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 3mpu_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASAFFE 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 CNVKAQFVLR 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 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 1 A CB 0.000 18.916 19.000 -0.141 0.000 0.831 2 N N 2.507 121.203 118.700 -0.006 0.000 2.340 2 N HA 0.352 5.092 4.740 0.000 0.000 0.236 2 N C -1.762 173.796 175.510 0.080 0.000 1.296 2 N CA -0.765 52.311 53.050 0.044 0.000 0.896 2 N CB 0.249 38.771 38.487 0.059 0.000 1.127 2 N HN 0.168 nan 8.380 nan 0.000 0.442 3 P HA -0.021 nan 4.420 nan 0.000 0.228 3 P C 0.475 177.816 177.300 0.068 0.000 1.151 3 P CA 1.060 64.195 63.100 0.057 0.000 0.770 3 P CB 0.168 31.893 31.700 0.041 0.000 0.786 4 L N -3.667 117.609 121.223 0.090 0.000 2.693 4 L HA 0.183 4.523 4.340 0.000 0.000 0.235 4 L C 0.582 177.509 176.870 0.095 0.000 1.127 4 L CA -0.645 54.243 54.840 0.080 0.000 0.914 4 L CB -0.352 41.755 42.059 0.079 0.000 1.193 4 L HN -0.088 nan 8.230 nan 0.000 0.502 5 Y N 3.025 123.328 120.300 0.006 0.000 2.729 5 Y HA -0.127 4.423 4.550 0.000 0.000 0.331 5 Y C 1.006 176.894 175.900 -0.020 0.000 1.208 5 Y CA 0.144 58.245 58.100 0.002 0.000 1.521 5 Y CB 0.108 38.570 38.460 0.002 0.000 1.233 5 Y HN 0.202 nan 8.280 nan 0.000 0.539 6 Q N 2.202 121.698 119.800 -0.506 0.000 2.494 6 Q HA -0.267 4.073 4.340 0.000 0.000 0.266 6 Q C -0.657 175.173 176.000 -0.284 0.000 1.053 6 Q CA 0.944 56.474 55.803 -0.454 0.000 1.029 6 Q CB -1.027 27.394 28.738 -0.527 0.000 1.423 6 Q HN 0.656 nan 8.270 nan 0.000 0.516 7 K N 0.931 121.221 120.400 -0.183 0.000 2.130 7 K HA 0.327 4.647 4.320 0.000 0.000 0.268 7 K C 0.064 176.597 176.600 -0.112 0.000 0.983 7 K CA -0.697 55.486 56.287 -0.172 0.000 0.893 7 K CB 0.803 33.267 32.500 -0.059 0.000 1.066 7 K HN 0.097 nan 8.250 nan 0.000 0.450 8 H N 2.383 121.442 119.070 -0.019 0.000 2.848 8 H HA 0.101 4.657 4.556 0.000 0.000 0.341 8 H C 0.173 175.506 175.328 0.009 0.000 1.060 8 H CA 0.060 56.101 56.048 -0.012 0.000 1.444 8 H CB 0.485 30.234 29.762 -0.021 0.000 1.446 8 H HN 0.227 nan 8.280 nan 0.000 0.583 9 I N 5.600 126.264 120.570 0.157 0.000 2.460 9 I HA 0.043 4.213 4.170 0.000 0.000 0.277 9 I C 0.871 177.048 176.117 0.100 0.000 1.057 9 I CA -0.117 61.254 61.300 0.119 0.000 1.179 9 I CB 0.183 38.259 38.000 0.128 0.000 1.329 9 I HN 0.489 nan 8.210 nan 0.000 0.478 10 I N 1.353 121.971 120.570 0.080 0.000 3.443 10 I HA 0.154 4.324 4.170 0.000 0.000 0.277 10 I C 0.917 177.067 176.117 0.056 0.000 1.169 10 I CA 0.653 61.981 61.300 0.048 0.000 1.419 10 I CB 0.258 38.266 38.000 0.012 0.000 1.331 10 I HN 0.422 nan 8.210 nan 0.000 0.458 11 S N 0.841 116.573 115.700 0.054 0.000 2.547 11 S HA 0.453 4.923 4.470 0.000 0.000 0.281 11 S C 0.812 175.450 174.600 0.062 0.000 1.118 11 S CA -0.572 57.660 58.200 0.053 0.000 0.947 11 S CB 1.400 64.610 63.200 0.017 0.000 1.053 11 S HN 0.044 nan 8.310 nan 0.000 0.482 12 I N 3.976 124.593 120.570 0.078 0.000 2.335 12 I HA -0.104 4.066 4.170 0.000 0.000 0.251 12 I C 2.142 178.294 176.117 0.059 0.000 1.129 12 I CA 1.301 62.649 61.300 0.080 0.000 1.402 12 I CB -1.433 36.623 38.000 0.094 0.000 1.069 12 I HN 0.705 nan 8.210 nan 0.000 0.424 13 N N 1.117 119.842 118.700 0.042 0.000 2.519 13 N HA -0.145 4.595 4.740 0.000 0.000 0.186 13 N C 0.486 176.003 175.510 0.012 0.000 1.062 13 N CA 0.842 53.904 53.050 0.021 0.000 0.910 13 N CB -0.035 38.448 38.487 -0.006 0.000 0.958 13 N HN 0.286 nan 8.380 nan 0.000 0.445 14 D N -0.423 119.989 120.400 0.021 0.000 2.501 14 D HA 0.181 4.821 4.640 0.000 0.000 0.226 14 D C -0.263 176.054 176.300 0.027 0.000 1.198 14 D CA 0.017 54.028 54.000 0.018 0.000 0.830 14 D CB 0.666 41.478 40.800 0.019 0.000 1.014 14 D HN 0.233 nan 8.370 nan 0.000 0.496 15 L N 0.509 121.752 121.223 0.034 0.000 2.354 15 L HA 0.410 4.750 4.340 0.000 0.000 0.264 15 L C 0.408 177.293 176.870 0.025 0.000 1.008 15 L CA -0.847 54.016 54.840 0.038 0.000 0.819 15 L CB 2.182 44.276 42.059 0.059 0.000 1.339 15 L HN -0.118 nan 8.230 nan 0.000 0.420 16 S N 0.576 116.285 115.700 0.015 0.000 2.651 16 S HA 0.372 4.842 4.470 0.000 0.000 0.291 16 S C 0.803 175.384 174.600 -0.031 0.000 1.141 16 S CA -0.761 57.431 58.200 -0.014 0.000 1.027 16 S CB 2.089 65.279 63.200 -0.017 0.000 1.043 16 S HN 0.724 nan 8.310 nan 0.000 0.530 17 R N 0.435 120.869 120.500 -0.109 0.000 2.139 17 R HA -0.153 4.187 4.340 0.000 0.000 0.243 17 R C 0.579 176.814 176.300 -0.108 0.000 1.145 17 R CA 2.021 57.983 56.100 -0.229 0.000 0.976 17 R CB -0.679 29.350 30.300 -0.452 0.000 0.866 17 R HN 0.761 nan 8.270 nan 0.000 0.449 18 D N 0.420 120.783 120.400 -0.062 0.000 2.123 18 D HA -0.117 4.523 4.640 0.000 0.000 0.200 18 D C 1.439 177.756 176.300 0.029 0.000 0.976 18 D CA 0.855 54.847 54.000 -0.013 0.000 0.831 18 D CB -0.375 40.417 40.800 -0.013 0.000 0.974 18 D HN 0.193 nan 8.370 nan 0.000 0.469 19 D N 0.982 121.400 120.400 0.030 0.000 2.127 19 D HA -0.156 4.484 4.640 0.000 0.000 0.190 19 D C 2.406 178.757 176.300 0.085 0.000 1.000 19 D CA 0.686 54.719 54.000 0.055 0.000 0.839 19 D CB -0.484 40.347 40.800 0.051 0.000 0.955 19 D HN 0.217 nan 8.370 nan 0.000 0.446 20 L N 0.688 121.973 121.223 0.103 0.000 2.012 20 L HA -0.194 4.146 4.340 0.000 0.000 0.210 20 L C 2.158 179.131 176.870 0.171 0.000 1.073 20 L CA 1.086 56.021 54.840 0.158 0.000 0.748 20 L CB -0.581 41.618 42.059 0.233 0.000 0.891 20 L HN 0.047 nan 8.230 nan 0.000 0.431 21 N N 0.134 118.932 118.700 0.163 0.000 2.188 21 N HA -0.152 4.588 4.740 0.000 0.000 0.184 21 N C 1.833 177.412 175.510 0.115 0.000 1.018 21 N CA 0.957 54.099 53.050 0.153 0.000 0.858 21 N CB -0.281 38.285 38.487 0.131 0.000 0.989 21 N HN 0.162 nan 8.380 nan 0.000 0.426 22 L N 1.484 122.764 121.223 0.095 0.000 1.989 22 L HA -0.108 4.232 4.340 0.000 0.000 0.211 22 L C 2.110 179.041 176.870 0.101 0.000 1.071 22 L CA 1.427 56.317 54.840 0.085 0.000 0.749 22 L CB -0.945 41.157 42.059 0.072 0.000 0.890 22 L HN -0.116 nan 8.230 nan 0.000 0.431 23 V N -0.550 119.432 119.914 0.115 0.000 2.255 23 V HA -0.302 3.818 4.120 0.000 0.000 0.247 23 V C 2.628 178.818 176.094 0.160 0.000 1.051 23 V CA 1.720 64.096 62.300 0.126 0.000 1.018 23 V CB -0.682 31.217 31.823 0.127 0.000 0.641 23 V HN 0.377 nan 8.190 nan 0.000 0.445 24 L N 0.365 121.700 121.223 0.187 0.000 2.042 24 L HA -0.150 4.190 4.340 0.000 0.000 0.210 24 L C 2.618 179.610 176.870 0.204 0.000 1.076 24 L CA 2.327 57.318 54.840 0.251 0.000 0.749 24 L CB -1.504 40.669 42.059 0.190 0.000 0.893 24 L HN 0.312 nan 8.230 nan 0.000 0.432 25 A N -1.260 121.640 122.820 0.133 0.000 1.883 25 A HA -0.236 4.084 4.320 0.000 0.000 0.217 25 A C 2.345 179.991 177.584 0.103 0.000 1.186 25 A CA 2.444 54.539 52.037 0.097 0.000 0.624 25 A CB -1.126 17.918 19.000 0.073 0.000 0.822 25 A HN 0.463 nan 8.150 nan 0.000 0.444 26 T N 0.665 115.282 114.554 0.105 0.000 2.684 26 T HA -0.103 4.247 4.350 0.000 0.000 0.267 26 T C 2.202 176.966 174.700 0.107 0.000 1.036 26 T CA 1.846 64.002 62.100 0.094 0.000 1.148 26 T CB -0.680 68.243 68.868 0.092 0.000 0.863 26 T HN 0.657 nan 8.240 nan 0.000 0.436 27 A N 1.838 124.748 122.820 0.150 0.000 1.903 27 A HA -0.042 4.278 4.320 0.000 0.000 0.219 27 A C 2.699 180.365 177.584 0.136 0.000 1.191 27 A CA 2.348 54.478 52.037 0.156 0.000 0.638 27 A CB -1.362 17.782 19.000 0.241 0.000 0.823 27 A HN 0.567 nan 8.150 nan 0.000 0.451 28 A N -0.272 122.669 122.820 0.201 0.000 1.858 28 A HA -0.195 4.125 4.320 0.000 0.000 0.216 28 A C 2.098 179.696 177.584 0.023 0.000 1.190 28 A CA 1.908 54.011 52.037 0.109 0.000 0.617 28 A CB -0.577 18.474 19.000 0.084 0.000 0.827 28 A HN 0.570 nan 8.150 nan 0.000 0.443 29 K N -0.332 120.092 120.400 0.040 0.000 2.034 29 K HA -0.175 4.145 4.320 0.000 0.000 0.214 29 K C 1.911 178.521 176.600 0.017 0.000 1.051 29 K CA 1.698 58.000 56.287 0.025 0.000 0.931 29 K CB -0.593 31.928 32.500 0.036 0.000 0.715 29 K HN 0.473 nan 8.250 nan 0.000 0.446 30 L N 1.079 122.320 121.223 0.030 0.000 2.131 30 L HA -0.171 4.169 4.340 0.000 0.000 0.210 30 L C 2.707 179.586 176.870 0.015 0.000 1.092 30 L CA 1.179 56.043 54.840 0.040 0.000 0.759 30 L CB -0.342 41.760 42.059 0.073 0.000 0.903 30 L HN 0.269 nan 8.230 nan 0.000 0.435 31 K N 0.335 120.685 120.400 -0.083 0.000 2.062 31 K HA -0.133 4.187 4.320 0.000 0.000 0.205 31 K C 2.137 178.655 176.600 -0.138 0.000 1.051 31 K CA 1.180 57.310 56.287 -0.261 0.000 0.941 31 K CB 0.013 32.038 32.500 -0.793 0.000 0.719 31 K HN 0.218 nan 8.250 nan 0.000 0.440 32 A N 1.240 124.006 122.820 -0.089 0.000 1.855 32 A HA -0.055 4.265 4.320 0.000 0.000 0.215 32 A C 0.801 178.378 177.584 -0.012 0.000 1.191 32 A CA 1.184 53.196 52.037 -0.042 0.000 0.613 32 A CB -0.169 18.815 19.000 -0.027 0.000 0.829 32 A HN 0.321 nan 8.150 nan 0.000 0.442 33 N N 0.534 119.233 118.700 -0.001 0.000 2.776 33 N HA 0.339 5.079 4.740 0.000 0.000 0.245 33 N C -2.991 172.534 175.510 0.024 0.000 1.121 33 N CA -1.244 51.814 53.050 0.013 0.000 0.852 33 N CB 1.026 39.521 38.487 0.013 0.000 1.142 33 N HN 0.107 nan 8.380 nan 0.000 0.514 34 P HA -0.045 nan 4.420 nan 0.000 0.271 34 P C -0.416 176.908 177.300 0.039 0.000 1.228 34 P CA 0.430 63.559 63.100 0.047 0.000 0.797 34 P CB 0.652 32.382 31.700 0.050 0.000 0.914 35 Q N 0.778 120.604 119.800 0.043 0.000 3.662 35 Q HA 0.152 4.492 4.340 0.000 0.000 0.237 35 Q C -1.958 174.062 176.000 0.034 0.000 0.895 35 Q CA -1.283 54.542 55.803 0.036 0.000 0.767 35 Q CB 1.021 29.781 28.738 0.037 0.000 1.469 35 Q HN 0.291 nan 8.270 nan 0.000 0.424 36 P HA -0.228 nan 4.420 nan 0.000 0.219 36 P C 0.417 177.728 177.300 0.019 0.000 1.149 36 P CA 1.570 64.687 63.100 0.028 0.000 0.835 36 P CB 0.362 32.076 31.700 0.022 0.000 0.778 37 E N -2.414 117.792 120.200 0.010 0.000 2.758 37 E HA 0.107 4.457 4.350 0.000 0.000 0.215 37 E C 1.262 177.860 176.600 -0.004 0.000 0.985 37 E CA -0.315 56.079 56.400 -0.010 0.000 1.102 37 E CB -0.270 29.414 29.700 -0.027 0.000 1.042 37 E HN 0.146 nan 8.360 nan 0.000 0.480 38 L N 0.226 121.460 121.223 0.019 0.000 2.261 38 L HA -0.057 4.283 4.340 0.000 0.000 0.216 38 L C 1.154 178.046 176.870 0.037 0.000 1.114 38 L CA 1.706 56.565 54.840 0.032 0.000 0.777 38 L CB -0.053 42.032 42.059 0.043 0.000 0.910 38 L HN 0.101 nan 8.230 nan 0.000 0.440 39 L N -0.254 120.985 121.223 0.027 0.000 3.218 39 L HA 0.211 4.551 4.340 0.000 0.000 0.279 39 L C 0.535 177.407 176.870 0.003 0.000 1.287 39 L CA -0.357 54.502 54.840 0.032 0.000 1.024 39 L CB -0.005 42.078 42.059 0.039 0.000 1.409 39 L HN 0.083 nan 8.230 nan 0.000 0.580 40 K N 0.149 120.518 120.400 -0.052 0.000 2.440 40 K HA -0.051 4.269 4.320 0.000 0.000 0.270 40 K C 0.402 176.930 176.600 -0.121 0.000 0.980 40 K CA 0.588 56.766 56.287 -0.182 0.000 0.953 40 K CB 0.203 32.485 32.500 -0.363 0.000 0.925 40 K HN 0.332 nan 8.250 