 29.762 -0.338 0.000 1.951 265 H HN 0.243 nan 8.280 nan 0.000 0.466 266 P HA -0.002 nan 4.420 nan 0.000 0.223 266 P C -0.026 177.409 177.300 0.224 0.000 1.151 266 P CA 0.482 63.659 63.100 0.128 0.000 0.787 266 P CB 1.061 32.848 31.700 0.145 0.000 0.788 267 L N -2.638 118.841 121.223 0.427 0.000 0.585 267 L HA -0.090 4.249 4.340 -0.001 0.000 0.356 267 L C -2.264 174.696 176.870 0.151 0.000 1.004 267 L CA -0.912 54.021 54.840 0.154 0.000 1.223 267 L CB -1.704 40.406 42.059 0.086 0.000 0.012 267 L HN 0.057 nan 8.230 nan 0.000 0.091 268 P HA 0.421 nan 4.420 nan 0.000 0.278 268 P C -1.124 176.069 177.300 -0.179 0.000 1.266 268 P CA -0.589 62.486 63.100 -0.042 0.000 0.807 268 P CB 0.849 32.548 31.700 -0.003 0.000 1.094 269 R N -0.519 119.762 120.500 -0.365 0.000 2.843 269 R HA 0.777 5.116 4.340 -0.001 0.000 0.232 269 R C -0.206 176.004 176.300 -0.150 0.000 1.305 269 R CA -0.857 54.989 56.100 -0.423 0.000 1.096 269 R CB 0.132 30.019 30.300 -0.689 0.000 1.455 269 R HN 0.195 nan 8.270 nan 0.000 0.520 270 V N -1.983 117.874 119.914 -0.095 0.000 6.955 270 V HA 0.224 4.344 4.120 -0.001 0.000 0.256 270 V C 1.290 177.370 176.094 -0.024 0.000 1.615 270 V CA 0.541 62.821 62.300 -0.033 0.000 0.750 270 V CB 0.103 31.929 31.823 0.004 0.000 1.819 270 V HN 0.931 nan 8.190 nan 0.000 0.345 271 D N -0.095 120.309 120.400 0.006 0.000 2.234 271 D HA -0.102 4.537 4.640 -0.001 0.000 0.205 271 D C 1.571 177.885 176.300 0.023 0.000 0.962 271 D CA 1.335 55.346 54.000 0.017 0.000 0.855 271 D CB -0.379 40.440 40.800 0.032 0.000 0.951 271 D HN 0.843 nan 8.370 nan 0.000 0.500 272 E N -0.240 119.980 120.200 0.034 0.000 2.169 272 E HA -0.105 4.244 4.350 -0.001 0.000 0.202 272 E C 0.576 177.198 176.600 0.037 0.000 1.016 272 E CA 0.862 57.298 56.400 0.060 0.000 0.817 272 E CB -0.186 29.576 29.700 0.103 0.000 0.736 272 E HN 0.608 nan 8.360 nan 0.000 0.462 273 I N 0.922 121.476 120.570 -0.027 0.000 2.439 273 I HA 0.342 4.511 4.170 -0.001 0.000 0.283 273 I C -0.480 175.615 176.117 -0.037 0.000 1.023 273 I CA -1.152 60.117 61.300 -0.052 0.000 1.100 273 I CB 1.662 39.541 38.000 -0.201 0.000 1.238 273 I HN 0.093 nan 8.210 nan 0.000 0.445 274 A N 3.718 126.548 122.820 0.017 0.000 2.498 274 A HA 0.200 4.519 4.320 -0.001 0.000 0.239 274 A C 1.496 179.113 177.584 0.055 0.000 1.068 274 A CA 0.369 52.427 52.037 0.035 0.000 0.766 274 A CB 0.176 19.205 19.000 0.048 0.000 1.003 274 A HN 0.885 nan 8.150 nan 0.000 0.497 275 T N -0.731 113.859 114.554 0.059 0.000 2.962 275 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 275 T C 0.902 175.668 174.700 0.109 0.000 1.088 275 T CA 1.374 63.531 62.100 0.094 0.000 1.127 275 T CB -0.492 68.427 68.868 0.086 0.000 0.883 275 T HN 0.776 nan 8.240 nan 0.000 0.493 276 D N 1.318 121.769 120.400 0.086 0.000 2.384 276 D HA -0.049 4.590 4.640 -0.001 0.000 0.222 276 D C 1.700 178.064 176.300 0.107 0.000 0.976 276 D CA 0.209 54.259 54.000 0.085 0.000 0.915 276 D CB -0.680 40.159 40.800 0.066 0.000 0.896 276 D HN 0.438 nan 8.370 nan 0.000 0.523 277 V N 0.968 120.964 119.914 0.137 0.000 2.788 277 V HA -0.141 3.978 4.120 -0.001 0.000 0.251 277 V C 1.501 177.715 176.094 0.200 0.000 1.068 277 V CA 1.343 63.749 