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 1frp_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGATXXXXX XVKKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.537 175.510 0.045 0.000 1.280 9 N CA 0.000 53.071 53.050 0.034 0.000 0.885 9 N CB 0.000 38.509 38.487 0.037 0.000 1.341 10 I N 2.538 123.136 120.570 0.045 0.000 2.742 10 I HA -0.107 nan 4.170 nan 0.000 0.287 10 I C -1.336 174.830 176.117 0.082 0.000 1.186 10 I CA 0.402 61.736 61.300 0.057 0.000 1.417 10 I CB 0.627 38.656 38.000 0.048 0.000 1.377 10 I HN 0.064 8.297 8.210 0.038 0.000 0.556 11 V N 8.333 128.313 119.914 0.109 0.000 2.347 11 V HA 0.253 nan 4.120 nan 0.000 0.280 11 V C -0.504 175.716 176.094 0.210 0.000 1.021 11 V CA -1.057 61.342 62.300 0.165 0.000 0.847 11 V CB 0.612 32.559 31.823 0.207 0.000 0.990 11 V HN 0.465 8.712 8.190 0.094 0.000 0.444 12 T N 3.965 118.632 114.554 0.190 0.000 2.847 12 T HA 0.521 nan 4.350 nan 0.000 0.279 12 T C 0.524 175.342 174.700 0.197 0.000 0.984 12 T CA -0.902 61.313 62.100 0.191 0.000 0.988 12 T CB 1.859 70.796 68.868 0.116 0.000 1.040 12 T HN 0.014 8.346 8.240 0.153 0.000 0.528 13 L N 1.034 122.289 121.223 0.054 0.000 2.093 13 L HA -0.212 nan 4.340 nan 0.000 0.208 13 L C 1.238 178.062 176.870 -0.076 0.000 1.085 13 L CA 3.654 58.314 54.840 -0.301 0.000 0.755 13 L CB -0.015 41.711 42.059 -0.556 0.000 0.904 13 L HN 0.263 8.572 8.230 0.132 0.000 0.435 14 T N 1.071 115.620 114.554 -0.009 0.000 2.720 14 T HA -0.382 nan 4.350 nan 0.000 0.268 14 T C 2.250 176.969 174.700 0.032 0.000 1.037 14 T CA 4.601 66.703 62.100 0.003 0.000 1.144 14 T CB -0.797 68.079 68.868 0.013 0.000 0.864 14 T HN 0.133 8.380 8.240 0.013 0.000 0.444 15 R N 1.571 122.115 120.500 0.072 0.000 2.066 15 R HA -0.258 nan 4.340 nan 0.000 0.232 15 R C 1.601 177.958 176.300 0.095 0.000 1.131 15 R CA 3.149 59.296 56.100 0.078 0.000 0.955 15 R CB -0.173 30.188 30.300 0.102 0.000 0.851 15 R HN -0.561 7.761 8.270 0.086 0.000 0.432 16 F N 0.361 120.325 119.950 0.024 0.000 2.069 16 F HA -0.390 nan 4.527 nan 0.000 0.298 16 F C 1.863 177.658 175.800 -0.008 0.000 1.113 16 F CA 4.114 62.140 58.000 0.043 0.000 1.214 16 F CB -0.024 39.054 39.000 0.130 0.000 0.978 16 F HN -0.160 8.332 8.300 0.320 0.000 0.474 17 V N -0.693 119.247 119.914 0.044 0.000 2.295 17 V HA -0.546 nan 4.120 nan 0.000 0.246 17 V C 1.809 177.840 176.094 -0.105 0.000 1.049 17 V CA 4.718 66.986 62.300 -0.055 0.000 1.024 17 V CB -0.749 31.057 31.823 -0.027 0.000 0.648 17 V HN 0.097 8.381 8.190 0.155 0.000 0.447 18 M N -0.669 118.891 119.600 -0.067 0.000 2.086 18 M HA -0.413 nan 4.480 nan 0.000 0.261 18 M C 1.664 177.914 176.300 -0.084 0.000 1.067 18 M CA 2.875 58.139 55.300 -0.059 0.000 1.116 18 M CB -0.554 32.027 32.600 -0.031 0.000 1.348 18 M HN -0.456 7.812 8.290 -0.037 0.000 0.407 19 E N -1.687 118.447 120.200 -0.110 0.000 2.106 19 E HA -0.360 nan 4.350 nan 0.000 0.192 19 E C 2.774 179.271 176.600 -0.172 0.000 0.984 19 E CA 3.270 59.596 56.400 -0.124 0.000 0.806 19 E CB -0.760 28.864 29.700 -0.128 0.000 0.750 19 E HN -0.031 8.271 8.360 -0.097 0.000 0.458 20 Q N -1.239 118.397 119.800 -0.275 0.000 2.124 20 Q HA -0.193 nan 4.340 nan 0.000 0.202 20 Q C 2.825 178.746 176.000 -0.132 0.000 0.977 20 Q CA 2.681 58.334 55.803 -0.251 0.000 0.850 20 Q CB -0.316 28.203 28.738 -0.365 0.000 0.901 20 Q HN 0.255 8.314 8.270 -0.351 0.000 0.429 21 G N -1.130 107.605 108.800 -0.108 0.000 2.422 21 G HA2 -0.334 nan 3.960 nan 0.000 0.218 21 G HA3 -0.334 nan 3.960 nan 0.000 0.218 21 G C 1.144 176.017 174.900 -0.045 0.000 1.140 21 G CA 1.591 46.654 45.100 -0.062 0.000 0.775 21 G HN 0.359 8.563 8.290 -0.128 0.009 0.545 22 R N 1.361 121.829 120.500 -0.053 0.000 2.062 22 R HA -0.242 nan 4.340 nan 0.000 0.229 22 R C 3.075 179.354 176.300 -0.035 0.000 1.128 22 R CA 3.390 59.467 56.100 -0.038 0.000 0.960 22 R CB -0.045 30.231 30.300 -0.039 0.000 0.855 22 R HN -0.203 7.942 8.270 -0.070 0.083 0.432 23 K N 0.056 120.427 120.400 -0.048 0.000 2.044 23 K HA -0.347 nan 4.320 nan 0.000 0.210 23 K C 1.273 177.859 176.600 -0.024 0.000 1.049 23 K CA 3.025 59.289 56.287 -0.038 0.000 0.927 23 K CB -0.089 32.379 32.500 -0.054 0.000 0.713 23 K HN -0.138 8.071 8.250 -0.067 0.000 0.443 24 A N -4.239 118.566 122.820 -0.025 0.000 2.235 24 A HA -0.001 nan 4.320 nan 0.000 0.208 24 A C -0.343 177.242 177.584 0.001 0.000 1.172 24 A CA -0.023 52.010 52.037 -0.007 0.000 0.786 24 A CB 0.070 19.067 19.000 -0.004 0.000 0.804 24 A HN -0.490 7.636 8.150 -0.039 0.000 0.479 25 R N -3.823 116.675 120.500 -0.004 0.000 3.322 25 R HA -0.351 nan 4.340 nan 0.000 0.253 25 R C 0.197 176.503 176.300 0.011 0.000 0.987 25 R CA -0.127 55.974 56.100 0.002 0.000 0.666 25 R CB -2.325 27.977 30.300 0.003 0.000 1.072 25 R HN -0.332 7.729 8.270 -0.012 0.202 0.447 26 G N -1.190 107.617 108.800 0.012 0.000 2.539 26 G HA2 0.059 nan 3.960 nan 0.000 0.258 26 G HA3 0.059 nan 3.960 nan 0.000 0.258 26 G C 0.276 175.191 174.900 0.025 0.000 1.202 26 G CA -0.781 44.336 45.100 0.029 0.000 0.851 26 G HN -0.472 7.813 8.290 0.002 0.006 0.556 27 T N -4.997 109.580 114.554 0.038 0.000 3.072 27 T HA -0.121 nan 4.350 nan 0.000 0.266 27 T C 0.960 175.677 174.700 0.028 0.000 1.127 27 T CA 0.927 63.045 62.100 0.031 0.000 1.107 27 T CB -0.294 68.596 68.868 0.037 0.000 0.910 27 T HN 0.413 8.686 8.240 0.054 0.000 0.513 28 G N 1.176 109.995 108.800 0.032 0.000 2.184 28 G HA2 -0.276 nan 3.960 nan 0.000 0.206 28 G HA3 -0.276 nan 3.960 nan 0.000 0.206 28 G C 0.303 175.226 174.900 0.037 0.000 0.995 28 G CA -0.088 45.025 45.100 0.021 0.000 0.651 28 G HN -0.274 8.004 8.290 0.043 0.038 0.511 29 E N 0.802 121.050 120.200 0.079 0.000 2.112 29 E HA -0.214 nan 4.350 nan 0.000 0.190 29 E C 0.963 177.608 176.600 0.075 0.000 0.979 29 E CA 2.358 58.831 56.400 0.120 0.000 0.814 29 E CB -0.014 29.804 29.700 0.196 0.000 0.762 29 E HN -0.290 8.126 8.360 0.094 0.000 0.460 30 M N -1.413 118.201 119.600 0.023 0.000 2.254 30 M HA -0.212 nan 4.480 nan 0.000 0.265 30 M C 1.072 177.276 176.300 -0.160 0.000 1.066 30 M CA 3.708 58.869 55.300 -0.233 0.000 1.123 30 M CB -0.414 32.014 32.600 -0.286 0.000 1.388 30 M HN 0.222 8.586 8.290 0.124 0.000 0.425 31 T N 1.392 115.897 114.554 -0.082 0.000 2.788 31 T HA -0.382 nan 4.350 nan 0.000 0.268 31 T C 2.332 176.990 174.700 -0.070 0.000 1.044 31 T CA 4.257 66.313 62.100 -0.075 0.000 1.139 31 T CB -0.908 67.931 68.868 -0.048 0.000 0.867 31 T HN -0.055 8.154 8.240 -0.051 0.000 0.454 32 Q N 1.564 121.339 119.800 -0.042 0.000 2.124 32 Q HA -0.223 nan 4.340 nan 0.000 0.202 32 Q C 1.869 177.830 176.000 -0.065 0.000 0.977 32 Q CA 2.664 58.451 55.803 -0.027 0.000 0.850 32 Q CB -0.508 28.245 28.738 0.026 0.000 0.901 32 Q HN -0.369 7.888 8.270 -0.023 0.000 0.429 33 L N 0.180 121.341 121.223 -0.103 0.000 2.027 33 L HA -0.220 nan 4.340 nan 0.000 0.206 33 L C 1.476 178.222 176.870 -0.206 0.000 1.074 33 L CA 3.186 57.931 54.840 -0.158 0.000 0.745 33 L CB -0.274 41.651 42.059 -0.223 0.000 0.898 33 L HN -0.486 7.609 8.230 -0.096 0.076 0.433 34 L N -2.286 118.812 121.223 -0.208 0.000 2.141 34 L HA -0.513 nan 4.340 nan 0.000 0.209 34 L C 2.056 178.804 176.870 -0.204 0.000 1.094 34 L CA 3.419 58.121 54.840 -0.229 0.000 0.763 34 L CB -0.883 41.065 42.059 -0.185 0.000 0.908 34 L HN 0.041 8.155 8.230 -0.194 0.000 0.437 35 N N -0.073 118.541 118.700 -0.144 0.000 2.142 35 N HA -0.327 nan 4.740 nan 0.000 0.186 35 N C 2.487 177.929 175.510 -0.114 0.000 1.023 35 N CA 3.413 56.397 53.050 -0.109 0.000 0.852 35 N CB -0.014 38.433 38.487 -0.068 0.000 0.998 35 N HN -0.065 8.232 8.380 -0.127 0.007 0.424 36 S N 1.577 117.201 115.700 -0.125 0.000 2.368 36 S HA -0.326 nan 4.470 nan 0.000 0.225 36 S C 1.879 176.368 174.600 -0.185 0.000 1.030 36 S CA 4.062 62.181 58.200 -0.135 0.000 0.999 36 S CB -0.180 62.938 63.200 -0.136 0.000 0.844 36 S HN -0.135 8.104 8.310 -0.118 0.000 0.459 37 L N 1.317 122.382 121.223 -0.263 0.000 1.989 37 L HA -0.387 nan 4.340 nan 0.000 0.211 37 L C 1.567 178.291 176.870 -0.243 0.000 1.071 37 L CA 3.242 57.875 54.840 -0.345 0.000 0.749 37 L CB -0.315 41.400 42.059 -0.573 0.000 0.890 37 L HN 0.040 8.105 8.230 -0.274 0.000 0.431 38 C N -0.832 118.346 119.300 -0.204 0.000 2.398 38 C HA -0.551 nan 4.460 nan 0.000 0.276 38 C C 2.004 177.016 174.990 0.037 0.000 1.222 38 C CA 4.314 63.290 59.018 -0.071 0.000 1.746 38 C CB -1.652 26.053 27.740 -0.059 0.000 2.039 38 C HN -0.021 8.067 8.230 -0.237 0.000 0.470 39 T N 1.737 116.279 114.554 -0.020 0.000 2.746 39 T HA -0.373 nan 4.350 nan 0.000 0.267 39 T C 1.854 176.542 174.700 -0.020 0.000 1.039 39 T CA 5.222 67.315 62.100 -0.012 0.000 1.142 39 T CB -0.456 68.389 68.868 -0.038 0.000 0.866 39 T HN -0.307 7.897 8.240 -0.060 0.000 0.444 40 A N 0.803 123.588 122.820 -0.059 0.000 1.930 40 A HA -0.157 nan 4.320 nan 0.000 0.217 40 A C 1.750 179.334 177.584 -0.001 0.000 1.175 40 A CA 3.169 55.169 52.037 -0.062 0.000 0.627 40 A CB -0.767 18.156 19.000 -0.129 0.000 0.815 40 A HN -0.206 7.887 8.150 -0.095 0.000 0.443 41 V N -0.674 119.271 119.914 0.052 0.000 2.427 41 V HA -0.494 nan 4.120 nan 0.000 0.248 41 V C 2.196 178.416 176.094 0.209 0.000 1.051 41 V CA 4.695 67.110 62.300 0.192 0.000 1.048 41 V CB -1.069 30.885 31.823 0.219 0.000 0.666 41 V HN 0.033 8.227 8.190 0.007 0.000 0.456 42 K N -0.771 119.723 120.400 0.156 0.000 2.097 42 K HA -0.352 nan 4.320 nan 0.000 0.205 42 K C 2.005 178.597 176.600 -0.013 0.000 1.050 42 K CA 3.792 60.111 56.287 0.053 0.000 0.938 42 K CB -0.282 32.224 32.500 0.009 0.000 0.718 42 K HN -0.223 8.121 8.250 0.158 0.000 0.442 43 A N -0.658 122.151 122.820 -0.018 0.000 1.929 43 A HA -0.152 nan 4.320 nan 0.000 0.216 43 A C 2.374 179.910 177.584 -0.080 0.000 1.176 43 A CA 2.889 54.897 52.037 -0.047 0.000 0.628 43 A CB -0.698 18.277 19.000 -0.042 0.000 0.816 43 A HN -0.430 7.719 8.150 -0.001 0.000 0.444 44 I N -1.913 118.602 120.570 -0.091 0.000 2.286 44 I HA -0.523 nan 4.170 nan 0.000 0.245 44 I C 1.645 177.525 176.117 -0.396 0.000 1.104 44 I CA 3.899 65.086 61.300 -0.189 0.000 1.397 44 I CB -0.172 37.755 38.000 -0.121 0.000 1.072 44 I HN 0.136 8.323 8.210 -0.039 0.000 0.417 45 S N -0.324 115.139 115.700 -0.396 0.000 2.365 45 S HA -0.412 nan 4.470 nan 0.000 0.225 45 S C 2.012 176.473 174.600 -0.231 0.000 1.039 45 S CA 4.222 62.175 58.200 -0.411 0.000 1.033 45 S CB -0.309 62.859 63.200 -0.053 0.000 0.887 45 S HN 0.133 8.334 8.310 -0.181 0.000 0.447 46 T N 3.440 117.910 114.554 -0.140 0.000 2.720 46 T HA -0.353 nan 4.350 nan 0.000 0.268 46 T C 1.487 176.130 174.700 -0.095 0.000 1.037 46 T CA 4.876 66.919 62.100 -0.095 0.000 1.144 46 T CB -0.617 68.209 68.868 -0.070 0.000 0.864 46 T HN -0.413 7.756 8.240 -0.119 0.000 0.444 47 A N 0.186 122.937 122.820 -0.116 0.000 1.969 47 A HA -0.107 nan 4.320 nan 0.000 0.218 47 A C 2.613 180.138 177.584 -0.097 0.000 1.169 47 A CA 2.871 54.853 52.037 -0.091 0.000 0.635 47 A CB -0.816 18.130 19.000 -0.089 0.000 0.810 47 A HN -0.523 7.456 8.150 -0.140 0.086 0.445 48 V N -0.257 119.555 119.914 -0.170 0.000 2.379 48 V HA -0.308 nan 4.120 nan 0.000 0.245 48 V C 2.090 178.136 176.094 -0.080 0.000 1.044 48 V CA 3.317 65.526 62.300 -0.151 0.000 1.036 48 V CB -0.307 31.324 31.823 -0.320 0.000 0.664 48 V HN 0.142 8.102 8.190 -0.246 0.083 0.453 49 R N -2.144 118.309 120.500 -0.079 0.000 2.357 49 R HA -0.086 nan 4.340 nan 0.000 0.202 49 R C -0.592 175.693 176.300 -0.024 0.000 1.047 49 R CA -0.722 55.356 56.100 -0.037 0.000 1.034 49 R CB -0.651 29.629 30.300 -0.033 0.000 0.875 49 R HN -0.138 8.062 8.270 -0.117 0.000 0.473 50 K N -4.884 115.502 120.400 -0.023 0.000 3.192 50 K HA -0.434 nan 4.320 nan 0.000 0.278 50 K C -1.008 175.597 176.600 0.007 0.000 1.164 50 K CA 0.212 56.497 56.287 -0.002 0.000 0.816 50 K CB -2.179 30.323 32.500 0.004 0.000 1.256 50 K HN -0.521 7.493 8.250 -0.038 0.213 0.497 51 A N -0.748 122.070 122.820 -0.003 0.000 2.488 51 A HA -0.018 nan 4.320 nan 0.000 0.249 51 A C 1.089 178.693 177.584 0.033 0.000 1.083 51 A CA 1.272 53.315 52.037 0.009 0.000 0.768 51 A CB -0.575 18.421 19.000 -0.006 0.000 1.017 51 A HN -0.561 7.579 8.150 -0.018 0.000 0.496 52 G N 3.744 112.585 108.800 0.069 0.000 2.176 52 G HA2 -0.310 nan 3.960 nan 0.000 0.253 52 G HA3 -0.310 nan 3.960 nan 0.000 0.253 52 G C 0.859 175.853 174.900 0.157 0.000 0.979 52 G CA 0.050 45.230 45.100 0.134 0.000 0.641 52 G HN 0.339 8.666 8.290 0.062 0.000 0.530 53 I N 1.959 122.600 120.570 0.118 0.000 2.264 53 I HA -0.418 nan 4.170 nan 0.000 0.248 53 I C 0.769 177.025 176.117 0.231 0.000 1.111 53 I CA 2.315 63.715 61.300 0.166 0.000 1.382 53 I CB -0.258 37.807 38.000 0.109 0.000 1.060 53 I HN -0.561 7.629 8.210 0.080 0.068 0.418 54 A N -0.985 121.911 122.820 0.127 0.000 1.948 54 A HA -0.390 nan 4.320 nan 0.000 0.220 54 A C 2.044 179.655 177.584 0.046 0.000 1.177 54 A CA 3.072 55.153 52.037 0.072 0.000 0.636 54 A CB -1.240 17.728 19.000 -0.053 0.000 0.815 54 A HN 0.342 8.541 8.150 0.082 0.000 0.449 55 H N -2.460 116.657 119.070 0.079 0.000 2.456 55 H HA -0.195 nan 4.556 nan 0.000 0.296 55 H C 2.802 178.144 175.328 0.023 0.000 1.079 55 H CA 3.462 59.535 56.048 0.043 0.000 1.322 55 H CB -0.041 29.734 29.762 0.021 0.000 1.388 55 H HN -0.521 7.846 8.280 0.193 0.029 0.538 56 L N -0.103 121.200 121.223 0.133 0.000 2.217 56 L HA -0.171 nan 4.340 nan 0.000 0.211 56 L C 0.908 177.640 176.870 -0.230 0.000 1.107 56 L CA 2.437 57.255 54.840 -0.037 0.000 0.783 56 L CB -0.047 41.978 42.059 -0.057 0.000 0.919 56 L HN -0.208 8.005 8.230 0.194 0.133 0.442 57 Y N -1.800 118.503 120.300 0.006 0.000 2.495 57 Y HA 0.011 nan 4.550 nan 0.000 0.293 57 Y C 0.083 175.972 175.900 -0.017 0.000 1.186 57 Y CA -0.237 57.858 58.100 -0.007 0.000 1.266 57 Y CB -0.713 37.739 38.460 -0.014 0.000 1.101 57 Y HN -0.776 7.531 8.280 0.269 0.135 0.517 58 G N -1.134 107.678 108.800 0.020 0.000 2.160 58 G HA2 -0.471 nan 3.960 nan 0.000 0.244 58 G HA3 -0.471 nan 3.960 nan 0.000 0.244 58 G C 0.598 175.495 174.900 -0.005 0.000 1.022 58 G CA 0.148 45.251 45.100 0.006 0.000 0.741 58 G HN -0.476 7.711 8.290 0.001 0.103 0.508 59 I N -1.041 119.502 120.570 -0.045 0.000 2.454 59 I HA -0.289 nan 4.170 nan 0.000 0.254 59 I C -0.422 175.645 176.117 -0.084 0.000 1.156 59 I CA 2.420 63.664 61.300 -0.094 0.000 1.433 59 I CB 0.084 37.963 38.000 -0.201 0.000 1.082 59 I HN -0.372 7.815 8.210 -0.039 0.000 0.432 60 A N -2.106 120.683 122.820 -0.052 0.000 2.701 60 A HA 0.192 nan 4.320 nan 0.000 0.297 60 A C -0.336 177.262 177.584 0.024 0.000 1.197 60 A CA -1.151 50.890 52.037 0.007 0.000 0.963 60 A CB -0.259 18.791 19.000 0.084 0.000 1.175 60 A HN -0.177 7.918 8.150 -0.038 0.032 0.531 61 G N 0.287 109.093 108.800 0.009 0.000 2.543 61 G HA2 -0.407 nan 3.960 nan 0.000 0.286 61 G HA3 -0.407 nan 3.960 nan 0.000 0.286 61 G C -0.673 174.235 174.900 0.014 0.000 1.153 61 G CA 0.931 46.036 45.100 0.009 0.000 0.968 61 G HN -0.469 7.742 8.290 -0.002 0.078 0.544 62 A N 0.462 123.290 122.820 0.014 0.000 1.895 62 A HA 0.306 nan 4.320 nan 0.000 0.198 62 A C 0.526 178.121 177.584 0.018 0.000 1.709 62 A CA 0.892 52.937 52.037 0.013 0.000 1.194 62 A CB 1.156 20.156 19.000 -0.000 0.000 1.260 62 A HN 0.337 8.495 8.150 0.014 0.000 0.441 71 K N 1.567 121.964 120.400 -0.005 0.000 6.195 71 K HA -0.169 nan 4.320 nan 0.000 0.682 71 K C -1.725 174.876 176.600 0.001 0.000 1.565 71 K CA 0.418 56.703 56.287 -0.003 0.000 1.637 71 K CB 0.015 32.511 32.500 -0.006 0.000 1.930 71 K HN 0.018 8.264 8.250 -0.006 0.000 0.344 72 K N 0.520 120.922 120.400 0.005 0.000 2.326 72 K HA -0.025 nan 4.320 nan 0.000 0.275 72 K C 0.574 177.180 176.600 0.010 0.000 1.018 72 K CA -0.405 55.888 56.287 0.010 0.000 0.962 72 K CB 0.747 33.254 32.500 0.011 0.000 0.953 72 K HN -0.199 8.053 8.250 0.004 0.000 0.475 73 L N 3.027 124.257 121.223 0.012 0.000 2.089 73 L HA -0.425 nan 4.340 nan 0.000 0.213 73 L C 0.805 177.685 176.870 0.016 0.000 1.079 73 L CA 3.280 58.125 54.840 0.008 0.000 0.758 73 L CB -0.711 41.353 42.059 0.008 0.000 0.891 73 L HN 0.719 8.958 8.230 0.015 0.000 0.433 74 D N -3.557 116.857 120.400 0.025 0.000 2.183 74 D HA -0.198 nan 4.640 nan 0.000 0.203 74 D C 2.499 178.818 176.300 0.032 0.000 0.969 74 D CA 3.074 57.095 54.000 0.034 0.000 0.842 74 D CB -1.414 39.405 40.800 0.031 0.000 0.957 74 D HN 0.321 8.705 8.370 0.023 0.000 0.484 75 V N 0.808 120.734 119.914 0.021 0.000 2.379 75 V HA -0.255 nan 4.120 nan 0.000 0.245 75 V C 1.896 178.003 176.094 0.021 0.000 1.044 75 V CA 3.743 66.055 62.300 0.020 0.000 1.036 75 V CB -0.692 31.138 31.823 0.011 0.000 0.664 75 V HN -0.537 7.663 8.190 0.017 0.000 0.453 76 L N -0.755 120.476 121.223 0.013 0.000 2.017 76 L HA -0.391 nan 4.340 nan 0.000 0.208 76 L C 1.637 178.512 176.870 0.010 0.000 1.073 76 L CA 3.354 58.197 54.840 0.005 0.000 0.745 76 L CB -0.404 41.651 42.059 -0.007 0.000 0.894 76 L HN -0.149 8.087 8.230 0.011 0.000 0.432 77 S N -0.369 115.344 115.700 0.021 0.000 2.383 77 S HA -0.487 nan 4.470 nan 0.000 0.229 77 S C 2.051 176.692 174.600 0.069 0.000 1.030 77 S CA 3.985 62.208 58.200 0.038 0.000 1.002 77 S CB -0.518 62.721 63.200 0.066 0.000 0.829 77 S HN 0.139 8.460 8.310 0.019 0.000 0.467 78 N N 0.923 119.676 118.700 0.088 0.000 2.171 78 N HA -0.220 nan 4.740 nan 0.000 0.184 78 N C 1.610 177.184 175.510 0.106 0.000 1.021 78 N CA 2.967 56.106 53.050 0.148 0.000 0.854 78 N CB -0.054 38.497 38.487 0.108 0.000 0.994 78 N HN -0.458 7.860 8.380 0.067 0.102 0.426 79 D N 0.566 120.996 120.400 0.051 0.000 2.144 79 D HA -0.222 nan 4.640 nan 0.000 0.200 79 D C 2.717 179.011 176.300 -0.009 0.000 0.978 79 D CA 3.358 57.371 54.000 0.022 0.000 0.833 79 D CB -0.158 40.648 40.800 0.010 0.000 0.961 79 D HN -0.013 8.383 8.370 0.043 0.000 0.470 80 L N -0.338 120.873 121.223 -0.019 0.000 2.027 80 L HA -0.326 nan 4.340 nan 0.000 0.206 80 L C 1.995 178.808 176.870 -0.094 0.000 1.074 80 L CA 3.327 58.138 54.840 -0.049 0.000 0.745 80 L CB -0.026 42.006 42.059 -0.044 0.000 0.898 80 L HN 0.082 8.309 8.230 -0.005 0.000 0.433 81 V N -0.107 119.729 119.914 -0.129 0.000 2.295 81 V HA -0.494 nan 4.120 nan 0.000 0.246 81 V C 2.175 178.077 176.094 -0.320 0.000 1.049 81 V CA 4.572 66.682 62.300 -0.317 0.000 1.024 81 V CB -0.729 30.729 31.823 -0.607 0.000 0.648 81 V HN -0.349 7.800 8.190 -0.070 0.000 0.447 82 I N -1.477 118.999 120.570 -0.157 0.000 2.226 82 I HA -0.642 nan 4.170 nan 0.000 0.245 82 I C 1.675 177.741 176.117 -0.085 0.000 1.100 82 I CA 4.529 65.792 61.300 -0.061 0.000 1.374 82 I CB -0.477 37.569 38.000 0.076 0.000 1.057 82 I HN -0.188 7.986 8.210 -0.060 0.000 0.413 83 N N 0.188 118.842 118.700 -0.077 0.000 2.135 83 N HA -0.217 nan 4.740 nan 0.000 0.186 83 N C 2.430 177.874 175.510 -0.110 0.000 1.027 83 N CA 4.037 57.040 53.050 -0.080 0.000 0.849 83 N CB 0.518 38.971 38.487 -0.058 0.000 1.002 83 N HN -0.632 7.709 8.380 -0.066 0.000 0.425 84 V N 0.573 120.415 119.914 -0.120 0.000 2.515 84 V HA -0.289 nan 4.120 nan 0.000 0.250 84 V C 1.412 177.410 176.094 -0.160 0.000 1.058 84 V CA 3.584 65.807 62.300 -0.128 0.000 1.064 84 V CB -0.706 31.044 31.823 -0.121 0.000 0.675 84 V HN -0.159 7.960 8.190 -0.117 0.000 0.461 85 L N -3.471 117.640 121.223 -0.188 0.000 2.109 85 L HA -0.301 nan 4.340 nan 0.000 0.207 85 L C 2.144 178.909 176.870 -0.175 0.000 1.086 85 L CA 2.760 57.487 54.840 -0.188 0.000 0.760 85 L CB -0.344 41.584 42.059 -0.218 0.000 0.910 85 L HN -0.133 7.975 8.230 -0.202 0.000 0.437 86 K N 0.402 120.700 120.400 -0.170 0.000 2.057 86 K HA -0.375 nan 4.320 nan 0.000 0.207 86 K C 2.836 179.199 176.600 -0.394 0.000 1.049 86 K CA 3.766 59.924 56.287 -0.215 0.000 0.931 86 K CB -0.288 32.116 32.500 -0.159 0.000 0.714 86 K HN 0.451 8.508 8.250 -0.145 0.106 0.440 87 S N -0.548 114.949 115.700 -0.339 0.000 2.537 87 S HA -0.204 nan 4.470 nan 0.000 0.240 87 S C 0.822 175.165 174.600 -0.429 0.000 0.981 87 S CA 2.791 60.745 58.200 -0.409 0.000 0.948 87 S CB -0.422 62.676 63.200 -0.170 0.000 0.759 87 S HN -0.236 7.936 8.310 -0.230 0.000 0.531 88 S N 0.162 115.669 115.700 -0.322 0.000 2.496 88 S HA -0.100 nan 4.470 nan 0.000 0.224 88 S C 0.192 174.800 174.600 0.014 0.000 0.996 88 S CA 1.174 59.306 58.200 -0.114 0.000 0.927 88 S CB 0.772 63.922 63.200 -0.083 0.000 0.774 88 S HN -0.484 7.462 8.310 -0.305 0.180 0.524 89 F N -2.052 117.900 119.950 0.002 0.000 3.034 89 F HA -0.403 nan 4.527 nan 0.000 0.286 89 F C -0.946 174.877 175.800 0.037 0.000 0.804 89 F CA 0.699 58.708 58.000 0.015 0.000 1.161 89 F CB -2.675 36.331 39.000 0.009 0.000 1.317 89 F HN -0.461 7.416 8.300 -0.635 0.042 0.453 90 A N -4.626 118.247 122.820 0.089 0.000 2.469 90 A HA 0.282 nan 4.320 nan 0.000 0.245 90 A C -1.477 176.216 177.584 0.180 0.000 1.221 90 A CA -0.128 52.004 52.037 0.158 0.000 0.946 90 A CB 2.376 21.454 19.000 0.130 0.000 1.049 90 A HN -0.473 7.641 8.150 -0.006 0.032 0.529 91 T N -5.444 109.164 114.554 0.090 0.000 2.908 91 T HA 0.673 nan 4.350 nan 0.000 0.290 91 T C 0.367 175.104 174.700 0.061 0.000 1.034 91 T CA -2.028 60.130 62.100 0.098 0.000 1.010 91 T CB 2.748 71.654 68.868 0.062 0.000 1.068 91 T HN -0.525 7.734 8.240 0.033 0.000 0.481 92 C N -0.935 118.402 119.300 0.062 0.000 3.123 92 C HA 0.569 nan 4.460 nan 0.000 0.399 92 C C -0.925 174.093 174.990 0.045 0.000 1.320 92 C CA -0.470 58.572 59.018 0.040 0.000 1.949 92 C CB 1.424 29.179 27.740 0.023 0.000 2.692 92 C HN 0.642 8.921 8.230 0.081 0.000 0.623 93 V N 0.835 120.790 119.914 0.067 0.000 2.638 93 V HA 0.687 nan 4.120 nan 0.000 0.306 93 V C -2.504 173.659 176.094 0.115 0.000 1.052 93 V CA -0.457 61.887 62.300 0.073 0.000 0.885 93 V CB 2.644 34.502 31.823 0.059 0.000 0.999 93 V HN -0.850 7.391 8.190 0.085 0.000 0.424 94 L N 5.297 126.595 121.223 0.125 0.000 2.362 94 L HA 0.817 nan 4.340 nan 0.000 0.275 94 L C -1.713 175.234 176.870 0.129 0.000 0.998 94 L CA -1.035 53.929 54.840 0.207 0.000 0.820 94 L CB 3.261 45.484 42.059 0.274 0.000 1.270 94 L HN 0.555 8.842 8.230 0.095 0.000 0.415 95 V N 4.481 124.436 119.914 0.069 0.000 2.444 95 V HA 0.437 nan 4.120 nan 0.000 0.294 95 V C -1.352 174.484 176.094 -0.429 0.000 1.022 95 V CA -0.704 61.550 62.300 -0.076 0.000 0.850 95 V CB 2.794 34.633 31.823 0.026 0.000 0.992 95 V HN 0.569 8.853 8.190 0.157 0.000 0.426 96 T N 8.672 122.910 114.554 -0.527 0.000 2.888 96 T HA 0.493 nan 4.350 nan 0.000 0.284 96 T C 0.352 174.646 174.700 -0.678 0.000 1.017 96 T CA -1.126 60.422 62.100 -0.921 0.000 1.022 96 T CB 1.871 70.322 68.868 -0.695 0.000 1.013 96 T HN 0.291 8.366 8.240 -0.275 0.000 0.465 97 E N 5.006 124.594 120.200 -1.019 0.000 2.085 97 E HA -0.362 nan 4.350 nan 0.000 0.194 97 E C 0.367 176.784 176.600 -0.305 0.000 0.994 97 E CA 3.206 59.121 56.400 -0.809 0.000 0.801 97 E CB -0.005 29.302 29.700 -0.654 0.000 0.743 97 E HN 0.169 7.838 8.360 -1.152 0.000 0.453 98 E N -4.291 115.756 120.200 -0.256 0.000 2.478 98 E HA -0.082 nan 4.350 nan 0.000 0.198 98 E C -0.578 175.962 176.600 -0.099 0.000 1.046 98 E CA 0.667 56.986 56.400 -0.135 0.000 0.870 98 E CB 0.118 29.770 29.700 -0.081 0.000 0.818 98 E HN 0.169 8.327 8.360 -0.328 0.005 0.527 99 D N -0.159 120.193 120.400 -0.079 0.000 2.505 99 D HA 0.219 nan 4.640 nan 0.000 0.249 99 D C -0.643 175.708 176.300 0.084 0.000 1.082 99 D CA -0.476 53.519 54.000 -0.008 0.000 0.839 99 D CB 2.406 43.202 40.800 -0.007 0.000 1.317 99 D HN -0.375 7.778 8.370 -0.083 0.167 0.497 100 K N 4.084 124.509 120.400 0.041 0.000 2.074 100 K HA -0.360 nan 4.320 nan 0.000 0.209 100 K C -0.049 176.662 176.600 0.185 0.000 1.048 100 K CA 2.816 59.147 56.287 0.072 0.000 0.926 100 K CB 0.416 32.931 32.500 0.024 0.000 0.713 100 K HN 0.554 8.809 8.250 0.008 0.000 0.444 101 N N -3.336 115.433 118.700 0.116 0.000 2.381 101 N HA 0.131 nan 4.740 nan 0.000 0.294 101 N C -1.449 174.092 175.510 0.051 0.000 1.216 101 N CA -0.829 52.270 53.050 0.083 0.000 0.803 101 N CB 3.033 41.549 38.487 0.048 0.000 1.372 101 N HN -0.542 7.879 8.380 0.079 0.007 0.500 102 A N -0.217 122.616 122.820 0.021 0.000 2.462 102 A HA 0.025 nan 4.320 nan 0.000 0.243 102 A C -0.248 177.353 177.584 0.028 0.000 1.076 102 A CA 0.393 52.438 52.037 0.013 0.000 0.773 102 A CB 0.703 19.706 19.000 0.004 0.000 1.010 102 A HN 0.073 8.416 8.150 0.015 -0.184 0.493 103 I N 2.934 123.529 120.570 0.040 0.000 2.315 103 I HA 0.087 nan 4.170 nan 0.000 0.291 103 I C -1.129 175.014 176.117 0.043 0.000 1.006 103 I CA -0.157 61.170 61.300 0.046 0.000 1.265 103 I CB 1.458 39.498 38.000 0.066 0.000 1.387 103 I HN 0.417 8.655 8.210 0.047 0.000 0.475 104 I N 7.266 127.854 120.570 0.031 0.000 2.315 104 I HA 0.197 nan 4.170 nan 0.000 0.291 104 I C -0.400 175.730 176.117 0.022 0.000 1.006 104 I CA -2.130 59.185 61.300 0.026 0.000 1.265 104 I CB -0.480 37.531 38.000 0.019 0.000 1.387 104 I HN 0.105 8.331 8.210 0.027 0.000 0.475 105 V N 8.457 128.383 119.914 0.021 0.000 2.637 105 V HA -0.065 nan 4.120 nan 0.000 0.296 105 V C 0.006 176.107 176.094 0.010 0.000 1.046 105 V CA 0.038 62.343 62.300 0.008 0.000 1.066 105 V CB 0.252 32.075 31.823 -0.000 0.000 0.968 105 V HN 0.587 8.685 8.190 0.026 0.108 0.483 106 E N 6.923 127.127 120.200 0.007 0.000 2.568 106 E HA -0.119 nan 4.350 nan 0.000 0.262 106 E C -0.555 176.062 176.600 0.028 0.000 0.961 106 E CA -0.184 56.225 56.400 0.016 0.000 0.945 106 E CB -0.822 28.888 29.700 0.016 0.000 0.924 106 E HN 0.346 8.706 8.360 -0.001 0.000 0.467 107 P HA -0.218 nan 4.420 nan 0.000 0.218 107 P C 1.366 178.706 177.300 0.067 0.000 1.146 107 P CA 2.595 65.720 63.100 0.041 0.000 0.813 107 P CB 0.003 31.722 31.700 0.031 0.000 0.778 108 E N -0.577 119.670 120.200 0.078 0.000 2.204 108 E HA -0.143 nan 4.350 nan 0.000 0.194 108 E C 1.293 178.037 176.600 0.239 0.000 0.989 108 E CA 2.457 58.934 56.400 0.127 0.000 0.824 108 E CB -0.579 29.194 29.700 0.121 0.000 0.756 108 E HN 0.609 8.963 8.360 0.061 0.042 0.477 109 K N -3.911 116.581 120.400 0.153 0.000 2.399 109 K HA 0.208 nan 4.320 nan 0.000 0.204 109 K C -1.410 175.228 176.600 0.063 0.000 1.023 109 K CA -1.000 55.333 56.287 0.076 0.000 1.127 109 K CB 0.854 33.223 32.500 -0.218 0.000 0.856 109 K HN -0.158 8.003 8.250 0.082 0.138 0.514 110 R N -0.306 120.255 120.500 0.102 0.000 2.389 110 R HA -0.137 nan 4.340 nan 0.000 0.295 110 R C -0.443 175.912 176.300 0.092 0.000 1.075 110 R CA 0.497 56.638 56.100 0.069 0.000 1.005 110 R CB 0.705 31.035 30.300 0.051 0.000 0.987 110 R HN -0.841 7.336 8.270 0.126 0.169 0.452 111 G N 5.052 113.897 108.800 0.075 0.000 3.262 111 G HA2 0.497 nan 3.960 nan 0.000 0.229 111 G HA3 0.497 nan 3.960 nan 0.000 0.229 111 G C -1.561 173.351 174.900 0.020 0.000 1.280 111 G CA -0.678 44.469 45.100 0.079 0.000 0.951 111 G HN -0.050 8.155 8.290 0.058 0.120 0.589 112 K N -3.180 117.190 120.400 -0.051 0.000 2.358 112 K HA 0.249 nan 4.320 nan 0.000 0.197 112 K C -0.834 175.580 176.600 -0.310 0.000 1.025 112 K CA 0.324 56.481 56.287 -0.216 0.000 1.104 112 K CB 1.531 33.819 32.500 -0.354 0.000 0.855 112 K HN 0.181 8.717 8.250 0.004 -0.283 0.531 113 Y N -0.859 119.466 120.300 0.041 0.000 2.376 113 Y HA 0.451 nan 4.550 nan 0.000 0.325 113 Y C -1.250 174.694 175.900 0.073 0.000 1.199 113 Y CA -0.050 58.084 58.100 0.056 0.000 1.206 113 Y CB 2.390 40.872 38.460 0.037 0.000 1.229 113 Y HN -0.340 8.042 8.280 0.170 0.000 0.480 114 V N 1.051 121.135 119.914 0.285 0.000 2.448 114 V HA 0.561 nan 4.120 nan 0.000 0.295 114 V C -1.595 174.665 176.094 0.277 0.000 1.025 114 V CA -0.744 61.702 62.300 0.244 0.000 0.859 114 V CB 1.240 33.211 31.823 0.246 0.000 0.988 114 V HN 0.787 9.098 8.190 0.365 0.098 0.431 115 V N 6.596 126.657 119.914 0.246 0.000 2.444 115 V HA 0.626 nan 4.120 nan 0.000 0.294 115 V C -1.358 174.952 176.094 0.360 0.000 1.022 115 V CA -1.586 60.869 62.300 0.258 0.000 0.850 115 V CB 2.231 34.166 31.823 0.187 0.000 0.992 115 V HN 0.316 8.645 8.190 0.231 0.000 0.426 116 C N 7.756 127.254 119.300 0.329 0.000 2.273 116 C HA 0.970 nan 4.460 nan 0.000 0.328 116 C C -1.353 173.858 174.990 0.369 0.000 1.275 116 C CA -1.466 57.732 59.018 0.300 0.000 1.704 116 C CB -0.317 27.588 27.740 0.275 0.000 2.326 116 C HN 0.682 9.066 8.230 0.257 0.000 0.517 117 F N 2.021 122.043 119.950 0.120 0.000 2.631 117 F HA 0.641 nan 4.527 nan 0.000 0.308 117 F C -3.072 172.683 175.800 -0.075 0.000 1.097 117 F CA -2.445 55.611 58.000 0.093 0.000 0.952 117 F CB 2.782 41.845 39.000 0.105 0.000 1.307 117 F HN 0.988 9.050 8.300 -0.397 0.000 0.450 118 D N 1.351 121.813 120.400 0.103 0.000 2.441 118 D HA 0.596 nan 4.640 nan 0.000 0.231 118 D C -1.094 175.308 176.300 0.170 0.000 1.073 118 D CA -3.810 50.175 54.000 -0.026 0.000 0.850 118 D CB 2.086 42.924 40.800 0.063 0.000 1.062 118 D HN 0.413 8.828 8.370 0.260 0.112 0.524 119 P HA -0.002 nan 4.420 nan 0.000 0.220 119 P C -1.683 175.738 177.300 0.202 0.000 1.152 119 P CA 1.443 64.710 63.100 0.278 0.000 0.812 119 P CB 0.662 32.534 31.700 0.286 0.000 0.792 120 L N -3.330 117.978 121.223 0.141 0.000 2.617 120 L HA 0.210 nan 4.340 nan 0.000 0.259 120 L C -2.550 174.378 176.870 0.096 0.000 0.995 120 L CA -0.098 54.829 54.840 0.146 0.000 0.899 120 L CB 2.040 44.171 42.059 0.121 0.000 1.181 120 L HN -0.864 7.424 8.230 0.098 0.000 0.437 121 D N 5.812 126.264 120.400 0.087 0.000 2.264 121 D HA 0.180 nan 4.640 nan 0.000 0.250 121 D C -0.352 175.969 176.300 0.035 0.000 1.113 121 D CA -0.507 53.522 54.000 0.048 0.000 0.871 121 D CB 1.692 42.505 40.800 0.020 0.000 1.167 121 D HN 0.707 9.035 8.370 0.107 0.106 0.447 122 G N 4.757 113.578 108.800 0.035 0.000 2.953 122 G HA2 -0.242 nan 3.960 nan 0.000 0.203 122 G HA3 -0.242 nan 3.960 nan 0.000 0.203 122 G C 0.038 174.965 174.900 0.045 0.000 1.094 122 G CA -0.118 45.000 45.100 0.029 0.000 1.016 122 G HN 0.237 8.553 8.290 0.043 0.000 0.535 123 S N 1.073 116.803 115.700 0.050 0.000 2.370 123 S HA -0.307 nan 4.470 nan 0.000 0.226 123 S C 1.579 176.209 174.600 0.050 0.000 1.033 123 S CA 2.739 60.968 58.200 0.049 0.000 1.011 123 S CB -0.572 62.655 63.200 0.045 0.000 0.852 123 S HN 0.369 8.710 8.310 0.052 0.000 0.457 124 S N 0.475 116.210 115.700 0.058 0.000 2.447 124 S HA -0.193 nan 4.470 nan 0.000 0.233 124 S C 1.146 175.776 174.600 0.050 0.000 1.006 124 S CA 2.562 60.799 58.200 0.060 0.000 0.957 124 S CB -0.370 62.878 63.200 0.081 0.000 0.773 124 S HN 0.480 8.830 8.310 0.066 0.000 0.507 125 N N 0.836 119.563 118.700 0.044 0.000 2.336 125 N HA 0.144 nan 4.740 nan 0.000 0.189 125 N C 0.681 176.214 175.510 0.039 0.000 1.113 125 N CA 0.374 53.446 53.050 0.036 0.000 0.858 125 N CB 0.597 39.097 38.487 0.023 0.000 0.970 125 N HN -0.687 7.574 8.380 0.044 0.146 0.471 126 I N 0.113 120.708 120.570 0.042 0.000 2.202 126 I HA -0.429 nan 4.170 nan 0.000 0.242 126 I C 1.400 177.539 176.117 0.037 0.000 1.091 126 I CA 4.249 65.575 61.300 0.043 0.000 1.368 126 I CB -0.109 37.917 38.000 0.043 0.000 1.058 126 I HN -0.769 7.409 8.210 0.043 0.058 0.410 127 D N -0.433 119.988 120.400 0.035 0.000 2.234 127 D HA -0.116 nan 4.640 nan 0.000 0.205 127 D C 0.766 177.084 176.300 0.029 0.000 0.962 127 D CA 2.522 56.541 54.000 0.033 0.000 0.855 127 D CB -0.362 40.458 40.800 0.033 0.000 0.951 127 D HN 0.330 8.722 8.370 0.037 0.000 0.500 128 C N -4.391 114.926 119.300 0.029 0.000 2.625 128 C HA 0.283 nan 4.460 nan 0.000 0.285 128 C C 0.509 175.514 174.990 0.024 0.000 1.279 128 C CA -0.832 58.201 59.018 0.025 0.000 1.698 128 C CB -0.605 27.151 27.740 0.026 0.000 1.821 128 C HN -0.187 8.062 8.230 0.032 0.000 0.600 129 L N -3.888 117.351 121.223 0.027 0.000 4.089 129 L HA -0.515 nan 4.340 nan 0.000 0.408 129 L C -0.513 176.375 176.870 0.029 0.000 1.184 129 L CA 0.465 55.322 54.840 0.028 0.000 0.947 129 L CB -2.503 39.569 42.059 0.021 0.000 2.066 129 L HN -0.469 7.711 8.230 0.030 0.068 0.851 130 V N -1.358 118.573 119.914 0.028 0.000 2.953 130 V HA 0.079 nan 4.120 nan 0.000 0.304 130 V C 0.550 176.661 176.094 0.028 0.000 1.073 130 V CA -0.464 61.849 62.300 0.022 0.000 1.064 130 V CB 1.103 32.934 31.823 0.014 0.000 1.047 130 V HN -0.737 7.448 8.190 0.029 0.022 0.478 131 S N 3.869 119.581 115.700 0.020 0.000 2.642 131 S HA -0.073 nan 4.470 nan 0.000 0.308 131 S C -0.831 173.782 174.600 0.020 0.000 1.255 131 S CA 1.464 59.677 58.200 0.023 0.000 1.057 131 S CB -0.048 63.147 63.200 -0.009 0.000 0.785 131 S HN 0.144 8.462 8.310 0.012 0.000 0.500 132 I N -2.551 118.060 120.570 0.067 0.000 3.239 132 I HA 0.975 nan 4.170 nan 0.000 0.314 132 I C -1.426 174.724 176.117 0.055 0.000 1.126 132 I CA -2.559 58.789 61.300 0.080 0.000 0.973 132 I CB 4.096 42.181 38.000 0.142 0.000 1.252 132 I HN -0.385 7.894 8.210 0.116 0.000 0.463 133 G N -2.227 106.591 108.800 0.029 0.000 2.495 133 G HA2 0.400 nan 3.960 nan 0.000 0.294 133 G HA3 0.400 nan 3.960 nan 0.000 0.294 133 G C -2.776 172.125 174.900 0.002 0.000 1.397 133 G CA 0.261 45.238 45.100 -0.205 0.000 0.790 133 G HN -0.508 7.831 8.290 0.081 0.000 0.486 134 T N 1.508 116.066 114.554 0.006 0.000 2.863 134 T HA 0.860 nan 4.350 nan 0.000 0.285 134 T C -1.199 173.621 174.700 0.199 0.000 1.009 134 T CA -0.527 61.681 62.100 0.179 0.000 0.989 134 T CB 2.087 71.115 68.868 0.265 0.000 1.004 134 T HN 0.387 8.451 8.240 -0.117 0.106 0.455 135 I N 4.252 124.950 120.570 0.215 0.000 2.509 135 I HA 0.956 nan 4.170 nan 0.000 0.293 135 I C -1.954 174.299 176.117 0.228 0.000 1.020 135 I CA -1.343 60.042 61.300 0.142 0.000 1.088 135 I CB 3.191 41.242 38.000 0.085 0.000 1.267 135 I HN 0.755 8.999 8.210 0.237 0.108 0.430 136 F N 2.451 122.478 119.950 0.128 0.000 2.613 136 F HA 0.915 nan 4.527 nan 0.000 0.310 136 F C -2.207 173.609 175.800 0.026 0.000 1.085 136 F CA -2.510 55.559 58.000 0.115 0.000 0.945 136 F CB 3.031 42.067 39.000 0.060 0.000 1.298 136 F HN 0.748 8.707 8.300 -0.568 0.000 0.455 137 G N -0.880 107.990 108.800 0.118 0.000 2.638 137 G HA2 0.772 nan 3.960 nan 0.000 0.302 137 G HA3 0.772 nan 3.960 nan 0.000 0.302 137 G C -2.911 171.931 174.900 -0.096 0.000 1.365 137 G CA -0.963 44.069 45.100 -0.114 0.000 0.987 137 G HN 0.683 9.112 8.290 0.232 0.000 0.495 138 I N 2.825 123.282 120.570 -0.188 0.000 2.406 138 I HA 0.707 nan 4.170 nan 0.000 0.290 138 I C -1.735 174.288 176.117 -0.157 0.000 0.999 138 I CA -1.200 60.048 61.300 -0.086 0.000 1.124 138 I CB 2.624 40.605 38.000 -0.032 0.000 1.289 138 I HN 0.795 8.842 8.210 -0.272 0.000 0.441 139 Y N 5.233 125.611 120.300 0.130 0.000 2.487 139 Y HA 0.497 nan 4.550 nan 0.000 0.337 139 Y C -1.484 174.526 175.900 0.183 0.000 1.076 139 Y CA -1.963 56.205 58.100 0.113 0.000 1.115 139 Y CB 2.815 41.311 38.460 0.061 0.000 1.235 139 Y HN 1.017 9.350 8.280 0.269 0.108 0.468 140 R N 1.755 122.428 120.500 0.289 0.000 2.308 140 R HA 0.248 nan 4.340 nan 0.000 0.305 140 R C -0.971 175.324 176.300 -0.008 0.000 1.053 140 R CA -0.761 55.353 56.100 0.024 0.000 0.957 140 R CB 1.259 31.565 30.300 0.011 0.000 1.022 140 R HN 0.559 9.007 8.270 0.296 0.000 0.461 141 K N 6.451 126.797 120.400 -0.091 0.000 2.412 141 K HA -0.157 nan 4.320 nan 0.000 0.281 141 K C -0.610 175.949 176.600 -0.069 0.000 1.027 141 K CA 0.749 56.999 56.287 -0.062 0.000 0.989 141 K CB 0.344 32.804 32.500 -0.066 0.000 0.935 141 K HN 0.431 8.561 8.250 -0.200 0.000 0.475 142 N N 5.768 124.437 118.700 -0.052 0.000 2.454 142 N HA 0.098 nan 4.740 nan 0.000 0.177 142 N C 0.472 175.958 175.510 -0.039 0.000 1.049 142 N CA 0.665 53.689 53.050 -0.044 0.000 0.887 142 N CB 0.763 39.227 38.487 -0.040 0.000 1.095 142 N HN 0.591 8.938 8.380 -0.055 0.000 0.446 143 S N -0.234 115.442 115.700 -0.040 0.000 2.580 143 S HA 0.025 nan 4.470 nan 0.000 0.266 143 S C 0.478 175.061 174.600 -0.029 0.000 1.354 143 S CA 1.347 59.527 58.200 -0.032 0.000 1.008 143 S CB 0.664 63.845 63.200 -0.031 0.000 0.898 143 S HN -0.387 8.055 8.310 -0.045 -0.159 0.555 144 T N -4.973 109.567 114.554 -0.023 0.000 3.105 144 T HA 0.181 nan 4.350 nan 0.000 0.253 144 T C -0.781 173.909 174.700 -0.016 0.000 1.047 144 T CA -0.377 61.712 62.100 -0.019 0.000 0.944 144 T CB -0.128 68.731 68.868 -0.016 0.000 1.016 144 T HN 0.117 8.344 8.240 -0.021 0.000 0.544 145 D N 3.081 123.471 120.400 -0.017 0.000 2.411 145 D HA 0.029 nan 4.640 nan 0.000 0.251 145 D C -0.467 175.826 176.300 -0.012 0.000 1.201 145 D CA -0.274 53.718 54.000 -0.014 0.000 0.996 145 D CB 1.112 41.904 40.800 -0.015 0.000 1.101 145 D HN -0.554 7.714 8.370 -0.020 0.090 0.504 146 E N 0.241 120.436 120.200 -0.008 0.000 2.452 146 E HA 0.016 nan 4.350 nan 0.000 0.261 146 E C -1.459 175.138 176.600 -0.006 0.000 0.987 146 E CA -1.215 55.182 56.400 -0.005 0.000 0.926 146 E CB 0.180 29.878 29.700 -0.002 0.000 0.934 146 E HN 0.166 8.521 8.360 -0.008 0.000 0.452 147 P HA -0.026 nan 4.420 nan 0.000 0.266 147 P C -1.361 175.939 177.300 -0.001 0.000 1.195 147 P CA 0.292 63.390 63.100 -0.002 0.000 0.768 147 P CB 0.258 31.961 31.700 0.005 0.000 0.838 148 S N 3.856 119.553 115.700 -0.005 0.000 2.672 148 S HA 0.273 nan 4.470 nan 0.000 0.271 148 S C 0.631 175.225 174.600 -0.010 0.000 1.171 148 S CA -1.722 56.475 58.200 -0.006 0.000 0.817 148 S CB 2.286 65.479 63.200 -0.011 0.000 1.150 148 S HN -0.182 8.330 8.310 -0.008 -0.207 0.478 149 E N 2.737 122.929 120.200 -0.013 0.000 2.114 149 E HA -0.368 nan 4.350 nan 0.000 0.199 149 E C 1.671 178.248 176.600 -0.039 0.000 1.008 149 E CA 3.588 59.974 56.400 -0.023 0.000 0.810 149 E CB -0.476 29.208 29.700 -0.026 0.000 0.739 149 E HN 0.567 8.921 8.360 -0.009 0.000 0.456 150 K N -1.382 118.995 120.400 -0.039 0.000 2.160 150 K HA -0.267 nan 4.320 nan 0.000 0.206 150 K C 2.368 178.923 176.600 -0.075 0.000 1.047 150 K CA 2.708 58.963 56.287 -0.054 0.000 0.930 150 K CB -0.475 32.000 32.500 -0.042 0.000 0.720 150 K HN 0.094 8.310 8.250 -0.030 0.016 0.450 151 D N -1.227 119.135 120.400 -0.064 0.000 2.348 151 D HA -0.091 nan 4.640 nan 0.000 0.216 151 D C 0.474 176.694 176.300 -0.133 0.000 0.970 151 D CA 2.213 56.163 54.000 -0.084 0.000 0.889 151 D CB -0.231 40.543 40.800 -0.043 0.000 0.912 151 D HN -0.300 7.910 8.370 -0.043 0.135 0.524 152 A N -2.389 120.370 122.820 -0.101 0.000 2.072 152 A HA 0.058 nan 4.320 nan 0.000 0.216 152 A C 0.429 177.882 177.584 -0.218 0.000 1.156 152 A CA 1.223 53.195 52.037 -0.108 0.000 0.701 152 A CB 1.016 20.013 19.000 -0.005 0.000 0.816 152 A HN -0.196 7.754 8.150 -0.068 0.159 0.458 153 L N -0.811 120.301 121.223 -0.185 0.000 2.480 153 L HA -0.057 nan 4.340 nan 0.000 0.243 153 L C -0.828 175.912 176.870 -0.217 0.000 1.315 153 L CA -0.353 54.389 54.840 -0.163 0.000 1.231 153 L CB -1.916 40.081 42.059 -0.103 0.000 1.444 153 L HN -0.558 7.414 8.230 -0.153 0.166 0.409 154 Q N 1.000 120.577 119.800 -0.371 0.000 2.342 154 Q HA 0.473 nan 4.340 nan 0.000 0.267 154 Q C -2.106 173.799 176.000 -0.159 0.000 1.038 154 Q CA -3.739 51.851 55.803 -0.354 0.000 0.832 154 Q CB 2.187 30.526 28.738 -0.664 0.000 1.323 154 Q HN -0.210 7.720 8.270 -0.478 0.053 0.448 155 P HA -0.138 nan 4.420 