nan 0.000 0.497 41 H N -1.196 117.894 119.070 0.034 0.000 3.631 41 H HA -0.155 4.401 4.556 0.000 0.000 0.202 41 H C -0.576 174.770 175.328 0.030 0.000 1.029 41 H CA 1.084 57.150 56.048 0.031 0.000 1.208 41 H CB -0.596 29.185 29.762 0.031 0.000 1.124 41 H HN 0.406 nan 8.280 nan 0.000 0.329 42 K N 1.594 122.060 120.400 0.111 0.000 2.172 42 K HA 0.489 4.810 4.320 0.000 0.000 0.276 42 K C -0.072 176.557 176.600 0.048 0.000 1.013 42 K CA -0.448 55.883 56.287 0.073 0.000 0.913 42 K CB 2.111 34.642 32.500 0.052 0.000 1.055 42 K HN -0.026 nan 8.250 nan 0.000 0.461 43 V N 5.123 125.063 119.914 0.043 0.000 2.384 43 V HA 0.450 4.570 4.120 0.000 0.000 0.287 43 V C 0.229 176.329 176.094 0.011 0.000 1.020 43 V CA -0.793 61.523 62.300 0.026 0.000 0.850 43 V CB 1.142 32.988 31.823 0.038 0.000 0.987 43 V HN 0.563 nan 8.190 nan 0.000 0.436 44 I N 3.361 123.920 120.570 -0.018 0.000 2.493 44 I HA 0.711 4.881 4.170 0.000 0.000 0.298 44 I C 0.478 176.561 176.117 -0.057 0.000 0.998 44 I CA -0.788 60.489 61.300 -0.039 0.000 1.137 44 I CB 1.980 39.944 38.000 -0.060 0.000 1.310 44 I HN 0.642 nan 8.210 nan 0.000 0.445 45 A N 3.528 126.306 122.820 -0.071 0.000 2.320 45 A HA 0.403 4.723 4.320 0.000 0.000 0.287 45 A C 0.093 177.579 177.584 -0.164 0.000 1.181 45 A CA -0.196 51.776 52.037 -0.109 0.000 0.831 45 A CB 0.640 19.586 19.000 -0.091 0.000 1.102 45 A HN 0.631 nan 8.150 nan 0.000 0.513 46 S N 2.339 117.933 115.700 -0.177 0.000 2.665 46 S HA 0.506 4.976 4.470 0.000 0.000 0.230 46 S C 0.046 174.496 174.600 -0.249 0.000 1.326 46 S CA -0.005 58.130 58.200 -0.107 0.000 1.055 46 S CB -0.461 62.741 63.200 0.002 0.000 1.178 46 S HN 1.251 nan 8.310 nan 0.000 0.489 47 A N 4.818 127.408 122.820 -0.383 0.000 2.478 47 A HA 0.634 4.954 4.320 0.000 0.000 0.327 47 A C -0.755 176.661 177.584 -0.281 0.000 1.431 47 A CA -0.384 51.246 52.037 -0.679 0.000 1.014 47 A CB -0.386 18.390 19.000 -0.374 0.000 1.143 47 A HN 0.697 nan 8.150 nan 0.000 0.532 48 F N 2.743 122.586 119.950 -0.178 0.000 2.293 48 F HA 0.400 4.927 4.527 0.000 0.000 0.370 48 F C 0.410 176.290 175.800 0.133 0.000 1.090 48 F CA -0.638 57.408 58.000 0.076 0.000 1.133 48 F CB 0.886 39.909 39.000 0.039 0.000 1.360 48 F HN 0.635 nan 8.300 nan 0.000 0.489 49 F N 0.233 120.332 119.950 0.248 0.000 2.325 49 F HA -0.030 4.497 4.527 0.000 0.000 0.299 49 F C 1.407 177.226 175.800 0.032 0.000 1.090 49 F CA 0.308 58.373 58.000 0.107 0.000 1.392 49 F CB -0.269 38.690 39.000 -0.070 0.000 1.053 49 F HN 0.354 nan 8.300 nan 0.000 0.521 50 E N 0.698 121.045 120.200 0.245 0.000 2.264 50 E HA 0.652 5.002 4.350 0.000 0.000 0.260 50 E C -0.470 176.252 176.600 0.205 0.000 0.961 50 E CA -1.123 55.373 56.400 0.159 0.000 0.834 50 E CB 1.702 31.457 29.700 0.091 0.000 1.230 50 E HN -0.050 nan 8.360 nan 0.000 0.412 51 A N 1.033 123.931 122.820 0.130 0.000 2.520 51 A HA 0.349 4.669 4.320 0.000 0.000 0.235 51 A C -0.005 177.653 177.584 0.123 0.000 1.065 51 A CA 0.420 52.518 52.037 0.102 0.000 0.764 51 A CB 0.262 19.297 19.000 0.059 0.000 1.002 51 A HN 0.450 nan 8.150 nan 0.000 0.502 52 S N 0.143 115.864 115.700 0.034 0.000 2.563 52 S HA 0.543 5.013 4.470 0.000 0.000 0.279 52 S C 0.349 174.888 174.600 -0.101 0.000 1.155 52 S CA 0.073 58.262 58.200 -0.019 0.000 0.928 52 S CB 1.328 64.475 63.200 -0.088 0.000 1.107 52 S HN 0.787 nan 8.310 nan 0.000 0.462 53 T N 3.940 118.473 114.554 -0.034 0.000 3.286 53 T HA 0.197 4.547 4.350 0.000 0.000 0.237 53 T C 1.778 176.463 174.700 -0.026 0.000 0.969 53 T CA 0.180 62.256 62.100 -0.041 0.000 1.298 53 T CB -0.247 68.618 68.868 -0.006 0.000 1.053 53 T HN 0.526 nan 8.240 nan 0.000 0.402 54 R N 0.993 121.512 120.500 0.031 0.000 2.070 54 R HA -0.038 4.302 4.340 0.000 0.000 0.232 54 R C 2.699 179.042 176.300 0.072 0.000 1.138 54 R CA 1.992 58.121 56.100 0.050 0.000 0.936 54 R CB -0.808 29.544 30.300 0.086 0.000 0.839 54 R HN 0.264 nan 8.270 nan 0.000 0.429 55 T N 0.369 115.014 114.554 0.153 0.000 2.720 55 T HA -0.178 4.172 4.350 0.000 0.000 0.268 55 T C 1.780 176.669 174.700 0.316 0.000 1.037 55 T CA 1.477 63.755 62.100 0.297 0.000 1.144 55 T CB -0.165 69.000 68.868 0.495 0.000 0.864 55 T HN 0.268 nan 8.240 nan 0.000 0.444 56 R N 0.321 120.790 120.500 -0.053 0.000 2.075 56 R HA 0.104 4.444 4.340 0.000 0.000 0.226 56 R C 2.373 178.628 176.300 -0.076 0.000 1.114 56 R CA 0.814 56.692 56.100 -0.370 0.000 0.972 56 R CB -0.275 29.245 30.300 -1.299 0.000 0.869 56 R HN 0.340 nan 8.270 nan 0.000 0.437 57 L N 0.573 121.753 121.223 -0.072 0.000 2.005 57 L HA -0.155 4.185 4.340 0.000 0.000 0.207 57 L C 2.738 179.622 176.870 0.024 0.000 1.072 57 L CA 1.594 56.419 54.840 -0.024 0.000 0.744 57 L CB -0.619 41.417 42.059 -0.040 0.000 0.895 57 L HN 0.353 nan 8.230 nan 0.000 0.433 58 S N -0.085 115.622 115.700 0.011 0.000 2.374 58 S HA -0.272 4.198 4.470 0.000 0.000 0.227 58 S C 2.003 176.609 174.600 0.011 0.000 1.037 58 S CA 1.369 59.549 58.200 -0.032 0.000 1.024 58 S CB -0.848 62.298 63.200 -0.089 0.000 0.861 58 S HN 0.255 nan 8.310 nan 0.000 0.456 59 F N 2.433 122.394 119.950 0.019 0.000 2.113 59 F HA 0.101 4.628 4.527 0.000 0.000 0.297 59 F C 2.646 178.448 175.800 0.004 0.000 1.103 59 F CA 1.398 59.422 58.000 0.040 0.000 1.248 59 F CB -0.589 38.486 39.000 0.125 0.000 0.999 59 F HN 0.315 nan 8.300 nan 0.000 0.475 60 E N -1.170 119.166 120.200 0.226 0.000 2.150 60 E HA -0.153 4.197 4.350 0.000 0.000 0.193 60 E C 2.053 178.705 176.600 0.087 0.000 0.985 60 E CA 1.592 58.043 56.400 0.086 0.000 0.814 60 E CB -0.297 29.453 29.700 0.083 0.000 0.752 60 E HN 0.333 nan 8.360 nan 0.000 0.466 61 T N 0.816 115.445 114.554 0.123 0.000 2.708 61 T HA -0.135 4.215 4.350 0.000 0.000 0.266 61 T C 2.156 176.900 174.700 0.072 0.000 1.037 61 T CA 1.380 63.551 62.100 0.119 0.000 1.146 61 T CB -0.201 68.687 68.868 0.034 0.000 0.865 61 T HN 0.069 nan 8.240 nan 0.000 0.435 62 S N 1.797 117.517 115.700 0.034 0.000 2.365 62 S HA -0.134 4.336 4.470 0.000 0.000 0.225 62 S C 2.121 176.745 174.600 0.040 0.000 1.039 62 S CA 1.473 59.689 58.200 0.026 0.000 1.033 62 S CB -0.492 62.716 63.200 0.014 0.000 0.887 62 S HN 0.476 nan 8.310 nan 0.000 0.447 63 M N 0.322 119.928 119.600 0.011 0.000 2.213 63 M HA -0.131 4.349 4.480 0.000 0.000 0.263 63 M C 1.956 178.183 176.300 -0.122 0.000 1.062 63 M CA 1.555 56.808 55.300 -0.079 0.000 1.105 63 M CB -0.627 31.867 32.600 -0.176 0.000 1.385 63 M HN 0.397 nan 8.290 nan 0.000 0.417 64 H N -0.531 118.562 119.070 0.038 0.000 2.403 64 H HA 0.111 4.667 4.556 0.000 0.000 0.298 64 H C 2.005 177.343 175.328 0.017 0.000 1.059 64 H CA 0.588 56.648 56.048 0.020 0.000 1.363 64 H CB 0.209 29.978 29.762 0.011 0.000 1.410 64 H HN 0.133 nan 8.280 nan 0.000 0.528 65 R N 0.599 121.173 120.500 0.123 0.000 2.285 65 R HA 0.002 4.342 4.340 0.000 0.000 0.213 65 R C 0.861 177.199 176.300 0.063 0.000 1.068 65 R CA 0.658 56.806 56.100 0.080 0.000 1.004 65 R CB 0.051 30.387 30.300 0.061 0.000 0.873 65 R HN 0.405 nan 8.270 nan 0.000 0.467 66 L N -0.984 120.272 121.223 0.055 0.000 2.808 66 L HA 0.267 4.607 4.340 0.000 0.000 0.246 66 L C 0.912 177.800 176.870 0.029 0.000 1.153 66 L CA 0.220 55.086 54.840 0.043 0.000 0.956 66 L CB 0.609 42.695 42.059 0.045 0.000 1.270 66 L HN 0.265 nan 8.230 nan 0.000 0.528 67 G N 0.572 109.394 108.800 0.037 0.000 2.157 67 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 67 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 67 G C 0.368 175.275 174.900 0.012 0.000 0.979 67 G CA 0.121 45.234 45.100 0.022 0.000 0.650 67 G HN 0.482 nan 8.290 nan 0.000 0.529 68 A N -0.274 122.549 122.820 0.004 0.000 2.271 68 A HA 0.856 5.176 4.320 0.000 0.000 0.288 68 A C 0.657 178.226 177.584 -0.025 0.000 1.094 68 A CA 0.672 52.702 52.037 -0.013 0.000 0.828 68 A CB 0.934 19.918 19.000 -0.026 0.000 1.091 68 A HN 0.924 nan 8.150 nan 0.000 0.493 69 S N -0.978 114.717 115.700 -0.008 0.000 2.608 69 S HA 0.588 5.058 4.470 0.000 0.000 0.291 69 S C -0.515 174.059 174.600 -0.044 0.000 1.146 69 S CA -0.472 57.737 58.200 0.015 0.000 1.043 69 S CB 1.417 64.647 63.200 0.050 0.000 1.037 69 S HN 0.584 nan 8.310 nan 0.000 0.520 70 V N 2.901 122.804 119.914 -0.018 0.000 2.495 70 V HA 0.676 4.796 4.120 0.000 0.000 0.298 70 V C -0.307 175.789 176.094 0.004 0.000 1.031 70 V CA -0.744 61.532 62.300 -0.040 0.000 0.871 70 V CB 1.409 33.196 31.823 -0.059 0.000 0.988 70 V HN 0.730 nan 8.190 nan 0.000 0.432 71 V N 1.500 121.402 119.914 -0.020 0.000 2.823 71 V HA 1.149 5.269 4.120 0.000 0.000 0.312 71 V C 0.060 176.106 176.094 -0.080 0.000 1.072 71 V CA 0.293 62.583 62.300 -0.018 0.000 0.937 71 V CB 1.362 33.188 31.823 0.005 0.000 1.013 71 V HN 1.271 nan 8.190 nan 0.000 0.430 72 G N 2.546 111.289 108.800 -0.096 0.000 2.393 72 G HA2 0.679 4.639 3.960 0.000 0.000 0.264 72 G HA3 0.679 4.639 3.960 0.000 0.000 0.264 72 G C -1.597 173.195 174.900 -0.180 0.000 1.221 72 G CA -0.007 44.908 45.100 -0.308 0.000 0.912 72 G HN 1.893 nan 8.290 nan 0.000 0.483 73 F N -1.116 118.825 119.950 -0.015 0.000 2.650 73 F HA 0.655 5.182 4.527 0.000 0.000 0.310 73 F C 0.536 176.327 175.800 -0.016 0.000 1.112 73 F CA -0.539 57.434 58.000 -0.044 0.000 0.986 73 F CB 1.494 40.430 39.000 -0.106 0.000 1.285 73 F HN 0.618 nan 8.300 nan 0.000 0.440 74 S N -0.941 114.874 115.700 0.193 0.000 2.575 74 S HA 0.283 4.753 4.470 0.000 0.000 0.215 74 S C -0.451 174.244 174.600 0.159 0.000 0.966 74 S CA 0.309 58.583 58.200 0.123 0.000 0.911 74 S CB -0.294 62.908 63.200 0.003 0.000 0.780 74 S HN 0.738 nan 8.310 nan 0.000 0.514 75 D N 0.945 121.449 120.400 0.174 0.000 2.688 75 D HA 0.201 4.841 4.640 0.000 0.000 0.210 75 D C 0.308 176.566 176.300 -0.069 0.000 1.333 75 D CA -0.237 53.802 54.000 0.065 0.000 0.920 75 D CB 1.554 42.374 40.800 0.033 0.000 1.554 75 D HN 0.026 nan 8.370 nan 0.000 0.579 76 S N 1.709 117.345 115.700 -0.106 0.000 2.723 76 S HA 0.082 4.552 4.470 0.000 0.000 0.231 76 S C 1.671 176.169 174.600 -0.171 0.000 0.967 76 S CA 0.475 58.523 58.200 -0.253 0.000 0.958 76 S CB 0.014 63.221 63.200 0.011 0.000 0.778 76 S HN 0.470 nan 8.310 nan 0.000 0.537 77 A N 2.527 125.279 122.820 -0.113 0.000 1.968 77 A HA 0.065 4.385 4.320 0.000 0.000 0.217 77 A C 1.769 179.298 177.584 -0.092 0.000 1.169 77 A CA 1.116 53.108 52.037 -0.075 0.000 0.638 77 A CB -0.487 18.489 19.000 -0.039 0.000 0.812 77 A HN 0.671 nan 8.150 nan 0.000 0.446 78 N N -0.645 117.980 118.700 -0.126 0.000 2.214 78 N HA 0.095 4.835 4.740 0.000 0.000 0.214 78 N C 0.058 175.482 175.510 -0.144 0.000 1.132 78 N CA 0.425 53.414 53.050 -0.102 0.000 0.856 78 N CB 0.614 39.065 38.487 -0.060 0.000 1.020 78 N HN 0.525 nan 8.380 nan 0.000 0.509 79 T N -2.910 111.497 114.554 -0.244 0.000 2.810 79 T HA 0.231 4.581 4.350 0.000 0.000 0.277 79 T C 1.151 175.766 174.700 -0.142 0.000 0.973 79 T CA -0.603 61.331 62.100 -0.277 0.000 0.949 79 T CB 1.339 69.886 68.868 -0.536 