62.300 0.177 0.000 1.090 277 V CB -0.300 31.648 31.823 0.208 0.000 0.710 277 V HN 0.052 nan 8.190 nan 0.000 0.467 278 D N 0.620 121.155 120.400 0.225 0.000 2.190 278 D HA -0.196 4.443 4.640 -0.001 0.000 0.200 278 D C 2.062 178.424 176.300 0.103 0.000 0.992 278 D CA 1.135 55.258 54.000 0.205 0.000 0.854 278 D CB -0.187 40.786 40.800 0.289 0.000 0.936 278 D HN 0.306 nan 8.370 nan 0.000 0.462 279 K N 0.180 120.636 120.400 0.094 0.000 2.228 279 K HA 0.020 4.339 4.320 -0.001 0.000 0.202 279 K C 0.865 177.488 176.600 0.037 0.000 1.051 279 K CA 0.300 56.622 56.287 0.058 0.000 0.960 279 K CB -0.292 32.240 32.500 0.054 0.000 0.743 279 K HN 0.310 nan 8.250 nan 0.000 0.458 280 T N -0.624 113.958 114.554 0.047 0.000 2.856 280 T HA 0.088 4.438 4.350 -0.001 0.000 0.306 280 T C -1.788 172.891 174.700 -0.036 0.000 1.062 280 T CA -1.429 60.675 62.100 0.008 0.000 1.083 280 T CB 0.867 69.777 68.868 0.070 0.000 0.984 280 T HN -0.090 nan 8.240 nan 0.000 0.542 281 P HA -0.005 nan 4.420 nan 0.000 0.233 281 P C 1.068 178.296 177.300 -0.120 0.000 1.167 281 P CA 0.816 63.834 63.100 -0.137 0.000 0.770 281 P CB -0.060 31.508 31.700 -0.219 0.000 0.837 282 H N 0.269 119.372 119.070 0.056 0.000 2.436 282 H HA 0.215 4.770 4.556 -0.001 0.000 0.294 282 H C 0.971 176.346 175.328 0.078 0.000 1.048 282 H CA 0.264 56.337 56.048 0.042 0.000 1.353 282 H CB -0.723 29.059 29.762 0.033 0.000 1.414 282 H HN 0.061 nan 8.280 nan 0.000 0.536 283 A N 0.863 123.757 122.820 0.124 0.000 2.545 283 A HA -0.052 4.267 4.320 -0.001 0.000 0.253 283 A C 0.387 177.858 177.584 -0.189 0.000 1.074 283 A CA 0.198 52.107 52.037 -0.214 0.000 0.760 283 A CB -0.379 18.405 19.000 -0.361 0.000 1.005 283 A HN 0.715 nan 8.150 nan 0.000 0.506 284 W N 3.494 124.418 121.300 -0.626 0.000 1.780 284 W HA 0.055 4.714 4.660 -0.001 0.000 0.256 284 W C 0.250 176.597 176.519 -0.287 0.000 0.844 284 W CA 0.067 57.211 57.345 -0.336 0.000 1.227 284 W CB 0.163 29.557 29.460 -0.109 0.000 1.006 284 W HN 1.071 nan 8.180 nan 0.000 0.493 285 Y N -1.480 118.738 120.300 -0.136 0.000 2.274 285 Y HA -0.134 4.415 4.550 -0.001 0.000 0.290 285 Y C 1.750 177.480 175.900 -0.283 0.000 1.145 285 Y CA 1.198 59.149 58.100 -0.248 0.000 1.203 285 Y CB -1.577 36.670 38.460 -0.355 0.000 0.984 285 Y HN -0.236 nan 8.280 nan 0.000 0.533 286 F N 0.541 120.455 119.950 -0.060 0.000 2.234 286 F HA -0.041 4.485 4.527 -0.001 0.000 0.296 286 F C 2.224 177.924 175.800 -0.167 0.000 1.089 286 F CA 0.603 58.557 58.000 -0.076 0.000 1.343 286 F CB -0.996 37.939 39.000 -0.108 0.000 1.040 286 F HN 0.012 nan 8.300 nan 0.000 0.498 287 Q N 0.259 119.915 119.800 -0.241 0.000 2.124 287 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 287 Q C 2.234 178.199 176.000 -0.058 0.000 0.977 287 Q CA 1.623 57.209 55.803 -0.361 0.000 0.850 287 Q CB -0.560 27.440 28.738 -1.230 0.000 0.901 287 Q HN 0.514 nan 8.270 nan 0.000 0.429 288 Q N 0.154 119.964 119.800 0.017 0.000 2.045 288 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 288 Q C 1.960 178.055 176.000 0.158 0.000 0.991 288 Q CA 1.816 57.737 55.803 0.198 0.000 0.851 288 Q CB -0.295 28.572 28.738 0.216 0.000 0.911 288 Q HN 0.417 nan 8.270 nan 0.000 0.418 289 