nan 0.000 0.268 155 P C 0.394 177.808 177.300 0.190 0.000 1.208 155 P CA 0.126 63.264 63.100 0.064 0.000 0.777 155 P CB 0.699 32.427 31.700 0.047 0.000 0.875 156 G N 0.513 109.425 108.800 0.188 0.000 2.470 156 G HA2 -0.353 nan 3.960 nan 0.000 0.220 156 G HA3 -0.353 nan 3.960 nan 0.000 0.220 156 G C 1.431 176.459 174.900 0.214 0.000 1.121 156 G CA 1.570 46.797 45.100 0.212 0.000 0.766 156 G HN 0.766 9.133 8.290 0.128 0.000 0.553 157 R N 1.006 121.615 120.500 0.182 0.000 2.193 157 R HA -0.234 nan 4.340 nan 0.000 0.229 157 R C 1.057 177.472 176.300 0.193 0.000 1.110 157 R CA 1.797 58.004 56.100 0.178 0.000 0.988 157 R CB -0.289 30.080 30.300 0.115 0.000 0.871 157 R HN -0.133 8.190 8.270 0.145 0.034 0.458 158 N N -3.096 115.732 118.700 0.214 0.000 2.370 158 N HA 0.006 nan 4.740 nan 0.000 0.198 158 N C -0.194 175.477 175.510 0.269 0.000 1.156 158 N CA -0.002 53.186 53.050 0.230 0.000 0.839 158 N CB 0.075 38.686 38.487 0.206 0.000 0.989 158 N HN -0.225 8.140 8.380 0.235 0.156 0.468 159 L N -0.213 121.055 121.223 0.075 0.000 2.416 159 L HA -0.153 nan 4.340 nan 0.000 0.272 159 L C -0.108 176.636 176.870 -0.211 0.000 1.161 159 L CA 0.868 55.528 54.840 -0.299 0.000 0.845 159 L CB 0.316 41.927 42.059 -0.747 0.000 1.119 159 L HN -0.755 7.453 8.230 0.096 0.080 0.464 160 V N 1.875 121.707 119.914 -0.138 0.000 2.446 160 V HA -0.000 nan 4.120 nan 0.000 0.244 160 V C -0.546 175.485 176.094 -0.106 0.000 1.039 160 V CA 1.726 64.009 62.300 -0.029 0.000 1.045 160 V CB 0.271 32.148 31.823 0.090 0.000 0.681 160 V HN 0.718 8.832 8.190 -0.127 0.000 0.459 161 A N -4.680 118.011 122.820 -0.216 0.000 2.594 161 A HA 0.539 nan 4.320 nan 0.000 0.295 161 A C -2.995 174.445 177.584 -0.240 0.000 1.071 161 A CA -0.887 51.066 52.037 -0.140 0.000 0.685 161 A CB 3.351 22.354 19.000 0.004 0.000 1.285 161 A HN -0.763 7.229 8.150 -0.264 0.000 0.405 162 A N -0.696 122.015 122.820 -0.181 0.000 2.606 162 A HA 1.027 nan 4.320 nan 0.000 0.293 162 A C -2.297 175.051 177.584 -0.395 0.000 1.082 162 A CA -1.178 50.673 52.037 -0.309 0.000 0.685 162 A CB 3.273 22.077 19.000 -0.325 0.000 1.284 162 A HN 0.801 8.941 8.150 -0.016 0.000 0.408 163 G N -2.543 105.685 108.800 -0.953 0.000 2.335 163 G HA2 0.614 nan 3.960 nan 0.000 0.291 163 G HA3 0.614 nan 3.960 nan 0.000 0.291 163 G C -3.407 170.966 174.900 -0.878 0.000 1.261 163 G CA 1.111 45.735 45.100 -0.795 0.000 0.871 163 G HN 0.024 7.577 8.290 -1.228 0.000 0.491 164 Y N -5.641 114.425 120.300 -0.389 0.000 2.656 164 Y HA 0.818 nan 4.550 nan 0.000 0.334 164 Y C -3.026 172.848 175.900 -0.043 0.000 1.179 164 Y CA -2.300 55.694 58.100 -0.177 0.000 1.050 164 Y CB 2.321 40.674 38.460 -0.177 0.000 1.308 164 Y HN -0.047 7.795 8.280 -0.731 0.000 0.456 165 A N -1.103 121.789 122.820 0.121 0.000 2.303 165 A HA 0.767 nan 4.320 nan 0.000 0.320 165 A C -2.725 174.688 177.584 -0.285 0.000 1.192 165 A CA -1.978 50.010 52.037 -0.083 0.000 0.821 165 A CB 1.865 20.817 19.000 -0.080 0.000 1.188 165 A HN 0.722 8.969 8.150 0.163 0.000 0.492 166 L N 4.388 125.457 121.223 -0.257 0.000 2.272 166 L HA 0.549 nan 4.340 nan 0.000 0.289 166 L C -2.032 174.606 176.870 -0.386 0.000 1.032 166 L CA -1.622 53.019 54.840 -0.332 0.000 0.810 166 L CB 2.482 44.416 42.059 -0.209 0.000 1.205 166 L HN 0.740 8.877 8.230 -0.155 0.000 0.422 167 Y N 7.001 127.322 120.300 0.036 0.000 2.802 167 Y HA 0.321 nan 4.550 nan 0.000 0.330 167 Y C -0.590 175.315 175.900 0.009 0.000 1.193 167 Y CA -1.902 56.215 58.100 0.028 0.000 1.427 167 Y CB -1.967 36.513 38.460 0.032 0.000 1.357 167 Y HN 0.728 8.726 8.280 -0.469 0.000 0.501 168 G N 1.571 110.418 108.800 0.077 0.000 3.194 168 G HA2 0.238 nan 3.960 nan 0.000 0.160 168 G HA3 0.238 nan 3.960 nan 0.000 0.160 168 G C 0.195 175.126 174.900 0.051 0.000 1.267 168 G CA -1.014 44.111 45.100 0.042 0.000 0.962 168 G HN -0.317 8.010 8.290 0.062 0.000 0.612 169 S N 0.776 116.496 115.700 0.034 0.000 2.399 169 S HA -0.126 nan 4.470 nan 0.000 0.231 169 S C 0.474 175.094 174.600 0.035 0.000 1.022 169 S CA 2.333 60.553 58.200 0.033 0.000 0.983 169 S CB 0.257 63.475 63.200 0.030 0.000 0.803 169 S HN 0.295 8.620 8.310 0.025 0.000 0.480 170 A N 0.355 123.196 122.820 0.035 0.000 2.485 170 A HA 0.275 nan 4.320 nan 0.000 0.292 170 A C -1.838 175.781 177.584 0.058 0.000 1.147 170 A CA -0.672 51.388 52.037 0.038 0.000 0.750 170 A CB 2.281 21.298 19.000 0.028 0.000 1.331 170 A HN -0.728 7.418 8.150 0.029 0.021 0.419 171 T N 1.318 115.923 114.554 0.085 0.000 2.767 171 T HA 0.524 nan 4.350 nan 0.000 0.288 171 T C -1.681 173.120 174.700 0.169 0.000 0.963 171 T CA 0.524 62.716 62.100 0.153 0.000 1.019 171 T CB 0.415 69.426 68.868 0.238 0.000 0.923 171 T HN 0.478 8.754 8.240 0.059 0.000 0.468 172 M N 6.955 126.621 119.600 0.111 0.000 2.393 172 M HA 0.808 nan 4.480 nan 0.000 0.299 172 M C -2.816 173.494 176.300 0.017 0.000 1.103 172 M CA -0.918 54.439 55.300 0.095 0.000 0.910 172 M CB 4.148 36.697 32.600 -0.084 0.000 1.659 172 M HN 0.418 8.721 8.290 0.022 0.000 0.445 173 L N 5.677 126.886 121.223 -0.022 0.000 2.307 173 L HA 0.780 nan 4.340 nan 0.000 0.284 173 L C -2.594 174.147 176.870 -0.215 0.000 1.023 173 L CA -1.012 53.681 54.840 -0.245 0.000 0.810 173 L CB 2.969 44.639 42.059 -0.649 0.000 1.231 173 L HN 0.604 8.899 8.230 0.108 0.000 0.423 174 V N 7.193 126.851 119.914 -0.426 0.000 2.409 174 V HA 0.691 nan 4.120 nan 0.000 0.291 174 V C -2.043 173.874 176.094 -0.295 0.000 1.020 174 V CA -1.295 60.752 62.300 -0.421 0.000 0.848 174 V CB 1.620 32.960 31.823 -0.805 0.000 0.990 174 V HN 0.748 8.594 8.190 -0.573 0.000 0.430 175 L N 8.649 129.827 121.223 -0.076 0.000 2.362 175 L HA 0.905 nan 4.340 nan 0.000 0.275 175 L C -2.806 174.099 176.870 0.058 0.000 0.998 175 L CA -1.477 53.382 54.840 0.030 0.000 0.820 175 L CB 4.402 46.525 42.059 0.106 0.000 1.270 175 L HN 0.694 8.904 8.230 -0.034 0.000 0.415 176 A N 6.057 128.934 122.820 0.094 0.000 2.330 176 A HA 0.917 nan 4.320 nan 0.000 0.313 176 A C -2.203 175.556 177.584 0.291 0.000 1.124 176 A CA -1.375 50.764 52.037 0.170 0.000 0.774 176 A CB 2.362 21.482 19.000 0.201 0.000 1.198 176 A HN 1.024 9.220 8.150 0.077 0.000 0.465 177 M N 2.751 122.504 119.600 0.254 0.000 2.791 177 M HA 0.586 nan 4.480 nan 0.000 0.286 177 M C 0.904 177.340 176.300 0.227 0.000 1.238 177 M CA -1.264 54.190 55.300 0.257 0.000 0.762 177 M CB 3.802 36.511 32.600 0.182 0.000 1.758 177 M HN 0.381 8.787 8.290 0.193 0.000 0.447 178 V N 1.284 121.312 119.914 0.190 0.000 2.324 178 V HA -0.457 nan 4.120 nan 0.000 0.250 178 V C 1.511 177.648 176.094 0.072 0.000 1.060 178 V CA 3.806 66.182 62.300 0.128 0.000 1.042 178 V CB -0.136 31.752 31.823 0.109 0.000 0.650 178 V HN 0.886 9.183 8.190 0.178 0.000 0.450 179 N N -3.367 115.382 118.700 0.083 0.000 2.289 179 N HA -0.196 nan 4.740 nan 0.000 0.184 179 N C 0.626 176.174 175.510 0.063 0.000 1.016 179 N CA 1.306 54.400 53.050 0.072 0.000 0.872 179 N CB 0.128 38.672 38.487 0.096 0.000 0.973 179 N HN 0.097 8.516 8.380 0.101 0.022 0.433 180 G N -1.817 107.021 108.800 0.063 0.000 2.325 180 G HA2 -0.186 nan 3.960 nan 0.000 0.285 180 G HA3 -0.186 nan 3.960 nan 0.000 0.285 180 G C -2.999 171.930 174.900 0.049 0.000 1.303 180 G CA -0.665 44.454 45.100 0.033 0.000 0.970 180 G HN -0.549 7.648 8.290 0.079 0.141 0.490 181 V N 0.660 120.581 119.914 0.011 0.000 2.459 181 V HA 0.573 nan 4.120 nan 0.000 0.295 181 V C -1.240 174.821 176.094 -0.054 0.000 1.029 181 V CA -1.565 60.728 62.300 -0.012 0.000 0.874 181 V CB 1.856 33.659 31.823 -0.033 0.000 0.985 181 V HN 0.348 8.536 8.190 -0.003 0.000 0.438 182 N N 5.920 124.560 118.700 -0.101 0.000 2.225 182 N HA 0.647 nan 4.740 nan 0.000 0.298 182 N C -2.144 173.145 175.510 -0.368 0.000 1.076 182 N CA -0.367 52.511 53.050 -0.287 0.000 0.792 182 N CB 4.994 43.216 38.487 -0.441 0.000 1.498 182 N HN 0.329 8.679 8.380 -0.051 0.000 0.474 183 C N 1.435 120.442 119.300 -0.488 0.000 2.303 183 C HA 0.848 nan 4.460 nan 0.000 0.326 183 C C -1.424 173.205 174.990 -0.600 0.000 1.285 183 C CA -0.615 58.177 59.018 -0.377 0.000 1.675 183 C CB 0.534 28.168 27.740 -0.176 0.000 2.289 183 C HN 0.927 8.866 8.230 -0.485 0.000 0.512 184 F N 3.968 123.843 119.950 -0.126 0.000 2.449 184 F HA 0.562 nan 4.527 nan 0.000 0.342 184 F C -1.803 174.088 175.800 0.152 0.000 1.127 184 F CA -1.683 56.301 58.000 -0.026 0.000 0.975 184 F CB 2.821 41.756 39.000 -0.108 0.000 1.146 184 F HN 1.070 9.361 8.300 -0.015 0.000 0.444 185 M N 4.331 124.087 119.600 0.259 0.000 2.188 185 M HA 0.533 nan 4.480 nan 0.000 0.357 185 M C -1.713 174.707 176.300 0.199 0.000 1.204 185 M CA -1.739 53.684 55.300 0.206 0.000 1.095 185 M CB 1.914 34.564 32.600 0.084 0.000 1.604 185 M HN 0.635 9.035 8.290 0.184 0.000 0.464 186 L N 6.948 128.192 121.223 0.035 0.000 2.410 186 L HA 0.187 nan 4.340 nan 0.000 0.273 186 L C -1.421 175.340 176.870 -0.181 0.000 1.144 186 L CA 0.366 54.974 54.840 -0.387 0.000 0.863 186 L CB 0.771 42.478 42.059 -0.587 0.000 1.140 186 L HN 0.707 9.014 8.230 0.128 0.000 0.463 187 D N 8.240 128.538 120.400 -0.170 0.000 2.428 187 D HA 0.351 nan 4.640 nan 0.000 0.221 187 D C -0.817 175.410 176.300 -0.123 0.000 1.123 187 D CA -3.346 50.596 54.000 -0.097 0.000 0.869 187 D CB 1.612 42.380 40.800 -0.055 0.000 1.032 187 D HN 0.222 8.471 8.370 -0.202 0.000 0.506 188 P HA -0.058 nan 4.420 nan 0.000 0.226 188 P C -0.121 177.138 177.300 -0.069 0.000 1.153 188 P CA 0.936 63.978 63.100 -0.097 0.000 0.777 188 P CB 0.058 31.714 31.700 -0.072 0.000 0.794 189 A N -0.485 122.304 122.820 -0.052 0.000 1.972 189 A HA -0.167 nan 4.320 nan 0.000 0.219 189 A C 1.057 178.617 177.584 -0.039 0.000 1.169 189 A CA 2.015 54.030 52.037 -0.037 0.000 0.635 189 A CB 0.193 