0.000 1.075 79 T HN -0.247 nan 8.240 nan 0.000 0.537 80 S N -0.290 115.351 115.700 -0.099 0.000 2.603 80 S HA 0.134 4.604 4.470 0.000 0.000 0.220 80 S C 1.505 176.082 174.600 -0.038 0.000 0.967 80 S CA -0.250 57.921 58.200 -0.049 0.000 0.920 80 S CB -0.599 62.589 63.200 -0.020 0.000 0.773 80 S HN 0.601 nan 8.310 nan 0.000 0.529 81 L N 0.316 121.512 121.223 -0.045 0.000 2.477 81 L HA 0.285 4.625 4.340 0.000 0.000 0.220 81 L C 1.841 178.708 176.870 -0.006 0.000 1.106 81 L CA 0.613 55.454 54.840 0.002 0.000 0.851 81 L CB -0.254 41.858 42.059 0.089 0.000 0.994 81 L HN 0.344 nan 8.230 nan 0.000 0.462 82 G N -0.665 108.105 108.800 -0.051 0.000 2.510 82 G HA2 -0.042 3.919 3.960 0.000 0.000 0.212 82 G HA3 -0.042 3.919 3.960 0.000 0.000 0.212 82 G C 1.404 176.281 174.900 -0.037 0.000 1.151 82 G CA -0.019 45.053 45.100 -0.047 0.000 0.817 82 G HN 0.116 nan 8.290 nan 0.000 0.534 83 K N -0.021 120.354 120.400 -0.043 0.000 2.355 83 K HA 0.197 4.517 4.320 0.000 0.000 0.198 83 K C 0.875 177.462 176.600 -0.023 0.000 1.039 83 K CA 0.226 56.495 56.287 -0.030 0.000 1.075 83 K CB 0.849 33.329 32.500 -0.033 0.000 0.870 83 K HN 0.215 nan 8.250 nan 0.000 0.540 84 K N -0.287 120.099 120.400 -0.023 0.000 2.520 84 K HA 0.142 4.463 4.320 0.000 0.000 0.206 84 K C 0.380 176.971 176.600 -0.015 0.000 1.122 84 K CA 0.240 56.516 56.287 -0.017 0.000 1.045 84 K CB 1.504 33.994 32.500 -0.017 0.000 0.932 84 K HN 0.138 nan 8.250 nan 0.000 0.571 85 G N 2.672 111.464 108.800 -0.014 0.000 2.305 85 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 85 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 85 G C -0.217 174.675 174.900 -0.014 0.000 1.036 85 G CA 0.495 45.589 45.100 -0.010 0.000 0.887 85 G HN 0.469 nan 8.290 nan 0.000 0.505 86 E N 0.753 120.945 120.200 -0.013 0.000 2.415 86 E HA 0.372 4.722 4.350 0.000 0.000 0.262 86 E C 1.467 178.050 176.600 -0.029 0.000 1.038 86 E CA 0.306 56.693 56.400 -0.022 0.000 0.921 86 E CB 0.364 30.055 29.700 -0.015 0.000 0.950 86 E HN 0.469 nan 8.360 nan 0.000 0.438 87 T N 1.781 116.297 114.554 -0.064 0.000 2.930 87 T HA -0.025 4.325 4.350 0.000 0.000 0.306 87 T C 1.192 175.820 174.700 -0.120 0.000 1.045 87 T CA -0.609 61.430 62.100 -0.102 0.000 1.134 87 T CB 0.828 69.604 68.868 -0.154 0.000 0.961 87 T HN 0.532 nan 8.240 nan 0.000 0.545 88 L N 2.539 123.675 121.223 -0.144 0.000 2.187 88 L HA 0.037 4.377 4.340 0.000 0.000 0.213 88 L C 2.536 179.257 176.870 -0.249 0.000 1.100 88 L CA 2.235 56.962 54.840 -0.187 0.000 0.765 88 L CB -1.358 40.502 42.059 -0.332 0.000 0.904 88 L HN 0.941 nan 8.230 nan 0.000 0.437 89 A N -0.464 122.119 122.820 -0.395 0.000 1.828 89 A HA -0.233 4.087 4.320 0.000 0.000 0.215 89 A C 2.033 179.310 177.584 -0.512 0.000 1.203 89 A CA 1.837 53.413 52.037 -0.768 0.000 0.614 89 A CB -1.124 17.146 19.000 -1.215 0.000 0.844 89 A HN 0.481 nan 8.150 nan 0.000 0.445 90 D N -0.569 119.620 120.400 -0.352 0.000 2.149 90 D HA -0.132 4.508 4.640 0.000 0.000 0.194 90 D C 2.058 178.286 176.300 -0.120 0.000 1.001 90 D CA 1.946 55.829 54.000 -0.195 0.000 0.849 90 D CB -0.707 40.017 40.800 -0.127 0.000 0.939 90 D HN 0.456 nan 8.370 nan 0.000 0.449 91 T N 0.879 115.384 114.554 -0.082 0.000 2.684 91 T HA -0.128 4.222 4.350 0.000 0.000 0.267 91 T C 1.922 176.631 174.700 0.015 0.000 1.036 91 T CA 0.616 62.724 62.100 0.015 0.000 1.148 91 T CB -0.068 68.879 68.868 0.132 0.000 0.863 91 T HN 0.076 nan 8.240 nan 0.000 0.436 92 I N 1.698 122.259 120.570 -0.015 0.000 2.179 92 I HA -0.104 4.066 4.170 0.000 0.000 0.242 92 I C 2.646 178.749 176.117 -0.022 0.000 1.088 92 I CA 1.136 62.438 61.300 0.003 0.000 1.357 92 I CB -1.623 36.389 38.000 0.019 0.000 1.051 92 I HN 0.174 nan 8.210 nan 0.000 0.409 93 S N 0.921 116.598 115.700 -0.038 0.000 2.392 93 S HA -0.164 4.306 4.470 0.000 0.000 0.232 93 S C 2.070 176.613 174.600 -0.096 0.000 1.041 93 S CA 1.860 60.046 58.200 -0.023 0.000 1.026 93 S CB -0.536 62.648 63.200 -0.026 0.000 0.845 93 S HN 0.533 nan 8.310 nan 0.000 0.465 94 V N -0.798 119.023 119.914 -0.155 0.000 2.685 94 V HA 0.187 4.307 4.120 0.000 0.000 0.244 94 V C 1.818 177.530 176.094 -0.637 0.000 1.054 94 V CA 0.665 62.773 62.300 -0.320 0.000 1.076 94 V CB -0.757 30.923 31.823 -0.238 0.000 0.725 94 V HN 0.414 nan 8.190 nan 0.000 0.467 95 I N 2.739 123.083 120.570 -0.378 0.000 2.361 95 I HA -0.183 3.987 4.170 0.000 0.000 0.251 95 I C 2.639 178.620 176.117 -0.225 0.000 1.133 95 I CA 1.986 63.103 61.300 -0.305 0.000 1.413 95 I CB -0.319 37.674 38.000 -0.011 0.000 1.073 95 I HN 0.571 nan 8.210 nan 0.000 0.424 96 S N -0.782 114.825 115.700 -0.155 0.000 2.607 96 S HA -0.080 4.390 4.470 0.000 0.000 0.224 96 S C 1.719 176.284 174.600 -0.059 0.000 0.969 96 S CA 0.863 59.025 58.200 -0.064 0.000 0.927 96 S CB -0.761 62.427 63.200 -0.020 0.000 0.772 96 S HN 0.573 nan 8.310 nan 0.000 0.533 97 T N -2.285 112.182 114.554 -0.146 0.000 3.107 97 T HA 0.239 4.589 4.350 0.000 0.000 0.249 97 T C 0.922 175.711 174.700 0.148 0.000 1.096 97 T CA -0.164 61.913 62.100 -0.038 0.000 1.012 97 T CB -0.375 68.459 68.868 -0.056 0.000 0.977 97 T HN 0.371 nan 8.240 nan 0.000 0.527 98 Y N 1.466 121.782 120.300 0.026 0.000 2.559 98 Y HA 0.468 5.018 4.550 0.000 0.000 0.279 98 Y C 1.251 177.160 175.900 0.016 0.000 1.117 98 Y CA -1.048 57.065 58.100 0.022 0.000 1.263 98 Y CB -0.037 38.438 38.460 0.026 0.000 1.230 98 Y HN 0.312 nan 8.280 nan 0.000 0.528 99 V N -2.743 117.266 119.914 0.159 0.000 3.113 99 V HA 0.515 4.635 4.120 0.000 0.000 0.316 99 V C 0.212 176.336 176.094 0.049 0.000 1.125 99 V CA -0.800 61.554 62.300 0.089 0.000 1.026 99 V CB 2.311 34.172 31.823 0.064 0.000 1.080 99 V HN -0.014 nan 8.190 nan 0.000 0.444 100 D N 1.022 121.442 120.400 0.032 0.000 2.354 100 D HA 0.495 5.135 4.640 0.000 0.000 0.209 100 D C 0.573 176.872 176.300 -0.002 0.000 1.015 100 D CA 1.424 55.434 54.000 0.017 0.000 0.867 100 D CB 1.259 42.073 40.800 0.023 0.000 0.933 100 D HN 1.035 nan 8.370 nan 0.000 0.520 101 A N 0.373 123.190 122.820 -0.006 0.000 2.599 101 A HA 0.584 4.904 4.320 0.000 0.000 0.294 101 A C -1.655 175.904 177.584 -0.042 0.000 1.055 101 A CA -0.643 51.382 52.037 -0.020 0.000 0.683 101 A CB 0.981 19.966 19.000 -0.025 0.000 1.278 101 A HN 0.017 nan 8.150 nan 0.000 0.412 102 I N 1.585 122.123 120.570 -0.053 0.000 2.418 102 I HA 0.440 4.610 4.170 0.000 0.000 0.287 102 I C -0.829 175.196 176.117 -0.153 0.000 1.008 102 I CA -0.995 60.252 61.300 -0.089 0.000 1.104 102 I CB 2.051 40.019 38.000 -0.053 0.000 1.264 102 I HN 0.345 nan 8.210 nan 0.000 0.438 103 V N 7.482 127.249 119.914 -0.246 0.000 2.350 103 V HA 0.484 4.604 4.120 0.000 0.000 0.276 103 V C 0.008 175.874 176.094 -0.380 0.000 1.028 103 V CA -0.419 61.650 62.300 -0.385 0.000 0.860 103 V CB 1.204 32.637 31.823 -0.650 0.000 0.990 103 V HN 0.736 nan 8.190 nan 0.000 0.453 104 M N 4.173 123.571 119.600 -0.338 0.000 2.393 104 M HA 0.742 5.222 4.480 0.000 0.000 0.299 104 M C -0.848 175.239 176.300 -0.354 0.000 1.103 104 M CA -0.726 54.395 55.300 -0.299 0.000 0.910 104 M CB 2.426 35.021 32.600 -0.009 0.000 1.659 104 M HN 0.459 nan 8.290 nan 0.000 0.445 105 R N 1.589 121.824 120.500 -0.442 0.000 2.637 105 R HA 0.585 4.925 4.340 0.000 0.000 0.291 105 R C -1.696 174.678 176.300 0.124 0.000 0.963 105 R CA -0.395 55.584 56.100 -0.200 0.000 0.901 105 R CB 1.329 31.482 30.300 -0.246 0.000 1.160 105 R HN 0.941 nan 8.270 nan 0.000 0.457 106 H N 3.849 122.906 119.070 -0.021 0.000 3.012 106 H HA 0.276 4.832 4.556 0.000 0.000 0.367 106 H C -2.308 173.008 175.328 -0.021 0.000 1.211 106 H CA -1.980 54.044 56.048 -0.040 0.000 1.139 106 H CB 2.913 32.539 29.762 -0.226 0.000 1.838 106 H HN 0.418 nan 8.280 nan 0.000 0.550 107 P HA -0.007 nan 4.420 nan 0.000 0.224 107 P C -0.134 177.215 177.300 0.082 0.000 1.157 107 P CA 0.685 63.765 63.100 -0.034 0.000 0.799 107 P CB 0.657 32.293 31.700 -0.107 0.000 0.809 108 Q N 0.512 120.458 119.800 0.243 0.000 2.293 108 Q HA 0.183 4.523 4.340 0.000 0.000 0.251 108 Q C -0.168 175.888 176.000 0.094 0.000 0.930 108 Q CA 0.127 56.026 55.803 0.160 0.000 0.893 108 Q CB 0.102 28.924 28.738 0.140 0.000 1.215 108 Q HN 0.087 nan 8.270 nan 0.000 0.425 109 E N 0.355 120.587 120.200 0.054 0.000 2.392 109 E HA 0.367 4.717 4.350 0.000 0.000 0.264 109 E C 0.765 177.353 176.600 -0.020 0.000 1.024 109 E CA 1.104 57.520 56.400 0.026 0.000 0.903 109 E CB 0.457 30.178 29.700 0.035 0.000 0.963 109 E HN 0.767 nan 8.360 nan 0.000 0.432 110 G N 1.749 110.523 108.800 -0.043 0.000 2.175 110 G HA2 -0.339 3.621 3.960 0.000 0.000 0.244 110 G HA3 -0.339 3.621 3.960 0.000 0.000 0.244 110 G C 1.099 175.927 174.900 -0.121 0.000 0.982 110 G CA 0.470 45.526 45.100 -0.073 0.000 0.641 110 G HN 0.656 nan 8.290 nan 0.000 0.527 111 A N 0.398 123.117 122.820 -0.168 0.000 1.902 111 A HA 0.365 4.685 4.320 0.000 0.000 0.217 111 A C 2.814 180.252 177.584 -0.243 0.000 1.181 111 A CA 2.875 54.714 52.037 -0.330 0.000 0.623 111 A CB -0.833 17.831 19.000 -0.560 0.000 0.818 111 A HN 1.796 nan 8.150 nan 0.000 0.443 112 A N -0.360 122.364 122.820 -0.160 0.000 1.873 112 A HA -0.093 4.227 4.320 0.000 0.000 0.215 112 A C 2.169 179.667 177.584 -0.144 0.000 1.186 112 A CA 1.959 53.914 52.037 -0.137 0.000 0.616 112 A CB -0.459 18.486 19.000 -0.091 0.000 0.823 112 A HN 0.460 nan 8.150 nan 0.000 0.442 113 R N -0.084 120.345 120.500 -0.118 0.000 2.103 113 R HA -0.122 4.218 4.340 0.000 0.000 0.242 113 R C 1.997 178.223 176.300 -0.125 0.000 1.142 113 R CA 1.913 57.942 56.100 -0.119 0.000 0.960 113 R CB -0.877 29.370 30.300 -0.088 0.000 0.858 113 R HN 0.528 nan 8.270 nan 0.000 0.439 114 L N -0.365 120.800 121.223 -0.097 0.000 2.046 114 L HA -0.100 4.240 4.340 0.000 0.000 0.208 114 L C 2.169 179.062 176.870 0.039 0.000 1.077 114 L CA 1.856 56.681 54.840 -0.026 0.000 0.747 114 L CB -0.517 41.533 42.059 -0.013 0.000 0.896 114 L HN 0.342 nan 8.230 nan 0.000 0.432 115 A N -0.466 122.330 122.820 -0.041 0.000 1.940 115 A HA -0.261 4.059 4.320 0.000 0.000 0.219 115 A C 2.363 179.903 177.584 -0.073 0.000 1.176 115 A CA 2.271 54.302 52.037 -0.011 0.000 0.631 115 A CB -1.332 17.617 19.000 -0.086 0.000 0.814 115 A HN 0.654 nan 8.150 nan 0.000 0.446 116 T N -2.130 112.279 114.554 -0.241 0.000 2.881 116 T HA -0.148 4.202 4.350 0.000 0.000 0.270 116 T C 1.413 175.988 174.700 -0.208 0.000 1.068 116 T CA 1.668 63.520 62.100 -0.414 0.000 1.131 116 T CB -0.382 68.069 68.868 -0.695 0.000 0.871 116 T HN 0.609 nan 8.240 nan 0.000 0.479 117 E N -0.268 119.790 120.200 -0.237 0.000 2.482 117 E HA 0.145 4.495 4.350 0.000 0.000 0.196 117 E C 0.359 176.538 176.600 -0.702 0.000 1.047 117 E CA 0.487 56.615 56.400 -0.453 0.000 0.869 117 E CB -0.035 29.322 29.700 -0.572 0.000 0.836 117 E HN 0.682 nan 8.360 nan 0.000 0.520 118 F N -1.645 118.262 119.950 -0.072 0.000 2.798 118 F HA 0.119 4.646 4.527 0.000 0.000 0.328 118 F C 