A N 0.540 123.437 122.820 0.129 0.000 1.883 289 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 289 A C 2.331 179.946 177.584 0.052 0.000 1.186 289 A CA 1.797 53.899 52.037 0.109 0.000 0.624 289 A CB -1.520 17.576 19.000 0.159 0.000 0.822 289 A HN 0.652 nan 8.150 nan 0.000 0.444 290 G N -0.506 108.324 108.800 0.050 0.000 2.462 290 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 290 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 290 G C 1.312 176.187 174.900 -0.042 0.000 1.121 290 G CA 1.108 46.206 45.100 -0.005 0.000 0.758 290 G HN 0.734 nan 8.290 nan 0.000 0.559 291 N N 0.234 119.003 118.700 0.115 0.000 2.459 291 N HA 0.013 4.753 4.740 -0.001 0.000 0.181 291 N C 2.298 177.771 175.510 -0.061 0.000 1.046 291 N CA 0.344 53.520 53.050 0.211 0.000 0.904 291 N CB -0.052 38.743 38.487 0.513 0.000 0.964 291 N HN 0.313 nan 8.380 nan 0.000 0.444 292 G N 1.405 110.147 108.800 -0.096 0.000 2.462 292 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.220 292 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.220 292 G C 1.355 176.058 174.900 -0.329 0.000 1.121 292 G CA 0.428 45.421 45.100 -0.179 0.000 0.758 292 G HN 0.158 nan 8.290 nan 0.000 0.559 293 I N 0.563 120.848 120.570 -0.475 0.000 2.179 293 I HA -0.070 4.099 4.170 -0.001 0.000 0.242 293 I C 2.509 178.260 176.117 -0.610 0.000 1.088 293 I CA 0.878 61.801 61.300 -0.629 0.000 1.357 293 I CB -1.299 36.163 38.000 -0.895 0.000 1.051 293 I HN 0.125 nan 8.210 nan 0.000 0.409 294 F N 1.226 121.033 119.950 -0.240 0.000 2.186 294 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 294 F C 2.634 178.212 175.800 -0.370 0.000 1.090 294 F CA 0.951 58.745 58.000 -0.343 0.000 1.307 294 F CB -1.494 37.180 39.000 -0.542 0.000 1.019 294 F HN 0.004 nan 8.300 nan 0.000 0.489 295 A N 0.529 123.191 122.820 -0.262 0.000 1.877 295 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 295 A C 2.325 179.816 177.584 -0.155 0.000 1.186 295 A CA 1.672 53.593 52.037 -0.193 0.000 0.620 295 A CB -0.705 18.210 19.000 -0.142 0.000 0.822 295 A HN 0.298 nan 8.150 nan 0.000 0.443 296 R N -0.927 119.422 120.500 -0.252 0.000 2.075 296 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 296 R C 2.544 178.783 176.300 -0.101 0.000 1.126 296 R CA 1.486 57.409 56.100 -0.296 0.000 0.963 296 R CB -0.311 29.600 30.300 -0.648 0.000 0.858 296 R HN 0.669 nan 8.270 nan 0.000 0.435 297 Q N -0.056 119.686 119.800 -0.097 0.000 2.084 297 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 297 Q C 2.160 178.173 176.000 0.021 0.000 0.978 297 Q CA 1.631 57.424 55.803 -0.015 0.000 0.844 297 Q CB -0.084 28.654 28.738 -0.000 0.000 0.898 297 Q HN 0.397 nan 8.270 nan 0.000 0.426 298 A N 0.588 123.412 122.820 0.007 0.000 1.883 298 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 298 A C 1.966 179.583 177.584 0.054 0.000 1.186 298 A CA 1.204 53.260 52.037 0.031 0.000 0.624 298 A CB -0.771 18.238 19.000 0.016 0.000 0.822 298 A HN 0.359 nan 8.150 nan 0.000 0.444 299 L N -0.263 120.992 121.223 0.053 0.000 1.989 299 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 299 L C 2.506 179.440 176.870 0.107 0.000 1.071 299 L CA 1.773 56.667 54.840 0.090 0.000 0.749 299 L CB -0.767 41.361 42.059 0.115 0.000 0.890 299 L HN 0.438 nan 8.230 nan 0.000 0.431 300 L N -1.311 119.982 121.223 0.116 0.000 2.042 300 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 300 L C 2.596 179.523 176.870 0.094 0.000 1.076 300 L CA 1.328 56.238 54.840 0.116 0.000 0.749 300 L CB -0.857 41.275 42.059 0.121 0.000 0.893 300 L HN 0.332 nan 8.230 nan 0.000 0.432 301 A N -0.011 122.859 122.820 0.083 0.000 1.902 301 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 301 A C 2.233 179.879 177.584 0.102 0.000 1.181 301 A CA 1.435 53.520 52.037 0.081 0.000 0.623 301 A CB -0.673 18.366 19.000 0.065 0.000 0.818 301 A HN 0.359 nan 8.150 nan 0.000 0.443 302 L N -0.674 120.611 121.223 0.102 0.000 2.093 302 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 302 L C 2.403 179.377 176.870 0.173 0.000 1.085 302 L CA 0.740 55.654 54.840 0.123 0.000 0.755 302 L CB -0.386 41.735 42.059 0.103 0.000 0.904 302 L HN 0.225 nan 8.230 nan 0.000 0.435 303 V N -0.291 119.698 119.914 0.125 0.000 2.548 303 V HA -0.194 3.925 4.120 -0.001 0.000 0.249 303 V C 2.079 178.214 176.094 0.067 0.000 1.055 303 V CA 1.371 63.715 62.300 0.073 0.000 1.065 303 V CB -0.116 31.730 31.823 0.038 0.000 0.681 303 V HN 0.362 nan 8.190 nan 0.000 0.462 304 L N -0.973 120.332 121.223 0.136 0.000 2.513 304 L HA 0.209 4.548 4.340 -0.001 0.000 0.222 304 L C 0.622 177.679 176.870 0.312 0.000 1.096 304 L CA 0.335 55.268 54.840 0.156 0.000 0.857 304 L CB 0.043 42.162 42.059 0.100 0.000 1.026 304 L HN 0.336 nan 8.230 nan 0.000 0.469 305 N N 0.000 118.878 118.700 0.296 0.000 2.372 305 N HA 0.201 4.940 4.740 -0.001 0.000 0.291 305 N C 0.435 175.945 175.510 0.000 0.000 1.024 305 N CA -0.308 52.843 53.050 0.169 0.000 0.873 305 N CB 2.408 40.942 38.487 0.078 0.000 1.206 305 N HN 0.016 nan 8.380 nan 0.000 0.486 306 R N 0.805 121.074 120.500 -0.385 0.000 2.064 306 R HA -0.043 4.296 4.340 -0.001 0.000 0.228 306 R C -0.341 175.768 176.300 -0.317 0.000 1.144 306 R CA 1.181 56.807 56.100 -0.790 0.000 0.932 306 R CB -0.052 29.846 30.300 -0.670 0.000 0.833 306 R HN 0.594 nan 8.270 nan 0.000 0.429 307 D N 0.608 120.901 120.400 -0.178 0.000 2.382 307 D HA 0.103 4.743 4.640 -0.001 0.000 0.240 307 D C 0.034 176.309 176.300 -0.041 0.000 1.146 307 D CA 0.115 54.062 54.000 -0.089 0.000 0.897 307 D CB 0.656 41.421 40.800 -0.059 0.000 1.197 307 D HN 0.052 nan 8.370 nan 0.000 0.432 308 L N 0.743 121.953 121.223 -0.022 0.000 2.464 308 L HA 0.109 4.448 4.340 -0.001 0.000 0.264 308 L C 0.645 177.520 176.870 0.010 0.000 1.199 308 L CA -0.712 54.129 54.840 0.002 0.000 0.818 308 L CB 0.654 42.718 42.059 0.008 0.000 1.102 308 L HN 0.137 nan 8.230 nan 0.000 0.473 309 V N 3.456 123.383 119.914 0.022 0.000 2.248 309 V HA 0.012 4.131 4.120 -0.001 0.000 0.309 309 V C 0.639 176.747 176.094 0.022 0.000 1.722 309 V CA -0.349 61.966 62.300 0.025 0.000 1.693 309 V CB -1.572 30.272 31.823 0.035 0.000 1.470 309 V HN 0.485 nan 8.190 nan 0.000 0.518 310 L N 0.000 121.233 121.223 0.016 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 310 L CA 0.000 54.848 54.840 0.014 0.000 0.813 310 L CB 0.000 42.065 42.059 0.010 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502