19.177 19.000 -0.027 0.000 0.810 189 A HN -0.053 8.214 8.150 -0.049 -0.147 0.446 190 I N -8.554 111.987 120.570 -0.048 0.000 4.240 190 I HA 0.318 nan 4.170 nan 0.000 0.331 190 I C 0.440 176.522 176.117 -0.058 0.000 1.381 190 I CA -1.058 60.217 61.300 -0.042 0.000 1.136 190 I CB 1.132 39.115 38.000 -0.028 0.000 1.137 190 I HN -0.640 7.632 8.210 -0.059 -0.097 0.411 191 G N 1.800 110.545 108.800 -0.092 0.000 2.298 191 G HA2 -0.491 nan 3.960 nan 0.000 0.287 191 G HA3 -0.491 nan 3.960 nan 0.000 0.287 191 G C -2.088 172.738 174.900 -0.123 0.000 1.075 191 G CA 0.720 45.748 45.100 -0.120 0.000 0.960 191 G HN -0.062 8.168 8.290 -0.100 0.000 0.502 192 E N -1.468 118.644 120.200 -0.148 0.000 2.292 192 E HA 0.403 nan 4.350 nan 0.000 0.272 192 E C -2.047 174.485 176.600 -0.112 0.000 0.881 192 E CA -2.510 53.845 56.400 -0.074 0.000 0.754 192 E CB 4.105 33.796 29.700 -0.016 0.000 1.201 192 E HN -0.761 7.493 8.360 -0.176 0.000 0.425 193 F N 3.419 123.382 119.950 0.021 0.000 2.420 193 F HA 0.388 nan 4.527 nan 0.000 0.352 193 F C -0.533 175.356 175.800 0.148 0.000 1.108 193 F CA 0.026 58.067 58.000 0.068 0.000 1.162 193 F CB 0.959 39.968 39.000 0.014 0.000 1.118 193 F HN 0.401 8.838 8.300 0.227 0.000 0.510 194 I N 3.609 124.385 120.570 0.344 0.000 2.377 194 I HA 0.494 nan 4.170 nan 0.000 0.293 194 I C -1.339 174.902 176.117 0.207 0.000 0.987 194 I CA -2.703 58.742 61.300 0.240 0.000 1.185 194 I CB 1.280 39.346 38.000 0.111 0.000 1.341 194 I HN 0.821 9.113 8.210 0.313 0.107 0.455 195 L N 9.439 130.728 121.223 0.109 0.000 2.456 195 L HA -0.030 nan 4.340 nan 0.000 0.277 195 L C -0.910 175.831 176.870 -0.214 0.000 1.124 195 L CA 0.956 55.608 54.840 -0.312 0.000 0.880 195 L CB -0.316 41.593 42.059 -0.251 0.000 1.192 195 L HN 0.216 8.566 8.230 0.200 0.000 0.463 196 V N 0.520 120.281 119.914 -0.254 0.000 3.635 196 V HA 0.407 nan 4.120 nan 0.000 0.266 196 V C -0.056 175.947 176.094 -0.152 0.000 1.316 196 V CA -0.638 61.579 62.300 -0.138 0.000 1.060 196 V CB 0.711 32.491 31.823 -0.072 0.000 0.820 196 V HN 0.395 8.365 8.190 -0.367 0.000 0.447 197 D N 1.478 121.737 120.400 -0.235 0.000 2.763 197 D HA 0.237 nan 4.640 nan 0.000 0.235 197 D C -2.177 173.987 176.300 -0.226 0.000 1.334 197 D CA -0.180 53.715 54.000 -0.174 0.000 0.950 197 D CB 2.811 43.537 40.800 -0.124 0.000 1.433 197 D HN -0.480 7.670 8.370 -0.367 0.000 0.580 198 R N 3.488 123.893 120.500 -0.157 0.000 2.428 198 R HA 0.245 nan 4.340 nan 0.000 0.294 198 R C -1.002 175.254 176.300 -0.073 0.000 1.000 198 R CA -0.364 55.658 56.100 -0.130 0.000 0.960 198 R CB 1.399 31.657 30.300 -0.070 0.000 1.076 198 R HN 0.227 8.429 8.270 -0.114 0.000 0.475 199 N N -0.016 118.655 118.700 -0.047 0.000 2.669 199 N HA -0.347 nan 4.740 nan 0.000 0.266 199 N C -0.393 175.098 175.510 -0.031 0.000 1.024 199 N CA 0.950 53.988 53.050 -0.020 0.000 0.766 199 N CB -0.748 37.740 38.487 0.001 0.000 0.898 199 N HN 0.226 8.576 8.380 -0.049 0.000 0.548 200 V N -1.564 118.322 119.914 -0.046 0.000 2.572 200 V HA -0.144 nan 4.120 nan 0.000 0.291 200 V C -0.236 175.839 176.094 -0.032 0.000 1.039 200 V CA 0.909 63.182 62.300 -0.044 0.000 1.055 200 V CB 0.542 32.330 31.823 -0.058 0.000 0.969 200 V HN -0.316 7.840 8.190 -0.056 0.000 0.482 201 K N 4.264 124.648 120.400 -0.025 0.000 2.376 201 K HA 0.252 nan 4.320 nan 0.000 0.257 201 K C -1.013 175.578 176.600 -0.014 0.000 0.939 201 K CA -1.934 54.342 56.287 -0.018 0.000 0.809 201 K CB 2.177 34.669 32.500 -0.012 0.000 1.121 201 K HN -0.150 8.085 8.250 -0.025 0.000 0.425 202 I N 3.820 124.383 120.570 -0.011 0.000 2.754 202 I HA -0.117 nan 4.170 nan 0.000 0.285 202 I C -0.144 175.978 176.117 0.009 0.000 1.166 202 I CA 0.436 61.734 61.300 -0.003 0.000 1.417 202 I CB 1.213 39.214 38.000 0.002 0.000 1.382 202 I HN 0.501 8.598 8.210 -0.013 0.105 0.588 203 K N 8.527 128.937 120.400 0.017 0.000 2.414 203 K HA -0.086 nan 4.320 nan 0.000 0.272 203 K C 0.270 176.886 176.600 0.027 0.000 0.993 203 K CA 0.814 57.114 56.287 0.021 0.000 0.964 203 K CB 0.538 33.053 32.500 0.025 0.000 0.925 203 K HN 0.371 8.633 8.250 0.020 0.000 0.487 204 K N 1.052 121.468 120.400 0.026 0.000 2.148 204 K HA -0.262 nan 4.320 nan 0.000 0.204 204 K C 0.147 176.777 176.600 0.051 0.000 1.050 204 K CA 2.537 58.844 56.287 0.034 0.000 0.942 204 K CB 0.459 32.976 32.500 0.029 0.000 0.724 204 K HN 0.359 8.622 8.250 0.021 0.000 0.446 205 K N -3.433 116.998 120.400 0.052 0.000 2.513 205 K HA 0.199 nan 4.320 nan 0.000 0.251 205 K C -1.614 175.008 176.600 0.037 0.000 0.939 205 K CA -1.489 54.842 56.287 0.073 0.000 0.793 205 K CB 2.790 35.339 32.500 0.081 0.000 1.241 205 K HN -0.697 7.575 8.250 0.037 0.000 0.431 206 G N 2.033 110.856 108.800 0.038 0.000 2.938 206 G HA2 0.370 nan 3.960 nan 0.000 0.258 206 G HA3 0.370 nan 3.960 nan 0.000 0.258 206 G C -1.653 173.078 174.900 -0.282 0.000 1.356 206 G CA -1.195 43.877 45.100 -0.046 0.000 1.052 206 G HN 0.069 8.718 8.290 0.104 -0.297 0.550 207 S N -3.115 112.338 115.700 -0.410 0.000 2.977 207 S HA 0.164 nan 4.470 nan 0.000 0.250 207 S C -1.188 173.086 174.600 -0.543 0.000 1.005 207 S CA -0.480 57.194 58.200 -0.877 0.000 1.081 207 S CB 0.579 63.486 63.200 -0.489 0.000 1.018 207 S HN 0.085 8.264 8.310 -0.218 0.000 0.539 208 I N 0.644 121.118 120.570 -0.160 0.000 2.619 208 I HA 0.723 nan 4.170 nan 0.000 0.292 208 I C -2.346 173.986 176.117 0.359 0.000 1.100 208 I CA -0.445 60.923 61.300 0.113 0.000 1.043 208 I CB 4.351 42.401 38.000 0.083 0.000 1.239 208 I HN -0.862 7.282 8.210 -0.111 0.000 0.420 209 Y N 4.186 124.664 120.300 0.296 0.000 2.468 209 Y HA 0.813 nan 4.550 nan 0.000 0.342 209 Y C -2.458 173.566 175.900 0.206 0.000 1.021 209 Y CA -3.163 55.099 58.100 0.269 0.000 1.079 209 Y CB 2.986 41.583 38.460 0.228 0.000 1.226 209 Y HN 0.433 8.795 8.280 0.138 0.000 0.460 210 S N 1.038 116.860 115.700 0.202 0.000 2.733 210 S HA 0.333 nan 4.470 nan 0.000 0.294 210 S C -2.181 172.479 174.600 0.101 0.000 1.149 210 S CA -0.978 57.341 58.200 0.200 0.000 1.034 210 S CB 1.945 65.399 63.200 0.424 0.000 1.015 210 S HN 0.236 8.722 8.310 0.294 0.000 0.486 211 I N 3.552 124.060 120.570 -0.105 0.000 2.882 211 I HA 0.116 nan 4.170 nan 0.000 0.298 211 I C -2.570 173.061 176.117 -0.810 0.000 1.462 211 I CA -0.728 60.335 61.300 -0.395 0.000 1.000 211 I CB 4.235 42.125 38.000 -0.184 0.000 1.340 211 I HN 0.009 8.139 8.210 -0.133 0.000 0.462 212 N N 5.282 123.445 118.700 -0.896 0.000 2.448 212 N HA 0.014 nan 4.740 nan 0.000 0.250 212 N C 0.627 176.027 175.510 -0.183 0.000 1.136 212 N CA -0.726 51.908 53.050 -0.694 0.000 0.953 212 N CB -0.552 37.682 38.487 -0.422 0.000 1.251 212 N HN 0.446 8.386 8.380 -0.734 0.000 0.502 213 E N 6.503 126.633 120.200 -0.116 0.000 2.478 213 E HA -0.202 nan 4.350 nan 0.000 0.198 213 E C 1.587 178.076 176.600 -0.186 0.000 1.046 213 E CA 1.485 57.897 56.400 0.020 0.000 0.870 213 E CB -0.265 29.474 29.700 0.065 0.000 0.818 213 E HN 0.162 8.411 8.360 -0.185 0.000 0.527 214 G N -0.291 108.310 108.800 -0.332 0.000 2.498 214 G HA2 -0.188 nan 3.960 nan 0.000 0.219 214 G HA3 -0.188 nan 3.960 nan 0.000 0.219 214 G C 0.589 175.162 174.900 -0.544 0.000 1.119 214 G CA 1.414 46.263 45.100 -0.419 0.000 0.766 214 G HN -0.085 8.221 8.290 -0.340 -0.220 0.552 215 Y N -0.723 119.380 120.300 -0.328 0.000 2.470 215 Y HA 0.080 nan 4.550 nan 0.000 0.284 215 Y C 0.522 175.766 175.900 -1.093 0.000 1.188 215 Y CA -2.289 55.495 58.100 -0.525 0.000 1.269 215 Y CB -1.582 36.662 38.460 -0.359 0.000 1.094 215 Y HN -0.703 7.217 8.280 -0.514 0.052 0.518 216 A N 0.842 123.136 122.820 -0.877 0.000 1.986 216 A HA -0.386 nan 4.320 nan 0.000 0.220 216 A C 1.669 178.973 177.584 -0.468 0.000 1.171 216 A CA 3.367 54.908 52.037 -0.826 0.000 0.640 216 A CB -0.933 17.891 19.000 -0.293 0.000 0.811 216 A HN -0.053 7.679 8.150 -0.560 0.082 0.451 217 K N -2.234 117.986 120.400 -0.301 0.000 2.211 217 K HA -0.252 nan 4.320 nan 0.000 0.203 217 K C 1.632 178.158 176.600 -0.124 0.000 1.050 217 K CA 2.408 58.603 56.287 -0.154 0.000 0.945 217 K CB 0.016 32.455 32.500 -0.101 0.000 0.732 217 K HN 0.226 8.269 8.250 -0.296 0.029 0.451 218 E N -3.784 116.310 120.200 -0.176 0.000 2.501 218 E HA 0.080 nan 4.350 nan 0.000 0.201 218 E C -0.235 176.401 176.600 0.061 0.000 1.016 218 E CA -0.702 55.664 56.400 -0.056 0.000 0.920 218 E CB 0.553 30.237 29.700 -0.027 0.000 1.023 218 E HN -0.333 7.686 8.360 -0.312 0.153 0.474 219 F N -0.685 119.267 119.950 0.003 0.000 2.389 219 F HA -0.042 nan 4.527 nan 0.000 0.337 219 F C 0.534 176.309 175.800 -0.042 0.000 1.112 219 F CA -1.296 56.691 58.000 -0.021 0.000 1.192 219 F CB 0.460 39.441 39.000 -0.031 0.000 1.185 219 F HN -0.870 7.374 8.300 -0.093 0.000 0.552 220 D N 0.454 120.943 120.400 0.149 0.000 2.358 220 D HA 0.182 nan 4.640 nan 0.000 0.244 220 D C -0.147 176.094 176.300 -0.098 0.000 1.163 220 D CA -2.059 51.947 54.000 0.011 0.000 0.945 220 D CB -0.143 40.655 40.800 -0.004 0.000 1.152 220 D HN 0.172 8.633 8.370 0.153 0.000 0.451 221 P HA -0.189 nan 4.420 nan 0.000 0.222 221 P C 0.242 177.192 177.300 -0.583 0.000 1.147 221 P CA 2.018 64.938 63.100 -0.299 0.000 0.790 221 P CB -0.017 31.549 31.700 -0.224 0.000 0.780 222 A N -1.034 121.318 122.820 -0.780 0.000 1.975 222 A HA -0.134 nan 4.320 nan 0.000 0.215 222 A C 2.108 179.377 177.584 -0.524 0.000 1.170 222 A CA 2.803 54.331 52.037 -0.848 0.000 0.656 222 A CB -0.447 17.734 19.000 -1.365 0.000 0.821 222 A HN -0.356 7.548 8.150 -0.697 -0.172 0.449 223 I N -1.387 118.911 120.570 -0.452 0.000 2.202 223 I HA -0.478 nan 4.170 nan 0.000 0.242 223 I C 1.816 177.837 176.117 -0.159 0.000 1.091 223 I CA 2.613 63.742 61.300 -0.286 0.000 1.368 223 I CB -1.400 36.353 38.000 -0.411 