1.562 177.332 175.800 -0.049 0.000 1.098 118 F CA -0.154 57.812 58.000 -0.058 0.000 1.172 118 F CB 0.864 39.824 39.000 -0.067 0.000 1.072 118 F HN -0.064 nan 8.300 nan 0.000 0.555 119 S N -1.337 114.405 115.700 0.070 0.000 2.539 119 S HA 0.512 4.982 4.470 0.000 0.000 0.221 119 S C 1.503 176.130 174.600 0.044 0.000 0.987 119 S CA 0.252 58.483 58.200 0.051 0.000 0.929 119 S CB -0.138 63.082 63.200 0.034 0.000 0.832 119 S HN 0.488 nan 8.310 nan 0.000 0.492 120 G N 3.890 112.711 108.800 0.034 0.000 2.611 120 G HA2 -0.436 3.524 3.960 0.000 0.000 0.301 120 G HA3 -0.436 3.524 3.960 0.000 0.000 0.301 120 G C 0.391 175.315 174.900 0.039 0.000 1.233 120 G CA 0.388 45.503 45.100 0.026 0.000 0.993 120 G HN 0.824 nan 8.290 nan 0.000 0.553 121 N N 0.756 119.465 118.700 0.015 0.000 2.421 121 N HA 0.179 4.919 4.740 0.000 0.000 0.201 121 N C 0.294 175.796 175.510 -0.013 0.000 1.198 121 N CA 0.830 53.874 53.050 -0.010 0.000 0.838 121 N CB 0.281 38.758 38.487 -0.016 0.000 1.011 121 N HN 0.574 nan 8.380 nan 0.000 0.463 122 V N 2.060 121.994 119.914 0.032 0.000 2.350 122 V HA 0.342 4.462 4.120 0.000 0.000 0.276 122 V C -2.150 174.013 176.094 0.116 0.000 1.028 122 V CA -1.767 60.555 62.300 0.035 0.000 0.860 122 V CB 1.447 33.288 31.823 0.031 0.000 0.990 122 V HN 0.066 nan 8.190 nan 0.000 0.453 123 P HA 0.227 nan 4.420 nan 0.000 0.272 123 P C -0.839 176.585 177.300 0.207 0.000 1.223 123 P CA -0.103 63.099 63.100 0.170 0.000 0.784 123 P CB 0.736 32.434 31.700 -0.003 0.000 0.923 124 V N 3.360 123.468 119.914 0.323 0.000 2.444 124 V HA 0.272 4.392 4.120 0.000 0.000 0.294 124 V C -0.342 175.772 176.094 0.034 0.000 1.022 124 V CA -0.551 61.767 62.300 0.030 0.000 0.850 124 V CB 1.454 33.175 31.823 -0.169 0.000 0.992 124 V HN 0.276 nan 8.190 nan 0.000 0.426 125 L N 4.453 125.667 121.223 -0.015 0.000 2.280 125 L HA 0.474 4.815 4.340 0.000 0.000 0.287 125 L C 0.289 177.148 176.870 -0.017 0.000 1.023 125 L CA -0.160 54.689 54.840 0.014 0.000 0.819 125 L CB 1.003 43.069 42.059 0.011 0.000 1.212 125 L HN 0.531 nan 8.230 nan 0.000 0.420 126 N N 2.326 121.050 118.700 0.041 0.000 2.452 126 N HA 0.258 4.998 4.740 0.000 0.000 0.266 126 N C 0.321 175.892 175.510 0.101 0.000 1.175 126 N CA 0.221 53.289 53.050 0.031 0.000 0.945 126 N CB 1.491 40.010 38.487 0.053 0.000 1.063 126 N HN 0.695 nan 8.380 nan 0.000 0.472 127 A N 2.287 125.113 122.820 0.011 0.000 2.500 127 A HA 0.539 4.859 4.320 0.000 0.000 0.267 127 A C 0.555 178.102 177.584 -0.062 0.000 1.290 127 A CA 0.213 52.314 52.037 0.107 0.000 0.928 127 A CB -0.677 18.307 19.000 -0.027 0.000 1.066 127 A HN 0.901 nan 8.150 nan 0.000 0.516 128 G N 1.049 109.777 108.800 -0.120 0.000 3.326 128 G HA2 0.277 4.237 3.960 0.000 0.000 0.681 128 G HA3 0.277 4.237 3.960 0.000 0.000 0.681 128 G C -1.404 173.450 174.900 -0.077 0.000 1.255 128 G CA -0.286 44.672 45.100 -0.238 0.000 0.976 128 G HN 0.589 nan 8.290 nan 0.000 0.563 129 D N 1.981 122.367 120.400 -0.023 0.000 2.420 129 D HA 0.588 5.229 4.640 0.000 0.000 0.255 129 D C 1.229 177.558 176.300 0.049 0.000 1.185 129 D CA 0.539 54.552 54.000 0.021 0.000 0.904 129 D CB 0.677 41.478 40.800 0.003 0.000 1.102 129 D HN 1.850 nan 8.370 nan 0.000 0.534 130 G N 2.999 111.835 108.800 0.059 0.000 2.634 130 G HA2 -0.369 3.591 3.960 0.000 0.000 0.309 130 G HA3 -0.369 3.591 3.960 0.000 0.000 0.309 130 G C 0.890 175.850 174.900 0.100 0.000 1.265 130 G CA 1.042 46.188 45.100 0.076 0.000 0.998 130 G HN 1.128 nan 8.290 nan 0.000 0.551 131 S N 0.610 116.404 115.700 0.156 0.000 2.575 131 S HA 0.155 4.625 4.470 0.000 0.000 0.215 131 S C 1.486 176.256 174.600 0.284 0.000 0.966 131 S CA 1.103 59.440 58.200 0.228 0.000 0.911 131 S CB 0.258 63.669 63.200 0.352 0.000 0.780 131 S HN 0.800 nan 8.310 nan 0.000 0.514 132 N N 1.796 120.614 118.700 0.197 0.000 2.119 132 N HA 0.030 4.770 4.740 0.000 0.000 0.190 132 N C 0.312 175.978 175.510 0.261 0.000 1.068 132 N CA 1.230 54.401 53.050 0.201 0.000 0.872 132 N CB -0.078 38.455 38.487 0.077 0.000 1.053 132 N HN 0.319 nan 8.380 nan 0.000 0.447 133 Q N -0.936 118.960 119.800 0.161 0.000 2.399 133 Q HA 0.209 4.550 4.340 0.000 0.000 0.276 133 Q C -1.111 175.008 176.000 0.197 0.000 1.098 133 Q CA -0.447 55.462 55.803 0.175 0.000 0.827 133 Q CB 1.798 30.608 28.738 0.120 0.000 1.386 133 Q HN 0.530 nan 8.270 nan 0.000 0.443 134 H N 1.788 120.924 119.070 0.109 0.000 2.825 134 H HA 0.206 4.762 4.556 0.000 0.000 0.226 134 H C -1.957 173.442 175.328 0.119 0.000 1.414 134 H CA -2.104 54.013 56.048 0.114 0.000 1.198 134 H CB 0.510 30.338 29.762 0.111 0.000 2.013 134 H HN 0.299 nan 8.280 nan 0.000 0.530 135 P HA -0.231 nan 4.420 nan 0.000 0.217 135 P C 1.526 178.907 177.300 0.134 0.000 1.162 135 P CA 2.573 65.776 63.100 0.171 0.000 0.901 135 P CB -0.168 31.631 31.700 0.164 0.000 0.793 136 T N -3.819 110.839 114.554 0.173 0.000 3.113 136 T HA -0.106 4.244 4.350 0.000 0.000 0.263 136 T C 1.974 176.646 174.700 -0.046 0.000 1.143 136 T CA 0.982 63.134 62.100 0.086 0.000 1.090 136 T CB -0.523 68.423 68.868 0.130 0.000 0.922 136 T HN 0.041 nan 8.240 nan 0.000 0.521 137 Q N 1.136 120.816 119.800 -0.199 0.000 2.137 137 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 137 Q C 2.327 178.278 176.000 -0.082 0.000 0.960 137 Q CA 1.639 57.249 55.803 -0.321 0.000 0.847 137 Q CB -0.806 27.405 28.738 -0.879 0.000 0.915 137 Q HN 0.470 nan 8.270 nan 0.000 0.448 138 T N 0.876 115.414 114.554 -0.027 0.000 2.788 138 T HA -0.081 4.269 4.350 0.000 0.000 0.268 138 T C 1.518 176.259 174.700 0.068 0.000 1.044 138 T CA 1.298 63.419 62.100 0.036 0.000 1.139 138 T CB -0.163 68.743 68.868 0.062 0.000 0.867 138 T HN 0.240 nan 8.240 nan 0.000 0.454 139 L N 0.743 122.007 121.223 0.069 0.000 2.072 139 L HA -0.032 4.308 4.340 0.000 0.000 0.205 139 L C 2.433 179.379 176.870 0.128 0.000 1.079 139 L CA 0.961 55.861 54.840 0.101 0.000 0.752 139 L CB -0.715 41.394 42.059 0.084 0.000 0.906 139 L HN 0.323 nan 8.230 nan 0.000 0.436 140 L N -2.562 118.706 121.223 0.075 0.000 2.109 140 L HA -0.038 4.302 4.340 0.000 0.000 0.207 140 L C 1.865 178.852 176.870 0.195 0.000 1.086 140 L CA 1.492 56.397 54.840 0.108 0.000 0.760 140 L CB -1.001 41.065 42.059 0.013 0.000 0.910 140 L HN 0.010 nan 8.230 nan 0.000 0.437 141 D N 1.061 121.554 120.400 0.156 0.000 2.103 141 D HA -0.205 4.435 4.640 0.000 0.000 0.190 141 D C 2.367 178.763 176.300 0.161 0.000 0.997 141 D CA 2.074 56.186 54.000 0.188 0.000 0.833 141 D CB -0.513 40.375 40.800 0.146 0.000 0.961 141 D HN 0.388 nan 8.370 nan 0.000 0.447 142 L N -0.332 120.963 121.223 0.120 0.000 2.043 142 L HA -0.195 4.145 4.340 0.000 0.000 0.212 142 L C 2.440 179.373 176.870 0.105 0.000 1.075 142 L CA 0.923 55.805 54.840 0.069 0.000 0.752 142 L CB -0.407 41.693 42.059 0.067 0.000 0.891 142 L HN 0.009 nan 8.230 nan 0.000 0.432 143 F N 0.360 120.343 119.950 0.055 0.000 2.216 143 F HA -0.225 4.302 4.527 0.000 0.000 0.300 143 F C 2.397 178.253 175.800 0.093 0.000 1.085 143 F CA 1.830 59.876 58.000 0.076 0.000 1.326 143 F CB -0.086 38.982 39.000 0.113 0.000 1.027 143 F HN -0.066 nan 8.300 nan 0.000 0.497 144 T N 1.049 115.810 114.554 0.344 0.000 2.896 144 T HA -0.033 4.317 4.350 0.000 0.000 0.263 144 T C 2.072 176.845 174.700 0.121 0.000 1.050 144 T CA 1.447 63.736 62.100 0.315 0.000 1.140 144 T CB -0.231 68.858 68.868 0.369 0.000 0.877 144 T HN 0.220 nan 8.240 nan 0.000 0.457 145 I N 1.333 121.941 120.570 0.063 0.000 2.179 145 I HA -0.206 3.964 4.170 0.000 0.000 0.242 145 I C 2.787 178.842 176.117 -0.104 0.000 1.088 145 I CA 1.292 62.574 61.300 -0.030 0.000 1.357 145 I CB -0.509 37.461 38.000 -0.050 0.000 1.051 145 I HN 0.222 nan 8.210 nan 0.000 0.409 146 Q N 2.199 121.920 119.800 -0.132 0.000 2.077 146 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 146 Q C 1.899 177.772 176.000 -0.211 0.000 0.989 146 Q CA 2.504 58.189 55.803 -0.196 0.000 0.853 146 Q CB -0.377 28.204 28.738 -0.262 0.000 0.907 146 Q HN 0.705 nan 8.270 nan 0.000 0.418 147 E N -1.255 118.811 120.200 -0.223 0.000 2.482 147 E HA -0.063 4.287 4.350 0.000 0.000 0.196 147 E C 0.907 177.418 176.600 -0.148 0.000 1.047 147 E CA 1.266 57.556 56.400 -0.184 0.000 0.869 147 E CB -0.028 29.605 29.700 -0.112 0.000 0.836 147 E HN 0.475 nan 8.360 nan 0.000 0.520 148 T N -3.529 110.913 114.554 -0.187 0.000 3.004 148 T HA 0.168 4.518 4.350 0.000 0.000 0.266 148 T C 1.299 175.870 174.700 -0.216 0.000 0.986 148 T CA -0.474 61.456 62.100 -0.283 0.000 0.902 148 T CB 0.551 69.137 68.868 -0.470 0.000 1.118 148 T HN 0.005 nan 8.240 nan 0.000 0.522 149 Q N 0.610 120.313 119.800 -0.161 0.000 2.126 149 Q HA 0.330 4.670 4.340 0.000 0.000 0.233 149 Q C 1.399 177.332 176.000 -0.112 0.000 0.788 149 Q CA 0.528 56.254 55.803 -0.128 0.000 0.968 149 Q CB 0.940 29.609 28.738 -0.115 0.000 1.163 149 Q HN 0.655 nan 8.270 nan 0.000 0.471 150 G N 3.094 111.820 108.800 -0.122 0.000 2.249 150 G HA2 -0.334 3.626 3.960 0.000 0.000 0.273 150 G HA3 -0.334 3.626 3.960 0.000 0.000 0.273 150 G C 0.109 174.951 174.900 -0.096 0.000 1.036 150 G CA 1.077 46.113 45.100 -0.107 0.000 0.824 150 G HN 0.455 nan 8.290 nan 0.000 0.504 151 R N -3.035 117.396 120.500 -0.116 0.000 3.012 151 R HA 0.518 4.859 4.340 0.000 0.000 0.287 151 R C -0.345 175.849 176.300 -0.178 0.000 0.990 151 R CA -0.920 55.112 56.100 -0.113 0.000 0.839 151 R CB 0.038 30.293 30.300 -0.076 0.000 1.317 151 R HN 0.233 nan 8.270 nan 0.000 0.518 152 L N -0.580 120.503 121.223 -0.234 0.000 3.086 152 L HA 0.411 4.751 4.340 0.000 0.000 0.274 152 L C -0.547 176.119 176.870 -0.339 0.000 1.184 152 L CA -0.246 54.318 54.840 -0.459 0.000 1.002 152 L CB 0.704 42.152 42.059 -1.018 0.000 1.383 152 L HN 0.523 nan 8.230 nan 0.000 0.582 153 D N 0.866 121.200 120.400 -0.110 0.000 2.198 153 D HA 0.244 4.884 4.640 0.000 0.000 0.247 153 D C -0.069 176.199 176.300 -0.053 0.000 1.010 153 D CA -0.334 53.667 54.000 0.001 0.000 0.880 153 D CB 1.315 42.166 40.800 0.085 0.000 1.209 153 D HN -0.011 nan 8.370 nan 0.000 0.451 154 N N 0.950 119.610 118.700 -0.065 0.000 2.756 154 N HA -0.183 4.557 4.740 0.000 0.000 0.248 154 N C -0.777 174.660 175.510 -0.121 0.000 1.062 154 N CA 0.528 53.520 53.050 -0.096 0.000 0.696 154 N CB -1.135 37.326 38.487 -0.043 0.000 0.946 154 N HN 0.424 nan 8.380 nan 0.000 0.548 155 L N 0.399 121.510 121.223 -0.186 0.000 2.334 155 L HA 0.382 4.722 4.340 0.000 0.000 0.272 155 L C 0.774 177.485 176.870 -0.265 0.000 1.020 155 L CA -0.711 54.038 54.840 -0.151 0.000 0.812 155 L CB 1.303 43.269 42.059 -0.154 0.000 1.264 155 L HN 0.106 nan 8.230 nan 0.000 0.439 156 H N 2.165 121.172 119.070 -0.106 0.000 2.641 156 H HA 0.346 4.902 4.556 0.000 0.000 0.295 156 H C -1.024 174.300 175.328 -0.007 0.000 1.070 156 H CA -0.408 55.625 56.048 -0.025 0.000 1.257 156 H CB 1.414 31.229 29.762 0.088 0.000 1.393 156 H HN 0.169 nan 8.280 nan 0.000 0.464 157 V N 2.828 122.727 119.914 -0.025 0.000 2.409 157 V HA 0.463 4.583 4.120 0.000 0.000 0.291 157 V C 0.223 176.422 176.094 0.175 0.000 1.020 157 V CA -0.829 61.468 62.300 -0.006 0.000 0.848 157 V CB 1.390 33.094 31.823 -0.197 0.000 0.990 157 V HN 0.823 nan 8.190 nan 0.000 0.430 158 A N 6.319 129.267 122.820 0.213 0.000 2.317 158 A HA 0.944 5.264 4.320 0.000 0.000 0.327 158 A C -0.527 177.212 177.584 0.258 0.000 1.178 158 A CA -0.602 51.586 52.037 0.252 0.000 0.817 158 A CB 1.046 20.109 19.000 0.105 0.000 1.189 158 A HN 0.821 nan 8.150 nan 0.000 0.489 159 M N 2.584 122.374 119.600 0.318 0.000 2.253 159 M HA 0.473 4.953 4.480 0.000 0.000 0.314 159 M C -1.230 175.191 176.300 0.203 0.000 1.019 159 M CA -0.504 54.988 55.300 0.320 0.000 0.932 159 M CB 2.123 34.959 32.600 0.394 0.000 1.606 159 M HN 0.382 nan 8.290 nan 0.000 0.430 160 V N 2.090 122.073 119.914 0.115 0.000 2.680 160 V HA 0.995 5.115 4.120 0.000 0.000 0.309 160 V C 0.424 176.530 176.094 0.021 0.000 1.052 160 V CA -0.083 62.206 62.300 -0.018 0.000 0.908 160 V CB 1.249 33.039 31.823 -0.055 0.000 1.001 160 V HN 1.129 nan 8.190 nan 0.000 0.431 161 G N 3.750 112.569 108.800 0.033 0.000 2.545 161 G HA2 -0.115 3.845 3.960 0.000 0.000 0.211 161 G HA3 -0.115 3.845 3.960 0.000 0.000 0.211 161 G C -0.770 174.203 174.900 0.123 0.000 1.167 161 G CA 0.068 45.252 45.100 0.140 0.000 1.151 161 G HN 0.855 nan 8.290 nan 0.000 0.581 162 D N 1.763 122.219 120.400 0.093 0.000 2.468 162 D HA 0.521 5.162 4.640 0.000 0.000 0.218 162 D C 1.695 178.009 176.300 0.023 0.000 1.155 162 D CA -0.306 53.746 54.000 0.087 0.000 0.924 162 D CB 0.080 40.950 40.800 0.116 0.000 1.029 162 D HN 0.407 nan 8.370 nan 0.000 0.515 163 L N 2.969 124.178 121.223 -0.024 0.000 2.307 163 L HA 0.077 4.417 4.340 0.000 0.000 0.211 163 L C 2.375 179.203 176.870 -0.069 0.000 1.099 163 L CA 0.183 54.959 54.840 -0.107 0.000 0.816 163 L CB -0.165 41.770 42.059 -0.206 0.000 0.952 163 L HN 0.314 nan 8.230 nan 0.000 0.455 164 K N 0.697 121.044 120.400 -0.088 0.000 2.026 164 K HA -0.186 4.134 4.320 0.000 0.000 0.208 164 K C 1.606 178.097 176.600 -0.182 0.000 1.048 164 K CA 1.761 57.928 56.287 -0.199 0.000 0.929 164 K CB -0.110 32.148 32.500 -0.404 0.000 0.713 164 K HN 0.190 nan 8.250 nan 0.000 0.439 165 Y N 0.022 120.362 120.300 0.067 0.000 2.457 165 Y HA 0.263 4.814 4.550 0.000 0.000 0.263 165 Y C 0.888 176.763 175.900 -0.041 0.000 1.164 165 Y CA -0.030 58.108 58.100 0.065 0.000 1.274 165 Y CB 0.675 39.151 38.460 0.026 0.000 1.097 165 Y HN 0.071 nan 8.280 nan 0.000 0.523 166 G N 1.473 110.196 108.800 -0.128 0.000 2.621 166 G HA2 0.141 4.101 3.960 0.000 0.000 0.306 166 G HA3 0.141 4.101 3.960 0.000 0.000 0.306 166 G C 1.040 175.555 174.900 -0.641 0.000 0.893 166 G CA -0.591 44.350 45.100 -0.266 0.000 1.486 166 G HN 0.519 nan 8.290 nan 0.000 0.477 167 R N 1.057 121.407 120.500 -0.251 0.000 2.200 167 R HA -0.144 4.196 4.340 0.000 0.000 0.234 167 R C 2.010 178.311 176.300 0.003 0.000 1.127 167 R CA 1.818 57.868 56.100 -0.084 0.000 0.989 167 R CB -0.875 29.485 30.300 0.100 0.000 0.869 167 R HN 0.452 nan 8.270 nan 0.000 0.459 168 T N -0.083 114.493 114.554 0.038 0.000 2.777 168 T HA -0.096 4.254 4.350 0.000 0.000 0.266 168 T C 2.102 176.818 174.700 0.028 0.000 1.040 168 T CA 1.296 63.471 62.100 0.124 0.000 1.141 168 T CB -0.527 68.464 68.868 0.205 0.000 0.868 168 T HN 0.274 nan 8.240 nan 0.000 0.444 169 V N -0.726 119.143 119.914 -0.075 0.000 3.129 169 V HA 0.103 4.224 4.120 0.000 0.000 0.259 169 V C 2.170 178.224 176.094 -0.066 0.000 1.116 169 V CA 0.823 63.059 62.300 -0.107 0.000 1.127 169 V CB -1.344 30.425 31.823 -0.090 0.000 0.742 169 V HN 0.583 nan 8.190 nan 0.000 0.474 170 H N 1.261 120.307 119.070 -0.040 0.000 2.326 170 H HA -0.058 4.498 4.556 0.000 0.000 0.301 170 H C 2.609 177.943 175.328 0.010 0.000 1.081 170 H CA 1.553 57.581 56.048 -0.034 0.000 1.334 170 H CB -0.019 29.773 29.762 0.050 0.000 1.385 170 H HN 0.486 nan 8.280 nan 0.000 0.504 171 S N 0.786 116.585 115.700 0.165 0.000 2.368 171 S HA -0.110 4.360 4.470 0.000 0.000 0.224 171 S C 2.072 176.714 174.600 0.071 0.000 1.029 171 S CA 0.770 59.043 58.200 0.120 0.000 0.988 171 S CB -0.182 63.097 63.200 0.132 0.000 0.838 171 S HN 0.156 nan 8.310 nan 0.000 0.462 172 L N 1.885 123.120 121.223 0.020 0.000 2.109 172 L HA -0.018 4.323 4.340 0.000 0.000 0.207 172 L C 2.180 179.070 176.870 0.034 0.000 1.086 172 L CA 1.682 56.512 54.840 -0.016 0.000 0.760 172 L CB -1.208 40.747 42.059 -0.174 0.000 0.910 172 L HN 0.201 nan 8.230 nan 0.000 0.437 173 T N -1.005 113.549 114.554 0.000 0.000 2.777 173 T HA -0.197 4.153 4.350 0.000 0.000 0.266 173 T C 1.809 176.498 174.700 -0.018 0.000 1.040 173 T CA 1.589 63.655 62.100 -0.056 0.000 1.141 173 T CB -0.168 68.562 68.868 -0.230 0.000 0.868 173 T HN 0.433 nan 8.240 nan 0.000 0.444 174 Q N 0.432 120.240 119.800 0.014 0.000 2.170 174 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 174 Q C 2.610 178.671 176.000 0.102 0.000 0.976 174 Q CA 1.277 57.108 55.803 0.047 0.000 0.858 174 Q CB -0.230 28.545 28.738 0.061 0.000 0.907 174 Q HN 0.562 nan 8.270 nan 0.000 0.433 175 A N 0.373 123.271 122.820 0.131 0.000 1.930 175 A HA -0.060 4.260 4.320 0.000 0.000 0.215 175 A C 1.945 179.715 177.584 0.310 0.000 1.176 175 A CA 0.700 52.855 52.037 0.197 0.000 0.632 175 A CB -0.366 18.737 19.000 0.171 0.000 0.819 175 A HN 0.270 nan 8.150 nan 0.000 0.445 176 L N -0.739 120.648 121.223 0.273 0.000 2.217 176 L HA -0.087 4.253 4.340 0.000 0.000 0.211 176 L C 2.781 179.900 176.870 0.415 0.000 1.107 176 L CA 0.768 55.804 54.840 0.327 0.000 0.783 176 L CB -0.310 41.957 42.059 0.347 0.000 0.919 176 L HN 0.424 nan 8.230 nan 0.000 0.442 177 A N -0.383 122.643 122.820 0.344 0.000 2.209 177 A HA -0.110 4.210 4.320 0.000 0.000 0.212 177 A C 2.041 179.738 177.584 0.189 0.000 1.158 177 A CA 0.907 53.101 52.037 0.261 0.000 0.742 177 A CB -0.236 18.840 19.000 0.125 0.000 0.790 177 A HN 0.311 nan 8.150 nan 0.000 0.472 178 K N -1.480 119.047 120.400 0.211 0.000 2.393 178 K HA 0.233 4.553 4.320 0.000 0.000 0.193 178 K C -0.515 176.018 176.600 -0.111 0.000 1.026 178 K CA 0.022 56.332 56.287 0.039 0.000 1.064 178 K CB 0.155 32.646 32.500 -0.014 0.000 0.833 178 K HN 0.506 nan 8.250 nan 0.000 0.521 179 F N 0.623 120.603 119.950 0.050 0.000 2.544 179 F HA 0.243 4.770 4.527 0.000 0.000 0.378 179 F C 0.497 176.310 175.800 0.022 0.000 1.112 179 F CA -1.092 56.925 58.000 0.028 0.000 1.115 179 F CB 0.752 39.761 39.000 0.016 0.000 1.436 179 F HN -0.210 nan 8.300 nan 0.000 0.496 180 D N -0.276 120.254 120.400 0.216 0.000 2.217 180 D HA 0.324 4.964 4.640 0.000 0.000 0.243 180 D C 0.574 176.902 176.300 0.047 0.000 1.054 180 D CA 0.367 54.425 54.000 0.097 0.000 0.838 180 D CB 1.575 42.413 40.800 0.064 0.000 1.162 180 D HN 0.772 nan 8.370 nan 0.000 0.472 181 G N 2.685 111.497 108.800 0.020 0.000 2.233 181 G HA2 -0.288 3.672 3.960 0.000 0.000 0.270 181 G HA3 -0.288 3.672 3.960 0.000 0.000 0.270 181 G C 0.350 175.176 174.900 -0.123 0.000 1.011 181 G CA -0.146 44.931 45.100 -0.038 0.000 0.762 181 G HN 0.498 nan 8.290 nan 0.000 0.511 182 N N 0.081 118.705 118.700 -0.127 0.000 2.492 182 N HA 0.296 5.037 4.740 0.000 0.000 0.262 182 N C 0.551 175.792 175.510 -0.448 0.000 1.202 182 N CA 0.188 53.043 53.050 -0.325 0.000 0.926 182 N CB 0.859 39.142 38.487 -0.340 0.000 1.078 182 N HN 0.666 nan 8.380 nan 0.000 0.454 183 R N 1.907 122.020 120.500 -0.644 0.000 2.589 183 R HA 0.450 4.790 4.340 0.000 0.000 0.293 183 R C -1.200 174.606 176.300 -0.824 0.000 0.963 183 R CA -0.439 55.307 56.100 -0.590 0.000 0.905 183 R CB 0.728 30.691 30.300 -0.562 0.000 1.144 183 R HN 0.301 nan 8.270 nan 0.000 0.459 184 F N 2.595 122.246 119.950 -0.499 0.000 2.522 184 F HA 0.447 4.974 4.527 0.000 0.000 0.324 184 F C -0.882 174.402 175.800 -0.860 0.000 1.077 184 F CA -0.672 56.969 58.000 -0.599 0.000 0.944 184 F CB 1.659 40.260 39.000 -0.665 0.000 1.175 184 F HN 0.394 nan 8.300 nan 0.000 0.468 185 Y N 2.244 122.448 120.300 -0.160 0.000 2.332 185 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 185 Y C -1.146 174.749 175.900 -0.009 0.000 0.978 185 Y CA -1.014 57.057 58.100 -0.047 0.000 1.205 185 Y CB 0.891 39.346 38.460 -0.008 0.000 1.131 185 Y HN 0.293 nan 8.280 nan 0.000 0.462 186 F N 4.569 124.725 119.950 0.344 0.000 2.361 186 F HA 0.517 5.044 4.527 0.000 0.000 0.364 186 F C -0.145 175.729 175.800 0.123 0.000 1.120 186 F CA -1.695 56.410 58.000 0.175 0.000 1.102 186 F CB 0.640 39.692 39.000 0.087 0.000 1.183 186 F HN 0.281 nan 8.300 nan 0.000 0.476 187 I N 3.698 124.377 120.570 0.182 0.000 2.382 187 I HA 0.750 4.920 4.170 0.000 0.000 0.285 187 I C -0.278 175.672 176.117 -0.279 0.000 1.007 187 I CA -0.401 60.835 61.300 -0.106 0.000 1.142 187 I CB 1.113 38.914 38.000 -0.332 0.000 1.289 187 I HN 0.684 nan 8.210 nan 0.000 0.453 188 A N 6.599 129.381 122.820 -0.063 0.000 2.597 188 A HA 0.771 5.091 4.320 0.000 0.000 0.292 188 A C -3.022 174.750 177.584 0.314 0.000 1.057 188 A CA -1.187 50.946 52.037 0.160 0.000 0.674 188 A CB 1.065 20.120 19.000 0.093 0.000 1.278 188 A HN 0.368 nan 8.150 nan 0.000 0.416 189 P HA 0.202 nan 4.420 nan 0.000 0.268 189 P C -0.042 177.342 177.300 0.141 0.000 1.204 189 P CA 0.097 63.330 63.100 0.222 0.000 0.768 189 P CB 0.525 32.323 31.700 0.162 0.000 0.842 190 D N 2.535 123.004 120.400 0.115 0.000 2.170 190 D HA -0.239 4.401 4.640 0.000 0.000 0.193 190 D C 1.824 178.160 176.300 0.059 0.000 1.004 190 D CA 2.211 56.259 54.000 0.080 0.000 0.860 190 D CB -0.599 40.242 40.800 0.069 0.000 0.931 190 D HN 0.446 nan 8.370 nan 0.000 0.448 191 A N -0.197 122.664 122.820 0.069 0.000 2.067 191 A HA -0.011 4.309 4.320 0.000 0.000 0.219 191 A C 1.839 179.459 177.584 0.060 0.000 1.158 191 A CA 0.606 52.683 52.037 0.066 0.000 0.661 191 A CB -0.194 18.858 19.000 0.085 0.000 0.801 191 A HN 0.264 nan 8.150 nan 0.000 0.452 192 L N -0.098 121.163 121.223 0.063 0.000 3.062 192 L HA 0.335 4.675 4.340 0.000 0.000 0.255 192 L C 0.741 177.597 176.870 -0.023 0.000 1.274 192 L CA -0.544 54.321 54.840 0.042 0.000 1.047 192 L CB 0.007 42.133 42.059 0.112 0.000 1.402 192 L HN 0.310 nan 8.230 nan 0.000 0.550 193 A N 0.799 123.592 122.820 -0.046 0.000 2.540 193 A HA 0.123 4.443 4.320 0.000 0.000 0.239 193 A C 0.390 177.850 177.584 -0.207 0.000 1.061 193 A CA -0.307 51.674 52.037 -0.093 0.000 0.758 193 A CB 0.086 19.043 19.000 -0.071 0.000 0.991 193 A HN 0.376 nan 8.150 nan 0.000 0.502 194 M N 4.226 123.640 119.600 -0.311 0.000 2.336 194 M HA 0.129 4.609 4.480 0.000 0.000 0.371 194 M C -2.131 173.860 176.300 -0.514 0.000 1.542 194 M CA -1.050 53.943 55.300 -0.511 0.000 0.959 194 M CB -0.467 31.548 32.600 -0.975 0.000 2.033 194 M HN 0.370 nan 8.290 nan 0.000 0.472 195 P HA -0.061 nan 4.420 nan 0.000 0.264 195 P C -0.058 176.874 177.300 -0.613 0.000 1.179 195 P CA 