0.000 1.058 223 I HN -0.423 7.725 8.210 -0.495 -0.235 0.410 224 T N 1.628 116.123 114.554 -0.097 0.000 2.684 224 T HA -0.389 nan 4.350 nan 0.000 0.267 224 T C 1.948 176.620 174.700 -0.047 0.000 1.036 224 T CA 5.089 67.187 62.100 -0.002 0.000 1.148 224 T CB -0.693 68.188 68.868 0.021 0.000 0.863 224 T HN -0.118 8.060 8.240 -0.103 0.000 0.436 225 E N 1.612 121.761 120.200 -0.084 0.000 2.077 225 E HA -0.361 nan 4.350 nan 0.000 0.193 225 E C 1.680 178.239 176.600 -0.068 0.000 0.989 225 E CA 2.945 59.311 56.400 -0.057 0.000 0.800 225 E CB -0.047 29.637 29.700 -0.027 0.000 0.746 225 E HN -0.520 7.753 8.360 -0.144 0.000 0.452 226 Y N 0.396 120.585 120.300 -0.185 0.000 2.163 226 Y HA -0.345 nan 4.550 nan 0.000 0.288 226 Y C 1.920 177.666 175.900 -0.257 0.000 1.136 226 Y CA 3.423 61.400 58.100 -0.205 0.000 1.147 226 Y CB 0.151 38.485 38.460 -0.211 0.000 0.987 226 Y HN -0.347 7.853 8.280 -0.006 0.076 0.509 227 I N -1.578 118.814 120.570 -0.297 0.000 2.264 227 I HA -0.652 nan 4.170 nan 0.000 0.248 227 I C 1.940 177.837 176.117 -0.367 0.000 1.111 227 I CA 3.788 64.822 61.300 -0.444 0.000 1.382 227 I CB -0.438 37.443 38.000 -0.199 0.000 1.060 227 I HN 0.336 8.478 8.210 -0.114 0.000 0.418 228 Q N -0.449 119.242 119.800 -0.183 0.000 2.096 228 Q HA -0.347 nan 4.340 nan 0.000 0.204 228 Q C 2.223 178.174 176.000 -0.081 0.000 0.982 228 Q CA 3.248 59.023 55.803 -0.048 0.000 0.850 228 Q CB -0.637 28.082 28.738 -0.032 0.000 0.901 228 Q HN -0.239 7.845 8.270 -0.151 0.095 0.422 229 R N -2.805 117.558 120.500 -0.228 0.000 2.148 229 R HA -0.269 nan 4.340 nan 0.000 0.223 229 R C 1.797 177.869 176.300 -0.379 0.000 1.088 229 R CA 2.538 58.490 56.100 -0.246 0.000 0.985 229 R CB -0.124 30.015 30.300 -0.268 0.000 0.880 229 R HN -0.429 7.589 8.270 -0.272 0.089 0.451 230 K N -2.815 117.213 120.400 -0.620 0.000 2.155 230 K HA -0.086 nan 4.320 nan 0.000 0.203 230 K C 1.726 178.094 176.600 -0.387 0.000 1.052 230 K CA 1.868 57.729 56.287 -0.710 0.000 0.948 230 K CB -0.177 31.666 32.500 -1.096 0.000 0.728 230 K HN -0.297 7.425 8.250 -0.718 0.097 0.448 231 K N -1.939 118.269 120.400 -0.320 0.000 2.166 231 K HA -0.083 nan 4.320 nan 0.000 0.201 231 K C 1.105 177.419 176.600 -0.477 0.000 1.052 231 K CA 2.569 58.659 56.287 -0.328 0.000 0.969 231 K CB 0.969 33.287 32.500 -0.302 0.000 0.761 231 K HN -0.622 7.342 8.250 -0.321 0.093 0.459 232 F N -1.615 118.266 119.950 -0.115 0.000 2.453 232 F HA 0.285 nan 4.527 nan 0.000 0.358 232 F C -2.387 173.359 175.800 -0.090 0.000 1.129 232 F CA -2.859 55.094 58.000 -0.077 0.000 1.200 232 F CB -0.255 38.706 39.000 -0.065 0.000 1.431 232 F HN -0.089 8.258 8.300 0.079 0.000 0.503 233 P HA 0.106 nan 4.420 nan 0.000 0.262 233 P C -1.296 176.014 177.300 0.018 0.000 1.199 233 P CA -0.993 62.100 63.100 -0.013 0.000 0.763 233 P CB -0.024 31.666 31.700 -0.015 0.000 0.790 234 P HA -0.127 nan 4.420 nan 0.000 0.221 234 P C -0.908 176.397 177.300 0.009 0.000 1.150 234 P CA 1.898 65.002 63.100 0.008 0.000 0.800 234 P CB -0.213 31.484 31.700 -0.006 0.000 0.787 235 D N -4.088 116.317 120.400 0.008 0.000 2.319 235 D HA -0.109 nan 4.640 nan 0.000 0.230 235 D C -0.342 175.967 176.300 0.016 0.000 1.094 235 D CA -0.677 53.330 54.000 0.012 0.000 0.856 235 D CB -1.102 39.706 40.800 0.013 0.000 0.915 235 D HN 0.023 8.371 8.370 0.003 0.025 0.517 236 N N -1.858 116.853 118.700 0.019 0.000 2.725 236 N HA -0.389 nan 4.740 nan 0.000 0.249 236 N C -0.710 174.813 175.510 0.021 0.000 1.103 236 N CA 0.642 53.705 53.050 0.022 0.000 0.707 236 N CB -1.114 37.385 38.487 0.020 0.000 1.043 236 N HN 0.082 8.269 8.380 0.020 0.205 0.553 237 S N -1.550 114.164 115.700 0.024 0.000 2.661 237 S HA 0.048 nan 4.470 nan 0.000 0.265 237 S C -0.644 173.977 174.600 0.034 0.000 1.225 237 S CA -0.362 57.857 58.200 0.033 0.000 0.986 237 S CB 1.734 64.963 63.200 0.049 0.000 1.008 237 S HN -0.654 7.826 8.310 0.022 -0.157 0.565 238 A N 0.487 123.333 122.820 0.044 0.000 2.425 238 A HA 0.188 nan 4.320 nan 0.000 0.249 238 A C -1.687 175.943 177.584 0.077 0.000 1.084 238 A CA -1.752 50.309 52.037 0.041 0.000 0.781 238 A CB -0.797 18.221 19.000 0.030 0.000 1.019 238 A HN 0.129 8.307 8.150 0.047 0.000 0.490 239 P HA -0.017 nan 4.420 nan 0.000 0.269 239 P C -1.488 175.951 177.300 0.231 0.000 1.215 239 P CA -0.276 62.867 63.100 0.071 0.000 0.780 239 P CB 0.482 32.162 31.700 -0.033 0.000 0.898 240 Y N 1.522 121.837 120.300 0.025 0.000 2.326 240 Y HA -0.082 nan 4.550 nan 0.000 0.333 240 Y C 0.702 176.680 175.900 0.131 0.000 1.240 240 Y CA 0.259 58.424 58.100 0.109 0.000 1.365 240 Y CB 0.827 39.423 38.460 0.227 0.000 1.289 240 Y HN -0.175 8.274 8.280 0.282 0.000 0.548 241 G N -0.497 108.401 108.800 0.164 0.000 2.476 241 G HA2 0.081 nan 3.960 nan 0.000 0.269 241 G HA3 0.081 nan 3.960 nan 0.000 0.269 241 G C -2.439 172.442 174.900 -0.032 0.000 1.195 241 G CA -0.869 44.269 45.100 0.062 0.000 0.843 241 G HN 0.280 8.611 8.290 0.068 0.000 0.545 242 A N 1.930 124.651 122.820 -0.166 0.000 2.324 242 A HA 0.854 nan 4.320 nan 0.000 0.330 242 A C -1.230 176.247 177.584 -0.178 0.000 1.165 242 A CA -0.668 51.100 52.037 -0.448 0.000 0.813 242 A CB 1.686 20.402 19.000 -0.473 0.000 1.197 242 A HN 0.127 8.230 8.150 -0.079 0.000 0.484 243 R N 2.642 123.072 120.500 -0.117 0.000 2.548 243 R HA 0.226 nan 4.340 nan 0.000 0.280 243 R C -2.356 174.036 176.300 0.153 0.000 1.061 243 R CA -0.780 55.338 56.100 0.030 0.000 0.915 243 R CB 3.895 34.230 30.300 0.059 0.000 1.210 243 R HN 0.083 8.242 8.270 -0.185 0.000 0.442 244 Y N 2.245 122.552 120.300 0.013 0.000 2.379 244 Y HA 0.073 nan 4.550 nan 0.000 0.342 244 Y C -1.288 174.655 175.900 0.072 0.000 1.126 244 Y CA -0.291 57.850 58.100 0.070 0.000 1.310 244 Y CB 0.397 38.890 38.460 0.055 0.000 1.115 244 Y HN -0.254 8.125 8.280 0.165 0.000 0.505 245 V N 6.558 126.369 119.914 -0.172 0.000 2.407 245 V HA -0.194 nan 4.120 nan 0.000 0.248 245 V C 0.543 176.493 176.094 -0.240 0.000 1.055 245 V CA 2.283 64.495 62.300 -0.148 0.000 1.049 245 V CB 0.091 31.845 31.823 -0.115 0.000 0.662 245 V HN 0.587 9.036 8.190 -0.115 -0.329 0.455 246 G N -2.592 105.883 108.800 -0.542 0.000 2.179 246 G HA2 -0.301 nan 3.960 nan 0.000 0.220 246 G HA3 -0.301 nan 3.960 nan 0.000 0.220 246 G C -0.853 173.950 174.900 -0.161 0.000 0.990 246 G CA -0.137 44.732 45.100 -0.385 0.000 0.646 246 G HN -0.123 7.995 8.290 -0.791 -0.303 0.517 247 S N 1.081 116.683 115.700 -0.164 0.000 2.456 247 S HA 0.271 nan 4.470 nan 0.000 0.316 247 S C -0.177 174.324 174.600 -0.165 0.000 1.089 247 S CA -2.078 56.062 58.200 -0.101 0.000 1.101 247 S CB 1.353 64.503 63.200 -0.084 0.000 0.995 247 S HN -0.592 7.535 8.310 -0.211 0.056 0.468 248 M N 6.904 126.421 119.600 -0.139 0.000 2.106 248 M HA -0.407 nan 4.480 nan 0.000 0.259 248 M C 1.140 177.184 176.300 -0.426 0.000 1.068 248 M CA 4.065 59.186 55.300 -0.298 0.000 1.100 248 M CB -0.041 32.456 32.600 -0.172 0.000 1.351 248 M HN 0.861 9.120 8.290 -0.051 0.000 0.404 249 V N -2.298 117.411 119.914 -0.342 0.000 2.343 249 V HA -0.463 nan 4.120 nan 0.000 0.247 249 V C 1.561 177.412 176.094 -0.405 0.000 1.051 249 V CA 4.341 66.359 62.300 -0.471 0.000 1.036 249 V CB -1.559 30.051 31.823 -0.355 0.000 0.654 249 V HN 0.199 8.545 8.190 -0.238 -0.299 0.451 250 A N -1.015 121.648 122.820 -0.261 0.000 1.898 250 A HA -0.319 nan 4.320 nan 0.000 0.216 250 A C 1.929 179.403 177.584 -0.183 0.000 1.181 250 A CA 3.358 55.293 52.037 -0.171 0.000 0.620 250 A CB -0.829 18.098 19.000 -0.122 0.000 0.819 250 A HN -0.378 7.632 8.150 -0.232 0.000 0.442 251 D N -1.023 119.220 120.400 -0.262 0.000 2.123 251 D HA -0.175 nan 4.640 nan 0.000 0.200 251 D C 2.507 178.613 176.300 -0.324 0.000 0.976 251 D CA 3.790 57.648 54.000 -0.236 0.000 0.831 251 D CB 0.086 40.755 40.800 -0.218 0.000 0.974 251 D HN -0.424 7.764 8.370 -0.303 0.000 0.469 252 V N 0.321 119.918 119.914 -0.528 0.000 2.358 252 V HA -0.380 nan 4.120 nan 0.000 0.246 252 V C 1.690 177.621 176.094 -0.271 0.000 1.047 252 V CA 4.734 66.777 62.300 -0.428 0.000 1.035 252 V CB -0.645 30.875 31.823 -0.506 0.000 0.658 252 V HN 0.595 8.300 8.190 -0.628 0.108 0.452 253 H N 0.395 119.255 119.070 -0.350 0.000 2.321 253 H HA -0.341 nan 4.556 nan 0.000 0.300 253 H C 1.820 177.041 175.328 -0.178 0.000 1.087 253 H CA 4.023 59.962 56.048 -0.182 0.000 1.319 253 H CB 0.100 29.783 29.762 -0.131 0.000 1.379 253 H HN 0.086 8.073 8.280 -0.308 0.109 0.501 254 R N -1.892 118.448 120.500 -0.266 0.000 2.120 254 R HA -0.337 nan 4.340 nan 0.000 0.234 254 R C 2.147 178.281 176.300 -0.277 0.000 1.123 254 R CA 3.710 59.585 56.100 -0.375 0.000 0.975 254 R CB -0.088 30.088 30.300 -0.207 0.000 0.866 254 R HN -0.078 8.099 8.270 -0.156 0.000 0.446 255 T N 2.826 117.295 114.554 -0.141 0.000 2.708 255 T HA -0.248 nan 4.350 nan 0.000 0.266 255 T C 2.291 176.944 174.700 -0.079 0.000 1.037 255 T CA 4.660 66.737 62.100 -0.037 0.000 1.146 255 T CB -0.595 68.293 68.868 0.033 0.000 0.865 255 T HN -0.263 7.813 8.240 -0.143 0.078 0.435 256 L N 1.014 122.152 121.223 -0.143 0.000 2.042 256 L HA -0.316 nan 4.340 nan 0.000 0.210 256 L C 1.270 178.042 176.870 -0.164 0.000 1.076 256 L CA 3.363 58.125 54.840 -0.130 0.000 0.749 256 L CB -0.080 41.907 42.059 -0.120 0.000 0.893 256 L HN 0.041 8.168 8.230 -0.171 0.000 0.432 257 V N -2.513 117.214 119.914 -0.311 0.000 2.535 257 V HA -0.247 nan 4.120 nan 0.000 0.246 257 V C 2.079 178.148 176.094 -0.041 0.000 1.045 257 V CA 3.428 65.573 62.300 -0.259 0.000 1.058 257 V CB -0.051 31.467 31.823 -0.509 0.000 0.689 257 V HN -0.514 7.405 8.190 -0.453 0.000 0.461 258 Y N -4.103 116.147 120.300 -0.082 0.000 2.498 258 Y HA 0.248 nan 4.550 nan 0.000 0.259 258 Y C -0.307 175.569 175.900 -0.041 