0.091 62.823 63.100 -0.613 0.000 0.763 195 P CB 0.509 31.626 31.700 -0.971 0.000 0.806 196 Q N 3.327 122.899 119.800 -0.380 0.000 2.112 196 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 196 Q C 1.820 177.669 176.000 -0.253 0.000 0.987 196 Q CA 2.135 57.784 55.803 -0.257 0.000 0.858 196 Q CB -1.094 27.576 28.738 -0.113 0.000 0.905 196 Q HN 0.649 nan 8.270 nan 0.000 0.420 197 Y N -1.487 118.702 120.300 -0.186 0.000 2.207 197 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 197 Y C 1.757 177.541 175.900 -0.194 0.000 1.156 197 Y CA 0.975 58.975 58.100 -0.166 0.000 1.182 197 Y CB -0.679 37.686 38.460 -0.158 0.000 0.979 197 Y HN 0.062 nan 8.280 nan 0.000 0.521 198 I N 0.782 120.975 120.570 -0.628 0.000 2.252 198 I HA -0.233 3.937 4.170 0.000 0.000 0.245 198 I C 2.437 178.316 176.117 -0.396 0.000 1.102 198 I CA 1.309 62.336 61.300 -0.456 0.000 1.385 198 I CB -0.906 36.706 38.000 -0.647 0.000 1.064 198 I HN 0.401 nan 8.210 nan 0.000 0.414 199 L N 0.130 121.064 121.223 -0.481 0.000 2.027 199 L HA -0.208 4.132 4.340 0.000 0.000 0.206 199 L C 2.233 179.006 176.870 -0.161 0.000 1.074 199 L CA 1.281 55.814 54.840 -0.512 0.000 0.745 199 L CB -0.803 40.905 42.059 -0.585 0.000 0.898 199 L HN 0.156 nan 8.230 nan 0.000 0.433 200 D N -0.072 120.278 120.400 -0.084 0.000 2.133 200 D HA -0.250 4.390 4.640 0.000 0.000 0.195 200 D C 2.110 178.421 176.300 0.019 0.000 0.997 200 D CA 1.314 55.320 54.000 0.009 0.000 0.840 200 D CB -0.156 40.651 40.800 0.012 0.000 0.947 200 D HN 0.196 nan 8.370 nan 0.000 0.452 201 M N 0.094 119.686 119.600 -0.014 0.000 2.132 201 M HA -0.103 4.377 4.480 0.000 0.000 0.263 201 M C 1.972 178.281 176.300 0.014 0.000 1.065 201 M CA 1.065 56.367 55.300 0.003 0.000 1.122 201 M CB -0.456 32.144 32.600 -0.000 0.000 1.365 201 M HN 0.034 nan 8.290 nan 0.000 0.411 202 L N 0.500 121.712 121.223 -0.018 0.000 1.970 202 L HA -0.289 4.051 4.340 0.000 0.000 0.212 202 L C 2.258 179.227 176.870 0.165 0.000 1.071 202 L CA 1.718 56.592 54.840 0.057 0.000 0.751 202 L CB -1.092 40.964 42.059 -0.005 0.000 0.889 202 L HN 0.263 nan 8.230 nan 0.000 0.432 203 D N -0.120 120.415 120.400 0.226 0.000 2.127 203 D HA -0.297 4.343 4.640 0.000 0.000 0.190 203 D C 1.940 178.307 176.300 0.110 0.000 1.000 203 D CA 1.814 55.936 54.000 0.205 0.000 0.839 203 D CB -0.321 40.605 40.800 0.211 0.000 0.955 203 D HN 0.414 nan 8.370 nan 0.000 0.446 204 E N 0.843 121.091 120.200 0.081 0.000 2.147 204 E HA -0.246 4.104 4.350 0.000 0.000 0.199 204 E C 1.163 177.793 176.600 0.050 0.000 1.005 204 E CA 1.322 57.754 56.400 0.053 0.000 0.810 204 E CB 0.023 29.746 29.700 0.038 0.000 0.736 204 E HN 0.210 nan 8.360 nan 0.000 0.460 205 K N -0.542 119.895 120.400 0.061 0.000 2.458 205 K HA 0.101 4.421 4.320 0.000 0.000 0.194 205 K C 0.637 177.276 176.600 0.065 0.000 1.024 205 K CA 0.400 56.721 56.287 0.057 0.000 1.108 205 K CB 0.453 32.990 32.500 0.062 0.000 0.846 205 K HN 0.320 nan 8.250 nan 0.000 0.518 206 G N 2.586 111.428 108.800 0.071 0.000 2.338 206 G HA2 -0.258 3.702 3.960 0.000 0.000 0.296 206 G HA3 -0.258 3.702 3.960 0.000 0.000 0.296 206 G C -0.057 174.887 174.900 0.074 0.000 1.040 206 G CA 0.071 45.208 45.100 0.061 0.000 1.004 206 G HN 0.295 nan 8.290 nan 0.000 0.509 207 I N 0.420 121.068 120.570 0.129 0.000 2.359 207 I HA 0.540 4.711 4.170 0.000 0.000 0.294 207 I C 0.945 177.170 176.117 0.181 0.000 0.987 207 I CA -0.805 60.592 61.300 0.160 0.000 1.225 207 I CB 1.819 39.963 38.000 0.240 0.000 1.366 207 I HN 0.308 nan 8.210 nan 0.000 0.466 208 A N 8.666 131.531 122.820 0.075 0.000 2.444 208 A HA 0.325 4.645 4.320 0.000 0.000 0.273 208 A C -0.593 177.022 177.584 0.053 0.000 1.136 208 A CA -0.199 51.823 52.037 -0.026 0.000 0.799 208 A CB -0.005 18.936 19.000 -0.098 0.000 1.081 208 A HN 0.832 nan 8.150 nan 0.000 0.509 209 W N 1.600 122.844 121.300 -0.093 0.000 3.033 209 W HA 0.723 5.383 4.660 0.000 0.000 0.336 209 W C -0.902 175.521 176.519 -0.160 0.000 1.173 209 W CA -0.499 56.733 57.345 -0.188 0.000 1.185 209 W CB 1.117 30.477 29.460 -0.166 0.000 1.425 209 W HN 0.985 nan 8.180 nan 0.000 0.536 210 S N 1.547 117.282 115.700 0.059 0.000 2.550 210 S HA 0.679 5.149 4.470 0.000 0.000 0.270 210 S C -1.167 173.531 174.600 0.164 0.000 1.145 210 S CA -1.013 57.178 58.200 -0.015 0.000 0.852 210 S CB 2.034 65.198 63.200 -0.060 0.000 1.119 210 S HN 0.532 nan 8.310 nan 0.000 0.465 211 L N 2.705 123.948 121.223 0.033 0.000 2.399 211 L HA 0.624 4.964 4.340 0.000 0.000 0.266 211 L C -0.017 176.640 176.870 -0.355 0.000 1.114 211 L CA -0.532 54.348 54.840 0.066 0.000 0.804 211 L CB 0.649 42.793 42.059 0.141 0.000 1.146 211 L HN 0.714 nan 8.230 nan 0.000 0.451 212 H N 0.344 119.510 119.070 0.160 0.000 3.046 212 H HA 0.189 4.745 4.556 0.000 0.000 0.361 212 H C -0.460 174.927 175.328 0.098 0.000 1.235 212 H CA -0.608 55.508 56.048 0.113 0.000 1.146 212 H CB 2.218 32.037 29.762 0.095 0.000 1.859 212 H HN 0.456 nan 8.280 nan 0.000 0.548 213 S N 0.630 116.474 115.700 0.240 0.000 2.540 213 S HA 0.100 4.571 4.470 0.000 0.000 0.218 213 S C 0.468 175.294 174.600 0.378 0.000 0.977 213 S CA 0.170 58.535 58.200 0.275 0.000 0.918 213 S CB 0.270 63.598 63.200 0.214 0.000 0.806 213 S HN 0.663 nan 8.310 nan 0.000 0.496 214 S N -0.573 115.274 115.700 0.244 0.000 2.615 214 S HA 0.530 5.000 4.470 0.000 0.000 0.269 214 S C 0.209 174.855 174.600 0.076 0.000 1.161 214 S CA -0.813 57.531 58.200 0.241 0.000 0.817 214 S CB 0.343 63.659 63.200 0.194 0.000 1.131 214 S HN 0.068 nan 8.310 nan 0.000 0.467 215 I N 0.289 120.902 120.570 0.072 0.000 3.226 215 I HA 0.121 4.291 4.170 0.000 0.000 0.277 215 I C 2.278 178.357 176.117 -0.063 0.000 1.243 215 I CA 0.672 61.959 61.300 -0.022 0.000 1.459 215 I CB -0.137 37.872 38.000 0.015 0.000 1.093 215 I HN 0.761 nan 8.210 nan 0.000 0.453 216 E N 1.696 121.885 120.200 -0.019 0.000 2.285 216 E HA -0.150 4.200 4.350 0.000 0.000 0.194 216 E C 1.775 178.323 176.600 -0.087 0.000 0.997 216 E CA 0.978 57.352 56.400 -0.043 0.000 0.845 216 E CB 0.020 29.729 29.700 0.016 0.000 0.782 216 E HN 0.477 nan 8.360 nan 0.000 0.491 217 E N -0.359 119.788 120.200 -0.089 0.000 2.204 217 E HA -0.112 4.238 4.350 0.000 0.000 0.194 217 E C 1.843 178.276 176.600 -0.279 0.000 0.989 217 E CA 1.414 57.739 56.400 -0.125 0.000 0.824 217 E CB 0.115 29.782 29.700 -0.055 0.000 0.756 217 E HN 0.352 nan 8.360 nan 0.000 0.477 218 V N -2.327 117.359 119.914 -0.380 0.000 3.635 218 V HA 0.103 4.223 4.120 0.000 0.000 0.266 218 V C 2.059 177.887 176.094 -0.444 0.000 1.316 218 V CA 0.274 62.212 62.300 -0.603 0.000 1.060 218 V CB 0.301 31.584 31.823 -0.900 0.000 0.820 218 V HN 0.044 nan 8.190 nan 0.000 0.447 219 M N 3.077 122.496 119.600 -0.303 0.000 2.108 219 M HA -0.079 4.401 4.480 0.000 0.000 0.257 219 M C 2.086 178.229 176.300 -0.261 0.000 1.071 219 M CA 2.719 57.866 55.300 -0.255 0.000 1.093 219 M CB -0.864 31.610 32.600 -0.211 0.000 1.345 219 M HN 0.450 nan 8.290 nan 0.000 0.403 220 A N -0.018 122.654 122.820 -0.247 0.000 1.972 220 A HA -0.164 4.156 4.320 0.000 0.000 0.219 220 A C 1.694 179.141 177.584 -0.228 0.000 1.169 220 A CA 1.779 53.685 52.037 -0.218 0.000 0.635 220 A CB -0.932 17.962 19.000 -0.177 0.000 0.810 220 A HN 0.801 nan 8.150 nan 0.000 0.446 221 E N -0.042 119.992 120.200 -0.277 0.000 2.685 221 E HA 0.354 4.704 4.350 0.000 0.000 0.208 221 E C -0.222 176.194 176.600 -0.306 0.000 0.996 221 E CA -0.181 56.031 56.400 -0.314 0.000 1.054 221 E CB -0.066 29.447 29.700 -0.311 0.000 1.075 221 E HN 0.349 nan 8.360 nan 0.000 0.460 222 V N -1.822 117.945 119.914 -0.244 0.000 2.630 222 V HA 0.403 4.523 4.120 0.000 0.000 0.305 222 V C -0.394 175.644 176.094 -0.094 0.000 1.046 222 V CA -0.583 61.637 62.300 -0.134 0.000 0.934 222 V CB 1.892 33.613 31.823 -0.170 0.000 1.003 222 V HN -0.068 nan 8.190 nan 0.000 0.451 223 D N 2.612 123.001 120.400 -0.018 0.000 2.394 223 D HA 0.290 4.930 4.640 0.000 0.000 0.226 223 D C 0.120 176.400 176.300 -0.033 0.000 0.990 223 D CA 0.668 54.646 54.000 -0.036 0.000 0.902 223 D CB 0.362 41.154 40.800 -0.013 0.000 1.038 223 D HN 0.427 nan 8.370 nan 0.000 0.499 224 I N 1.690 122.262 120.570 0.002 0.000 2.439 224 I HA 0.258 4.428 4.170 0.000 0.000 0.285 224 I C -1.068 175.098 176.117 0.082 0.000 1.021 224 I CA -0.921 60.405 61.300 0.043 0.000 1.091 224 I CB 1.675 39.711 38.000 0.060 0.000 1.242 224 I HN -0.057 nan 8.210 nan 0.000 0.439 225 L N 8.567 129.839 121.223 0.082 0.000 2.262 225 L HA 0.339 4.679 4.340 0.000 0.000 0.288 225 L C -1.237 175.733 176.870 0.165 0.000 1.035 225 L CA -0.313 54.584 54.840 0.095 0.000 0.820 225 L CB 0.570 42.647 42.059 0.029 0.000 1.204 225 L HN 0.417 nan 8.230 nan 0.000 0.424 226 Y N 6.466 126.799 120.300 0.054 0.000 2.721 226 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 226 Y C -0.391 175.507 175.900 -0.004 0.000 1.003 226 Y CA -0.992 57.135 58.100 0.046 0.000 1.275 226 Y CB 0.538 39.035 38.460 0.062 0.000 1.097 226 Y HN 0.482 nan 8.280 nan 0.000 0.514 227 M N 3.975 123.465 119.600 -0.183 0.000 2.242 227 M HA 0.314 4.794 4.480 0.000 0.000 0.344 227 M C 0.345 176.292 176.300 -0.588 0.000 1.140 227 M CA 0.030 55.222 55.300 -0.181 0.000 1.160 227 M CB 0.829 33.437 32.600 0.014 0.000 1.491 227 M HN 0.648 nan 8.290 nan 0.000 0.459 228 T N -0.289 114.058 114.554 -0.346 0.000 2.864 228 T HA 0.686 5.036 4.350 0.000 0.000 0.289 228 T C -0.560 174.103 174.700 -0.062 0.000 1.082 228 T CA -1.141 60.715 62.100 -0.407 0.000 1.009 228 T CB 2.590 71.375 68.868 -0.138 0.000 1.234 228 T HN 0.738 nan 8.240 nan 0.000 0.526 229 R N 0.686 121.198 120.500 0.020 0.000 2.407 229 R HA 0.601 4.941 4.340 0.000 0.000 0.303 229 R C -0.758 175.584 176.300 0.069 0.000 0.981 229 R CA -0.707 55.459 56.100 0.111 0.000 0.905 229 R CB 1.212 31.599 30.300 0.145 0.000 1.099 229 R HN 0.597 nan 8.270 nan 0.000 0.459 230 V N 5.334 125.287 119.914 0.066 0.000 2.493 230 V HA -0.059 4.061 4.120 0.000 0.000 0.292 230 V C 0.351 176.454 176.094 0.016 0.000 1.016 230 V CA 0.496 62.825 62.300 0.048 0.000 1.097 230 V CB 1.108 32.949 31.823 0.031 0.000 0.947 230 V HN 0.726 nan 8.190 nan 0.000 0.479 231 Q N 5.498 125.306 119.800 0.013 0.000 3.026 231 Q HA 0.019 4.359 4.340 0.000 0.000 0.258 231 Q C 1.457 177.377 176.000 -0.134 0.000 1.388 231 Q CA -0.080 55.706 55.803 -0.029 0.000 1.000 231 Q CB -0.012 28.736 28.738 0.017 0.000 1.634 231 Q HN 0.900 nan 8.270 nan 0.000 0.571 232 K N 1.251 121.579 120.400 -0.121 0.000 2.103 232 K HA -0.185 4.135 4.320 0.000 0.000 0.207 232 K C 1.238 177.698 176.600 -0.233 0.000 1.048 232 K CA 1.566 57.734 56.287 -0.198 0.000 0.930 232 K CB 0.150 32.568 32.500 -0.137 0.000 0.716 232 K HN 0.189 nan 8.250 nan 0.000 0.444 233 E N 1.412 121.526 120.200 -0.142 0.000 2.516 233 E HA -0.151 4.199 4.350 0.000 0.000 0.199 233 E C 0.873 177.385 176.600 -0.148 0.000 1.069 233 E CA 0.659 56.992 56.400 -0.113 0.000 0.876 233 E CB 0.032 29.701 29.700 -0.051 0.000 0.843 233 E HN 0.521 nan 8.360 nan 0.000 0.530 234 R N 0.209 120.558 120.500 -0.252 0.000 2.476 234 R HA 0.356 4.697 4.340 0.000 0.000 0.276 234 R C 0.671 176.596 176.300 -0.625 0.000 0.941 234 R CA -0.296 55.605 56.100 -0.333 0.000 1.088 234 R CB 0.644 30.782 30.300 -0.270 0.000 1.216 234 R HN 0.069 nan 8.270 nan 0.000 0.533 235 L N 1.707 122.568 121.223 -0.604 0.000 2.467 235 L HA 0.071 4.411 4.340 0.000 0.000 0.270 235 L C 0.547 177.227 176.870 -0.317 0.000 1.205 235 L CA 0.332 54.804 54.840 -0.613 0.000 0.828 235 L CB 0.294 41.996 42.059 -0.594 0.000 1.101 235 L HN 0.056 nan 8.230 nan 0.000 0.479 236 D N 2.108 122.432 120.400 -0.127 0.000 2.253 236 D HA 0.166 4.806 4.640 0.000 0.000 0.249 236 D C -1.771 174.684 176.300 0.258 0.000 1.049 236 D CA -1.782 52.268 54.000 0.083 0.000 0.929 236 D CB 2.282 43.153 40.800 0.117 0.000 1.176 236 D HN 0.175 nan 8.370 nan 0.000 0.437 237 P HA -0.228 nan 4.420 nan 0.000 0.219 237 P C 1.305 178.772 177.300 0.279 0.000 1.158 237 P CA 1.888 65.183 63.100 0.325 0.000 0.895 237 P CB -0.032 31.711 31.700 0.072 0.000 0.792 238 S N -1.459 114.343 115.700 0.171 0.000 2.547 238 S HA -0.117 4.353 4.470 0.000 0.000 0.235 238 S C 1.487 176.171 174.600 0.140 0.000 0.980 238 S CA 1.018 59.294 58.200 0.126 0.000 0.941 238 S CB -0.898 62.357 63.200 0.092 0.000 0.763 238 S HN 0.253 nan 8.310 nan 0.000 0.532 239 E N -1.042 119.261 120.200 0.171 0.000 2.489 239 E HA 0.192 4.542 4.350 0.000 0.000 0.204 239 E C 0.458 177.111 176.600 0.087 0.000 1.006 239 E CA -0.174 56.291 56.400 0.110 0.000 0.936 239 E CB -0.053 29.695 29.700 0.080 0.000 1.002 239 E HN 0.585 nan 8.360 nan 0.000 0.488 240 Y N -0.021 120.286 120.300 0.011 0.000 2.639 240 Y HA -0.293 4.257 4.550 0.000 0.000 0.289 240 Y C 1.940 177.844 175.900 0.007 0.000 1.155 240 Y CA 0.564 58.665 58.100 0.002 0.000 1.379 240 Y CB -0.353 38.105 38.460 -0.003 0.000 0.967 240 Y HN 0.222 nan 8.280 nan 0.000 0.569 241 C N -0.284 119.096 119.300 0.134 0.000 2.435 241 C HA -0.144 4.316 4.460 0.000 0.000 0.279 241 C C 2.207 177.225 174.990 0.047 0.000 1.321 241 C CA 0.781 59.848 59.018 0.080 0.000 1.752 241 C CB -0.862 26.916 27.740 0.064 0.000 1.959 241 C HN 0.570 nan 8.230 nan 0.000 0.500 242 N N 1.162 119.883 118.700 0.035 0.000 2.521 242 N HA -0.028 4.712 4.740 0.000 0.000 0.188 242 N C 1.605 177.117 175.510 0.003 0.000 1.146 242 N CA 0.427 53.491 53.050 0.023 0.000 0.893 242 N CB -0.055 38.458 38.487 0.043 0.000 0.975 242 N HN 0.362 nan 8.380 nan 0.000 0.451 243 V N 0.891 120.795 119.914 -0.017 0.000 2.313 243 V HA -0.203 3.917 4.120 0.000 0.000 0.253 243 V C 1.452 177.542 176.094 -0.007 0.000 1.070 243 V CA 1.532 63.812 62.300 -0.033 0.000 1.057 243 V CB -0.330 31.480 31.823 -0.021 0.000 0.653 243 V HN 0.250 nan 8.190 nan 0.000 0.450 244 K N 1.108 121.509 120.400 0.002 0.000 2.322 244 K HA 0.364 4.684 4.320 0.000 0.000 0.283 244 K C 0.059 176.659 176.600 -0.000 0.000 1.042 244 K CA 0.207 56.494 56.287 0.001 0.000 0.958 244 K CB 1.071 33.568 32.500 -0.004 0.000 0.984 244 K HN 0.304 nan 8.250 nan 0.000 0.473 245 A N 3.900 126.726 122.820 0.011 0.000 2.561 245 A HA -0.068 4.253 4.320 0.000 0.000 0.251 245 A C 1.063 178.629 177.584 -0.029 0.000 1.062 245 A CA 0.440 52.494 52.037 0.028 0.000 0.761 245 A CB 0.002 19.030 19.000 0.046 0.000 0.986 245 A HN 0.903 nan 8.150 nan 0.000 0.510 246 Q N 1.663 121.417 119.800 -0.076 0.000 2.402 246 Q HA 0.194 4.535 4.340 0.000 0.000 0.206 246 Q C -0.998 174.601 176.000 -0.669 0.000 0.919 246 Q CA 0.636 56.216 55.803 -0.372 0.000 0.923 246 Q CB 0.203 28.647 28.738 -0.490 0.000 1.048 246 Q HN 0.731 nan 8.270 nan 0.000 0.515 247 F N 0.570 120.546 119.950 0.043 0.000 2.499 247 F HA 0.427 4.954 4.527 0.000 0.000 0.333 247 F C -0.998 174.824 175.800 0.037 0.000 1.138 247 F CA -1.109 56.917 58.000 0.044 0.000 0.945 247 F CB 1.891 40.924 39.000 0.055 0.000 1.181 247 F HN -0.339 nan 8.300 nan 0.000 0.435 248 V N 4.995 125.001 119.914 0.153 0.000 2.326 248 V HA 0.291 4.411 4.120 0.000 0.000 0.281 248 V C -0.268 175.885 176.094 0.098 0.000 1.015 248 V CA -0.698 61.661 62.300 0.098 0.000 0.823 248 V CB 1.340 33.193 31.823 0.050 0.000 1.009 248 V HN 0.580 nan 8.190 nan 0.000 0.436 249 L N 7.286 128.565 121.223 0.093 0.000 2.416 249 L HA 0.562 4.902 4.340 0.000 0.000 0.272 249 L C 0.383 177.295 176.870 0.071 0.000 1.161 249 L CA 0.551 55.440 54.840 0.082 0.000 0.845 249 L CB 0.242 42.347 42.059 0.076 0.000 1.119 249 L HN 0.813 nan 8.230 nan 0.000 0.464 250 R N 4.060 124.606 120.500 0.076 0.000 2.698 250 R HA 0.632 4.972 4.340 0.000 0.000 0.275 250 R C 0.309 176.662 176.300 0.089 0.000 1.001 250 R CA -0.264 55.882 56.100 0.076 0.000 0.896 250 R CB 0.913 31.250 30.300 0.062 0.000 1.218 250 R HN 0.594 nan 8.270 nan 0.000 0.462 251 A N 1.610 124.487 122.820 0.094 0.000 2.009 251 A HA -0.298 4.022 4.320 0.000 0.000 0.222 251 A C 1.987 179.641 177.584 0.116 0.000 1.175 251 A CA 2.646 54.748 52.037 0.109 0.000 0.651 251 A CB -0.860 18.197 19.000 0.095 0.000 0.815 251 A HN 0.923 nan 8.150 nan 0.000 0.459 252 S N -0.331 115.430 115.700 0.102 0.000 2.447 252 S HA -0.125 4.346 4.470 0.000 0.000 0.233 252 S C 1.155 175.866 174.600 0.186 0.000 1.006 252 S CA 1.143 59.412 58.200 0.114 0.000 0.957 252 S CB -0.377 62.865 63.200 0.069 0.000 0.773 252 S HN 0.558 nan 8.310 nan 0.000 0.507 253 D N 1.775 122.262 120.400 0.146 0.000 2.312 253 D HA 0.078 4.719 4.640 0.000 0.000 0.211 253 D C 1.333 177.673 176.300 0.067 0.000 0.964 253 D CA 0.590 54.669 54.000 0.133 0.000 0.877 253 D CB -0.206 40.643 40.800 0.082 0.000 0.924 253 D HN 0.440 nan 8.370 nan 0.000 0.515 254 L N 1.369 122.642 121.223 0.082 0.000 2.629 254 L HA 0.036 4.376 4.340 0.000 0.000 0.230 254 L C 2.189 179.069 176.870 0.016 0.000 1.151 254 L CA -0.097 54.751 54.840 0.014 0.000 0.924 254 L CB -0.377 41.771 42.059 0.148 0.000 1.137 254 L HN 0.184 nan 8.230 nan 0.000 0.457 255 H N 0.724 119.813 119.070 0.033 0.000 2.321 255 H HA -0.105 4.451 4.556 0.000 0.000 0.300 255 H C 0.947 176.288 175.328 0.022 0.000 1.087 255 H CA 1.552 57.623 56.048 0.037 0.000 1.319 255 H CB -0.314 29.462 29.762 0.024 0.000 1.379 255 H HN 0.436 nan 8.280 nan 0.000 0.501 256 N N 1.539 119.853 118.700 -0.643 0.000 2.376 256 N HA 0.259 4.999 4.740 0.000 0.000 0.249 256 N C -0.117 175.236 175.510 -0.262 0.000 1.140 256 N CA 0.132 52.971 53.050 -0.352 0.000 0.870 256 N CB 0.108 38.366 38.487 -0.382 0.000 1.124 256 N HN 0.449 nan 8.380 nan 0.000 0.505 257 A N 0.796 123.480 122.820 -0.226 0.000 2.287 257 A HA 0.360 4.681 4.320 0.000 0.000 0.273 257 A C 0.316 177.807 177.584 -0.154 0.000 1.091 257 A CA -0.549 51.339 52.037 -0.249 0.000 0.817 257 A CB 0.746 19.489 19.000 -0.429 0.000 1.069 257 A HN 0.308 nan 8.150 nan 0.000 0.492 258 K N 0.622 120.925 120.400 -0.161 0.000 2.326 258 K HA 0.323 4.643 4.320 0.000 0.000 0.275 258 K C 1.225 177.834 176.600 0.016 0.000 1.018 258 K CA 0.330 56.568 56.287 -0.082 0.000 0.962 258 K CB 0.903 33.342 32.500 -0.102 0.000 0.953 258 K HN 0.711 nan 8.250 nan 0.000 0.475 259 A N 2.926 125.768 122.820 0.037 0.000 2.032 259 A HA -0.236 4.084 4.320 0.000 0.000 0.221 259 A C 1.692 179.314 177.584 0.064 0.000 1.165 259 A CA 2.071 54.151 52.037 0.072 0.000 0.645 259 A CB -0.576 18.432 19.000 0.013 0.000 0.807 259 A HN 0.940 nan 8.150 nan 0.000 0.453 260 N N -0.612 118.092 118.700 0.007 0.000 2.405 260 N HA 0.024 4.764 4.740 0.000 0.000 0.175 260 N C 0.879 176.364 175.510 -0.041 0.000 1.051 260 N CA 0.606 53.632 53.050 -0.040 0.000 0.899 260 N CB -0.557 37.890 38.487 -0.067 0.000 1.000 260 N HN 0.558 nan 8.380 nan 0.000 0.451 261 M N 1.463 121.045 119.600 -0.029 0.000 2.248 261 M HA 0.204 4.684 4.480 0.000 0.000 0.345 261 M C -0.639 175.661 176.300 0.001 0.000 1.243 261 M CA 0.249 55.505 55.300 -0.072 0.000 1.090 261 M CB 0.625 33.123 32.600 -0.171 0.000 1.683 261 M HN -0.196 nan 8.290 nan 0.000 0.450 262 K N 3.893 124.277 120.400 -0.027 0.000 2.259 262 K HA 0.555 4.876 4.320 0.000 0.000 0.252 262 K C -1.373 175.283 176.600 0.093 0.000 0.936 262 K CA -0.850 55.457 56.287 0.034 0.000 0.810 262 K CB 2.166 34.611 32.500 -0.092 0.000 1.143 262 K HN 0.671 nan 8.250 nan 0.000 0.427 263 V N 4.614 124.631 119.914 0.173 0.000 2.432 263 V HA 0.262 4.382 4.120 0.000 0.000 0.271 263 V C 0.250 176.521 176.094 0.296 0.000 1.046 263 V CA -0.425 62.002 62.300 0.213 0.000 0.945 263 V CB 0.455 32.437 31.823 0.264 0.000 0.992 263 V HN 0.470 nan 8.190 nan 0.000 0.471 264 L N 5.035 126.395 121.223 0.228 0.000 2.322 264 L HA 0.724 5.064 4.340 0.000 0.000 0.269 264 L C -0.494 176.354 176.870 -0.036 0.000 1.012 264 L CA -0.767 54.187 54.840 0.190 0.000 0.815 264 L CB 1.889 44.082 42.059 0.223 0.000 1.295 264 L HN 0.592 nan 8.230 nan 0.000 0.438 265 H N 1.391 120.346 119.070 -0.191 0.000 3.129 265 H HA 0.195 4.751 4.556 0.000 0.000 0.342 265 H C -2.546 172.643 175.328 -0.231 0.000 1.092 265 H CA -1.180 54.646 56.048 -0.370 0.000 1.310 265 H CB 3.022 32.565 29.762 -0.365 0.000 1.932 265 H HN 0.193 nan 8.280 nan 0.000 0.507 266 P HA 0.005 nan 4.420 nan 0.000 0.218 266 P C -0.047 177.379 177.300 0.210 0.000 1.149 266 P CA 0.660 63.799 63.100 0.064 0.000 0.817 266 P CB 0.526 32.249 31.700 0.038 0.000 0.785 267 L N -3.973 117.534 121.223 0.472 0.000 0.585 267 L HA -0.112 4.228 4.340 0.000 0.000 0.356 267 L C -2.418 174.552 176.870 0.168 0.000 1.004 267 L CA -0.997 53.962 54.840 0.197 0.000 1.223 267 L CB -1.587 40.522 42.059 0.082 0.000 0.012 267 L HN -0.009 nan 8.230 nan 0.000 0.091 268 P HA 0.314 nan 4.420 nan 0.000 0.274 268 P C -1.330 175.931 177.300 -0.066 0.000 1.246 268 P CA -0.456 62.650 63.100 0.008 0.000 0.795 268 P CB 0.570 32.283 31.700 0.023 0.000 1.006 269 R N 0.312 120.642 120.500 -0.282 0.000 2.532 269 R HA 0.590 4.930 4.340 0.000 0.000 0.295 269 R C 0.021 176.236 176.300 -0.143 0.000 0.968 269 R CA -0.953 54.923 56.100 -0.374 0.000 0.916 269 R CB 0.589 30.459 30.300 -0.717 0.000 1.124 269 R HN 0.087 nan 8.270 nan 0.000 0.463 270 V N 0.978 120.857 119.914 -0.059 0.000 2.458 270 V HA -0.101 4.019 4.120 0.000 0.000 0.180 270 V C 1.200 177.267 176.094 -0.046 0.000 1.083 270 V CA 1.239 63.519 62.300 -0.033 0.000 1.279 270 V CB -0.048 31.774 31.823 -0.000 0.000 0.803 270 V HN 1.049 nan 8.190 nan 0.000 0.469 271 D N -0.318 120.070 120.400 -0.019 0.000 2.417 271 D HA -0.088 4.552 4.640 0.000 0.000 0.207 271 D C 1.656 177.951 176.300 -0.009 0.000 1.075 271 D CA 0.597 54.587 54.000 -0.016 0.000 0.851 271 D CB -0.489 40.310 40.800 -0.001 0.000 0.976 271 D HN 0.643 nan 8.370 nan 0.000 0.505 272 E N 1.523 121.730 120.200 0.011 0.000 2.253 272 E HA -0.203 4.147 4.350 0.000 0.000 0.202 272 E C 0.614 177.227 176.600 0.022 0.000 1.014 272 E CA 0.763 57.193 56.400 0.050 0.000 0.823 272 E CB -0.245 29.520 29.700 0.108 0.000 0.736 272 E HN 0.407 nan 8.360 nan 0.000 0.478 273 I N 1.418 121.953 120.570 -0.057 0.000 2.411 273 I HA 0.332 4.502 4.170 0.000 0.000 0.284 273 I C -0.042 176.039 176.117 -0.059 0.000 1.012 273 I CA -0.889 60.364 61.300 -0.079 0.000 1.119 273 I CB 1.720 39.578 38.000 -0.238 0.000 1.261 273 I HN 0.004 nan 8.210 nan 0.000 0.448 274 A N 3.756 126.577 122.820 0.002 0.000 2.483 274 A HA 0.224 4.544 4.320 0.000 0.000 0.238 274 A C 1.453 179.061 177.584 0.040 0.000 1.070 274 A CA 0.145 52.195 52.037 0.021 0.000 0.770 274 A CB 0.160 19.183 19.000 0.038 0.000 1.008 274 A HN 0.872 nan 8.150 nan 0.000 0.497 275 T N -0.976 113.605 114.554 0.046 0.000 3.025 275 T HA -0.134 4.216 4.350 0.000 0.000 0.270 275 T C 0.785 175.542 174.700 0.096 0.000 1.126 275 T CA 1.405 63.552 62.100 0.079 0.000 1.105 275 T CB -0.536 68.374 68.868 0.071 0.000 0.884 275 T HN 0.785 nan 8.240 nan 0.000 0.522 276 D N 1.355 121.803 120.400 0.079 0.000 2.348 276 D HA -0.035 4.605 4.640 0.000 0.000 0.216 276 D C 1.750 178.111 176.300 0.101 0.000 0.970 276 D CA 0.164 54.212 54.000 0.080 0.000 0.889 276 D CB -0.691 40.147 40.800 0.064 0.000 0.912 276 D HN 0.428 nan 8.370 nan 0.000 0.524 277 V N 0.881 120.872 119.914 0.127 0.000 2.548 277 V HA -0.172 3.948 4.120 0.000 0.000 0.249 277 V C 1.714 177.920 176.094 0.186 0.000 1.055 277 V CA 1.512 63.913 62.300 0.168 0.000 1.065 277 V CB -0.513 31.430 31.823 0.200 0.000 0.681 277 V HN 0.062 nan 8.190 nan 0.000 0.462 278 D N 1.109 121.634 120.400 0.210 0.000 2.172 278 D HA -0.204 4.436 4.640 0.000 0.000 0.196 278 D C 2.191 178.550 176.300 0.099 0.000 0.999 278 D CA 1.690 55.809 54.000 0.199 0.000 0.856 278 D CB -0.173 40.775 40.800 0.247 0.000 0.934 278 D HN 0.557 nan 8.370 nan 0.000 0.453 279 K N 1.044 121.496 120.400 0.086 0.000 2.361 279 K HA -0.015 4.305 4.320 0.000 0.000 0.194 279 K C 0.623 177.245 176.600 0.036 0.000 1.032 279 K CA 0.125 56.444 56.287 0.053 0.000 1.048 279 K CB -0.209 32.320 32.500 0.047 0.000 0.842 279 K HN 0.159 nan 8.250 nan 0.000 0.526 280 T N 0.557 115.138 114.554 0.046 0.000 2.855 280 T HA 0.148 4.498 4.350 0.000 0.000 0.314 280 T C -1.842 172.844 174.700 -0.023 0.000 1.077 280 T CA -1.076 61.031 62.100 0.012 0.000 1.095 280 T CB 0.893 69.796 68.868 0.058 0.000 0.987 280 T HN -0.077 nan 8.240 nan 0.000 0.546 281 P HA 0.018 nan 4.420 nan 0.000 0.233 281 P C 1.060 178.305 177.300 -0.092 0.000 1.167 281 P CA 0.705 63.733 63.100 -0.120 0.000 0.770 281 P CB -0.029 31.537 31.700 -0.224 0.000 0.837 282 H N -0.548 118.567 119.070 0.074 0.000 2.512 282 H HA 0.272 4.828 4.556 0.000 0.000 0.279 282 H C 0.897 176.291 175.328 0.110 0.000 0.999 282 H CA 0.061 56.148 56.048 0.065 0.000 1.283 282 H CB -0.425 29.364 29.762 0.046 0.000 1.421 282 H HN 0.044 nan 8.280 nan 0.000 0.554 283 A N 0.648 123.565 122.820 0.163 0.000 2.492 283 A HA 0.038 4.358 4.320 0.000 0.000 0.254 283 A C 0.267 177.820 177.584 -0.053 0.000 1.091 283 A CA -0.060 51.922 52.037 -0.092 0.000 0.768 283 A CB -0.191 18.647 19.000 -0.271 0.000 1.028 283 A HN 0.678 nan 8.150 nan 0.000 0.498 284 W N 3.381 124.387 121.300 -0.490 0.000 1.762 284 W HA 0.076 4.736 4.660 0.000 0.000 0.260 284 W C 0.063 176.433 176.519 -0.248 0.000 0.846 284 W CA -0.025 57.155 57.345 -0.275 0.000 1.326 284 W CB 0.252 29.673 29.460 -0.065 0.000 1.010 284 W HN 1.081 nan 8.180 nan 0.000 0.482 285 Y N -1.490 118.739 120.300 -0.119 0.000 2.242 285 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 285 Y C 1.902 177.656 175.900 -0.243 0.000 1.137 285 Y CA 1.218 59.184 58.100 -0.222 0.000 1.181 285 Y CB -1.526 36.711 38.460 -0.373 0.000 0.989 285 Y HN -0.254 nan 8.280 nan 0.000 0.527 286 F N 0.781 120.660 119.950 -0.117 0.000 2.206 286 F HA -0.116 4.412 4.527 0.000 0.000 0.298 286 F C 2.292 177.960 175.800 -0.221 0.000 1.090 286 F CA 0.821 58.747 58.000 -0.124 0.000 1.323 286 F CB -1.071 37.842 39.000 -0.144 0.000 1.028 286 F HN 0.047 nan 8.300 nan 0.000 0.492 287 Q N 0.144 119.762 119.800 -0.303 0.000 2.050 287 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 287 Q C 2.274 178.211 176.000 -0.104 0.000 0.980 287 Q CA 1.727 57.283 55.803 -0.413 0.000 0.840 287 Q CB -0.587 27.400 28.738 -1.252 0.000 0.898 287 Q HN 0.483 nan 8.270 nan 0.000 0.424 288 Q N 0.009 119.798 119.800 -0.018 0.000 2.029 288 Q HA -0.306 4.034 4.340 0.000 0.000 0.209 288 Q C 1.972 178.028 176.000 0.093 0.000 0.999 288 Q CA 1.984 57.880 55.803 0.155 0.000 0.857 288 Q CB -0.343 28.511 28.738 0.193 0.000 0.926 288 Q HN 0.437 nan 8.270 nan 0.000 0.415 289 A N 0.334 123.200 122.820 0.077 0.000 1.892 289 A HA -0.191 4.129 4.320 0.000 0.000 0.218 289 A C 2.303 179.871 177.584 -0.027 0.000 1.188 289 A CA 1.980 54.049 52.037 0.054 0.000 0.631 289 A CB -1.546 17.524 19.000 0.117 0.000 0.822 289 A HN 0.664 nan 8.150 nan 0.000 0.447 290 G N -0.465 108.309 108.800 -0.044 0.000 2.448 290 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 290 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 290 G C 1.302 176.049 174.900 -0.255 0.000 1.127 290 G CA 1.039 46.058 45.100 -0.135 0.000 0.766 290 G HN 0.534 nan 8.290 nan 0.000 0.552 291 N N 1.065 119.702 118.700 -0.105 0.000 2.453 291 N HA -0.056 4.684 4.740 0.000 0.000 0.183 291 N C 2.287 177.629 175.510 -0.280 0.000 1.041 291 N CA 0.959 53.942 53.050 -0.111 0.000 0.900 291 N CB -0.470 38.110 38.487 0.156 0.000 0.961 291 N HN 0.311 nan 8.380 nan 0.000 0.443 292 G N 1.412 110.077 108.800 -0.225 0.000 2.422 292 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 292 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 292 G C 1.473 176.168 174.900 -0.342 0.000 1.146 292 G CA 0.223 45.184 45.100 -0.233 0.000 0.769 292 G HN 0.186 nan 8.290 nan 0.000 0.547 293 I N 0.636 120.932 120.570 -0.457 0.000 2.163 293 I HA -0.131 4.039 4.170 0.000 0.000 0.243 293 I C 2.540 178.390 176.117 -0.446 0.000 1.085 293 I CA 1.123 62.124 61.300 -0.498 0.000 1.347 293 I CB -1.168 36.431 38.000 -0.668 0.000 1.044 293 I HN 0.099 nan 8.210 nan 0.000 0.408 294 F N 1.161 120.956 119.950 -0.258 0.000 2.098 294 F HA -0.031 4.496 4.527 0.000 0.000 0.294 294 F C 2.707 178.332 175.800 -0.291 0.000 1.107 294 F CA 0.986 58.801 58.000 -0.308 0.000 1.234 294 F CB -1.646 37.037 39.000 -0.529 0.000 1.002 294 F HN 0.005 nan 8.300 nan 0.000 0.472 295 A N 0.364 123.069 122.820 -0.192 0.000 1.940 295 A HA -0.205 4.115 4.320 0.000 0.000 0.219 295 A C 2.326 179.844 177.584 -0.111 0.000 1.176 295 A CA 1.801 53.769 52.037 -0.115 0.000 0.631 295 A CB -0.711 18.232 19.000 -0.094 0.000 0.814 295 A HN 0.365 nan 8.150 nan 0.000 0.446 296 R N -1.133 119.235 120.500 -0.221 0.000 2.119 296 R HA -0.034 4.306 4.340 0.000 0.000 0.222 296 R C 2.452 178.689 176.300 -0.105 0.000 1.088 296 R CA 1.146 57.057 56.100 -0.316 0.000 0.984 296 R CB -0.262 29.595 30.300 -0.740 0.000 0.884 296 R HN 0.671 nan 8.270 nan 0.000 0.447 297 Q N 0.552 120.317 119.800 -0.058 0.000 2.002 297 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 297 Q C 2.282 178.316 176.000 0.056 0.000 0.988 297 Q CA 1.877 57.696 55.803 0.028 0.000 0.843 297 Q CB -0.252 28.521 28.738 0.057 0.000 0.908 297 Q HN 0.347 nan 8.270 nan 0.000 0.420 298 A N 0.967 123.820 122.820 0.054 0.000 1.870 298 A HA -0.265 4.055 4.320 0.000 0.000 0.219 298 A C 2.049 179.682 177.584 0.082 0.000 1.224 298 A CA 1.878 53.959 52.037 0.073 0.000 0.650 298 A CB -1.117 17.930 19.000 0.079 0.000 0.836 298 A HN 0.409 nan 8.150 nan 0.000 0.454 299 L N -0.462 120.806 121.223 0.074 0.000 2.081 299 L HA -0.141 4.199 4.340 0.000 0.000 0.212 299 L C 2.327 179.274 176.870 0.128 0.000 1.080 299 L CA 1.760 56.663 54.840 0.104 0.000 0.754 299 L CB -0.526 41.602 42.059 0.114 0.000 0.893 299 L HN 0.452 nan 8.230 nan 0.000 0.433 300 L N -1.283 120.024 121.223 0.140 0.000 2.109 300 L HA -0.119 4.221 4.340 0.000 0.000 0.207 300 L C 2.606 179.541 176.870 0.108 0.000 1.086 300 L CA 0.969 55.898 54.840 0.147 0.000 0.760 300 L CB -0.742 41.418 42.059 0.169 0.000 0.910 300 L HN 0.358 nan 8.230 nan 0.000 0.437 301 A N 0.351 123.232 122.820 0.101 0.000 1.877 301 A HA -0.190 4.130 4.320 0.000 0.000 0.216 301 A C 2.201 179.855 177.584 0.115 0.000 1.186 301 A CA 1.510 53.605 52.037 0.098 0.000 0.620 301 A CB -0.752 18.300 19.000 0.087 0.000 0.822 301 A HN 0.352 nan 8.150 nan 0.000 0.443 302 L N -0.518 120.773 121.223 0.113 0.000 2.083 302 L HA -0.142 4.198 4.340 0.000 0.000 0.209 302 L C 2.399 179.355 176.870 0.144 0.000 1.083 302 L CA 0.977 55.894 54.840 0.128 0.000 0.752 302 L CB -0.483 41.642 42.059 0.109 0.000 0.899 302 L HN 0.245 nan 8.230 nan 0.000 0.433 303 V N -0.459 119.512 119.914 0.095 0.000 2.719 303 V HA -0.160 3.960 4.120 0.000 0.000 0.252 303 V C 1.934 177.994 176.094 -0.058 0.000 1.065 303 V CA 1.258 63.570 62.300 0.021 0.000 1.086 303 V CB -0.047 31.790 31.823 0.024 0.000 0.700 303 V HN 0.374 nan 8.190 nan 0.000 0.467 304 L N -0.836 120.413 121.223 0.042 0.000 2.731 304 L HA 0.309 4.649 4.340 0.000 0.000 0.240 304 L C 0.744 177.741 176.870 0.211 0.000 1.120 304 L CA 0.249 55.113 54.840 0.039 0.000 0.913 304 L CB 0.312 42.400 42.059 0.049 0.000 1.213 304 L HN 0.311 nan 8.230 nan 0.000 0.515 305 N N 0.367 119.248 118.700 0.302 0.000 2.399 305 N HA 0.148 4.888 4.740 0.000 0.000 0.284 305 N C 0.643 176.309 175.510 0.260 0.000 1.025 305 N CA -0.288 52.932 53.050 0.283 0.000 0.885 305 N CB 1.679 40.253 38.487 0.146 0.000 1.339 305 N HN 0.007 nan 8.380 nan 0.000 0.487 306 R N 2.094 122.576 120.500 -0.030 0.000 2.083 306 R HA -0.083 4.257 4.340 0.000 0.000 0.237 306 R C -0.561 175.593 176.300 -0.245 0.000 1.137 306 R CA 1.314 57.039 56.100 -0.625 0.000 0.951 306 R CB 0.075 29.936 30.300 -0.731 0.000 0.851 306 R HN 0.605 nan 8.270 nan 0.000 0.434 307 D N 0.859 121.195 120.400 -0.106 0.000 2.225 307 D HA 0.157 4.797 4.640 0.000 0.000 0.248 307 D C -0.191 176.108 176.300 -0.003 0.000 1.096 307 D CA -0.342 53.625 54.000 -0.054 0.000 0.863 307 D CB 1.299 42.075 40.800 -0.040 0.000 1.156 307 D HN 0.053 nan 8.370 nan 0.000 0.450 308 L N 1.305 122.530 121.223 0.005 0.000 2.581 308 L HA -0.104 4.236 4.340 0.000 0.000 0.299 308 L C 0.892 177.779 176.870 0.028 0.000 1.261 308 L CA 0.181 55.036 54.840 0.025 0.000 0.866 308 L CB 0.068 42.140 42.059 0.022 0.000 1.113 308 L HN 0.223 nan 8.230 nan 0.000 0.514 309 V N 1.806 121.743 119.914 0.039 0.000 3.214 309 V HA 0.522 4.643 4.120 0.000 0.000 0.306 309 V C 0.052 176.164 176.094 0.030 0.000 1.078 309 V CA -0.707 61.615 62.300 0.037 0.000 1.077 309 V CB 1.370 33.221 31.823 0.047 0.000 1.121 309 V HN 0.597 nan 8.190 nan 0.000 0.468 310 L N 0.000 121.239 121.223 0.027 0.000 2.949 310 L HA 0.000 4.340 4.340 0.000 0.000 0.249 310 L CA 0.000 54.853 54.840 0.022 0.000 0.813 310 L CB 0.000 42.069 42.059 0.017 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502