0.000 1.086 258 Y CA -1.618 56.450 58.100 -0.053 0.000 1.287 258 Y CB 1.007 39.440 38.460 -0.045 0.000 1.146 258 Y HN 0.211 8.393 8.280 -0.163 0.000 0.523 259 G N -3.631 105.239 108.800 0.117 0.000 2.661 259 G HA2 -0.369 nan 3.960 nan 0.000 0.685 259 G HA3 -0.369 nan 3.960 nan 0.000 0.685 259 G C -1.112 173.849 174.900 0.101 0.000 1.298 259 G CA -0.496 44.653 45.100 0.081 0.000 0.855 259 G HN -0.346 7.885 8.290 0.067 0.100 0.560 260 G N -1.130 107.738 108.800 0.114 0.000 2.341 260 G HA2 -0.202 nan 3.960 nan 0.000 0.196 260 G HA3 -0.202 nan 3.960 nan 0.000 0.196 260 G C -2.804 172.228 174.900 0.220 0.000 1.231 260 G CA -0.344 44.863 45.100 0.177 0.000 1.155 260 G HN -0.126 8.228 8.290 0.106 0.000 0.529 261 I N -0.276 120.462 120.570 0.279 0.000 2.827 261 I HA 0.902 nan 4.170 nan 0.000 0.298 261 I C -2.994 173.304 176.117 0.303 0.000 1.235 261 I CA -2.221 59.237 61.300 0.263 0.000 1.021 261 I CB 3.910 42.071 38.000 0.267 0.000 1.259 261 I HN -0.068 8.326 8.210 0.307 0.000 0.427 262 F N 7.891 127.921 119.950 0.133 0.000 2.520 262 F HA 0.821 nan 4.527 nan 0.000 0.322 262 F C -2.657 173.217 175.800 0.122 0.000 1.103 262 F CA -2.112 55.973 58.000 0.141 0.000 0.926 262 F CB 4.190 43.255 39.000 0.108 0.000 1.154 262 F HN 0.542 9.014 8.300 0.286 0.000 0.453 263 M N 6.197 125.302 119.600 -0.825 0.000 2.324 263 M HA 0.407 nan 4.480 nan 0.000 0.288 263 M C -2.594 173.327 176.300 -0.632 0.000 1.097 263 M CA -0.345 54.628 55.300 -0.546 0.000 0.928 263 M CB 4.184 36.608 32.600 -0.294 0.000 1.648 263 M HN 0.569 8.268 8.290 -0.983 0.000 0.460 264 Y N 3.632 123.697 120.300 -0.392 0.000 2.563 264 Y HA 0.438 nan 4.550 nan 0.000 0.351 264 Y C -3.059 172.784 175.900 -0.096 0.000 1.087 264 Y CA -2.711 55.287 58.100 -0.170 0.000 1.272 264 Y CB 2.361 40.807 38.460 -0.023 0.000 1.095 264 Y HN 0.701 8.898 8.280 -0.139 0.000 0.620 265 P HA 0.084 nan 4.420 nan 0.000 0.274 265 P C -2.032 175.342 177.300 0.123 0.000 1.256 265 P CA -0.950 62.166 63.100 0.028 0.000 0.795 265 P CB 1.125 32.777 31.700 -0.081 0.000 1.038 266 A N -0.913 121.966 122.820 0.098 0.000 2.488 266 A HA -0.048 nan 4.320 nan 0.000 0.249 266 A C -1.173 176.472 177.584 0.103 0.000 1.083 266 A CA 0.236 52.329 52.037 0.094 0.000 0.768 266 A CB 0.303 19.340 19.000 0.061 0.000 1.017 266 A HN 0.223 8.417 8.150 0.073 0.000 0.496 267 N N 1.048 119.789 118.700 0.069 0.000 2.453 267 N HA 0.179 nan 4.740 nan 0.000 0.290 267 N C -0.019 175.495 175.510 0.006 0.000 1.250 267 N CA -2.026 51.055 53.050 0.051 0.000 0.815 267 N CB 2.141 40.584 38.487 -0.073 0.000 1.381 267 N HN -0.335 8.073 8.380 0.047 0.000 0.510 268 K N -0.476 119.928 120.400 0.006 0.000 2.751 268 K HA -0.007 nan 4.320 nan 0.000 0.252 268 K C -0.761 175.836 176.600 -0.004 0.000 1.277 268 K CA 0.929 57.219 56.287 0.006 0.000 1.226 268 K CB -1.668 30.840 32.500 0.014 0.000 1.658 268 K HN 0.362 8.620 8.250 0.012 0.000 0.303 269 K N -2.092 118.294 120.400 -0.023 0.000 2.929 269 K HA 0.060 nan 4.320 nan 0.000 0.188 269 K C 0.045 176.633 176.600 -0.020 0.000 1.654 269 K CA 0.556 56.831 56.287 -0.019 0.000 1.349 269 K CB 2.847 35.323 32.500 -0.040 0.000 1.879 269 K HN 0.200 8.410 8.250 -0.030 0.022 0.626 270 S N 1.328 117.009 115.700 -0.033 0.000 2.150 270 S HA 0.496 nan 4.470 nan 0.000 0.171 270 S C -1.245 173.360 174.600 0.008 0.000 1.620 270 S CA -2.605 55.589 58.200 -0.010 0.000 1.190 270 S CB 0.432 63.628 63.200 -0.005 0.000 1.102 270 S HN -0.126 8.518 8.310 -0.064 -0.372 0.464 271 P HA -0.054 nan 4.420 nan 0.000 0.226 271 P C -0.044 177.266 177.300 0.017 0.000 1.153 271 P CA 1.356 64.467 63.100 0.018 0.000 0.777 271 P CB 0.265 31.974 31.700 0.014 0.000 0.794 272 K N -2.749 117.656 120.400 0.008 0.000 2.440 272 K HA 0.113 nan 4.320 nan 0.000 0.206 272 K C -0.469 176.131 176.600 -0.001 0.000 1.025 272 K CA -0.688 55.600 56.287 0.001 0.000 1.135 272 K CB -0.360 32.136 32.500 -0.007 0.000 0.856 272 K HN -0.436 7.775 8.250 0.004 0.041 0.502 273 G N -0.453 108.358 108.800 0.018 0.000 2.756 273 G HA2 -0.380 nan 3.960 nan 0.000 0.678 273 G HA3 -0.380 nan 3.960 nan 0.000 0.678 273 G C -1.392 173.472 174.900 -0.060 0.000 1.349 273 G CA -0.105 45.011 45.100 0.026 0.000 0.847 273 G HN -0.386 7.743 8.290 0.029 0.178 0.548 274 K N -0.315 119.950 120.400 -0.225 0.000 2.329 274 K HA 0.144 nan 4.320 nan 0.000 0.198 274 K C 0.379 176.813 176.600 -0.278 0.000 1.085 274 K CA 0.168 56.263 56.287 -0.321 0.000 0.961 274 K CB 1.332 33.447 32.500 -0.641 0.000 0.971 274 K HN 0.198 8.270 8.250 -0.297 0.000 0.502 275 L N 0.057 121.093 121.223 -0.312 0.000 2.380 275 L HA 0.063 nan 4.340 nan 0.000 0.273 275 L C -0.725 176.075 176.870 -0.116 0.000 1.138 275 L CA -0.400 54.341 54.840 -0.164 0.000 0.832 275 L CB 0.195 42.191 42.059 -0.106 0.000 1.124 275 L HN -0.336 7.676 8.230 -0.364 0.000 0.454 276 R N 1.131 121.556 120.500 -0.126 0.000 2.389 276 R HA 0.048 nan 4.340 nan 0.000 0.295 276 R C 0.935 177.054 176.300 -0.303 0.000 1.075 276 R CA 0.510 56.457 56.100 -0.255 0.000 1.005 276 R CB 0.264 30.294 30.300 -0.449 0.000 0.987 276 R HN 0.200 8.717 8.270 -0.072 -0.291 0.452 277 L N 6.537 127.612 121.223 -0.247 0.000 1.970 277 L HA -0.297 nan 4.340 nan 0.000 0.212 277 L C 0.773 177.528 176.870 -0.191 0.000 1.071 277 L CA 3.680 58.419 54.840 -0.169 0.000 0.751 277 L CB -0.016 41.975 42.059 -0.112 0.000 0.889 277 L HN 0.438 8.537 8.230 -0.218 0.000 0.432 278 L N -4.118 116.937 121.223 -0.279 0.000 2.131 278 L HA -0.330 nan 4.340 nan 0.000 0.210 278 L C 0.313 177.158 176.870 -0.041 0.000 1.092 278 L CA 2.641 57.407 54.840 -0.123 0.000 0.759 278 L CB 0.093 42.109 42.059 -0.072 0.000 0.903 278 L HN 0.011 8.032 8.230 -0.347 0.000 0.435 279 Y N -12.136 108.177 120.300 0.021 0.000 2.626 279 Y HA 0.162 nan 4.550 nan 0.000 0.248 279 Y C -1.115 174.789 175.900 0.007 0.000 1.147 279 Y CA -2.068 56.041 58.100 0.016 0.000 1.219 279 Y CB 0.123 38.586 38.460 0.003 0.000 1.279 279 Y HN -0.635 7.161 8.280 -0.761 0.028 0.541 280 E N -0.711 119.516 120.200 0.045 0.000 3.100 280 E HA 0.138 nan 4.350 nan 0.000 0.191 280 E C 1.440 178.042 176.600 0.004 0.000 1.097 280 E CA 1.119 57.547 56.400 0.047 0.000 1.339 280 E CB 1.972 31.697 29.700 0.042 0.000 1.330 280 E HN -0.393 7.903 8.360 -0.107 0.000 0.511 281 C N 1.037 120.325 119.300 -0.019 0.000 2.462 281 C HA -0.238 nan 4.460 nan 0.000 0.278 281 C C 1.794 176.795 174.990 0.017 0.000 1.253 281 C CA 4.947 63.969 59.018 0.007 0.000 1.713 281 C CB -1.105 26.632 27.740 -0.005 0.000 2.049 281 C HN 0.330 8.418 8.230 -0.061 0.106 0.477 282 N N -0.104 118.600 118.700 0.007 0.000 2.084 282 N HA -0.132 nan 4.740 nan 0.000 0.190 282 N C -1.071 174.460 175.510 0.035 0.000 1.030 282 N CA 4.796 57.866 53.050 0.033 0.000 0.849 282 N CB -1.584 36.923 38.487 0.034 0.000 1.012 282 N HN -0.057 8.310 8.380 -0.020 0.000 0.423 283 P HA -0.263 nan 4.420 nan 0.000 0.215 283 P C 1.297 178.624 177.300 0.045 0.000 1.157 283 P CA 3.097 66.178 63.100 -0.031 0.000 0.874 283 P CB -0.193 31.456 31.700 -0.085 0.000 0.790 284 M N -4.080 115.540 119.600 0.033 0.000 2.254 284 M HA -0.190 nan 4.480 nan 0.000 0.265 284 M C 2.236 178.571 176.300 0.059 0.000 1.066 284 M CA 1.313 56.635 55.300 0.035 0.000 1.123 284 M CB -1.318 31.263 32.600 -0.031 0.000 1.388 284 M HN -0.637 7.661 8.290 0.013 0.000 0.425 285 A N 0.415 123.277 122.820 0.069 0.000 1.902 285 A HA -0.285 nan 4.320 nan 0.000 0.217 285 A C 1.771 179.398 177.584 0.072 0.000 1.181 285 A CA 3.224 55.302 52.037 0.067 0.000 0.623 285 A CB -1.094 17.948 19.000 0.069 0.000 0.818 285 A HN 0.170 8.358 8.150 0.063 0.000 0.443 286 Y N -0.743 119.553 120.300 -0.008 0.000 2.145 286 Y HA -0.483 nan 4.550 nan 0.000 0.286 286 Y C 2.018 177.913 175.900 -0.009 0.000 1.145 286 Y CA 4.427 62.519 58.100 -0.012 0.000 1.148 286 Y CB 0.346 38.785 38.460 -0.034 0.000 0.981 286 Y HN -0.191 8.221 8.280 0.220 0.000 0.507 287 V N 0.090 120.076 119.914 0.120 0.000 2.295 287 V HA -0.557 nan 4.120 nan 0.000 0.246 287 V C 2.239 178.323 176.094 -0.016 0.000 1.049 287 V CA 4.811 67.141 62.300 0.050 0.000 1.024 287 V CB -0.846 31.051 31.823 0.123 0.000 0.648 287 V HN -0.044 8.265 8.190 0.198 0.000 0.447 288 M N -2.074 117.528 119.600 0.003 0.000 2.080 288 M HA -0.443 nan 4.480 nan 0.000 0.260 288 M C 2.563 178.836 176.300 -0.045 0.000 1.068 288 M CA 2.562 57.857 55.300 -0.008 0.000 1.109 288 M CB -1.408 31.200 32.600 0.013 0.000 1.342 288 M HN 0.140 8.340 8.290 0.032 0.109 0.405 289 E N -0.400 119.752 120.200 -0.080 0.000 2.077 289 E HA -0.334 nan 4.350 nan 0.000 0.193 289 E C 2.975 179.486 176.600 -0.149 0.000 0.989 289 E CA 3.108 59.441 56.400 -0.111 0.000 0.800 289 E CB -0.243 29.375 29.700 -0.136 0.000 0.746 289 E HN 0.234 8.443 8.360 -0.072 0.108 0.452 290 K N -1.977 118.287 120.400 -0.225 0.000 2.439 290 K HA -0.146 nan 4.320 nan 0.000 0.197 290 K C 1.094 177.637 176.600 -0.096 0.000 1.041 290 K CA 1.274 57.448 56.287 -0.189 0.000 0.970 290 K CB -0.410 31.952 32.500 -0.231 0.000 0.773 290 K HN -0.171 7.907 8.250 -0.286 0.000 0.479 291 A N -4.925 117.852 122.820 -0.073 0.000 2.308 291 A HA 0.237 nan 4.320 nan 0.000 0.217 291 A C -0.464 177.101 177.584 -0.032 0.000 1.216 291 A CA -0.386 51.625 52.037 -0.043 0.000 0.864 291 A CB 0.122 19.104 19.000 -0.031 0.000 0.902 291 A HN -0.319 7.641 8.150 -0.080 0.142 0.499 292 G N -3.468 105.309 108.800 -0.038 0.000 2.132 292 G HA2 -0.306 nan 3.960 nan 0.000 0.228 292 G HA3 -0.306 nan 3.960 nan 0.000 0.228 292 G C -0.491 174.401 174.900 -0.012 0.000 1.000 292 G CA -0.203 44.883 45.100 -0.024 0.000 0.693 292 G HN -0.262 7.811 8.290 -0.055 0.184 0.515 293 G N -0.639 108.153 108.800 -0.013 0.000 3.075 293 G HA2 0.788 nan 3.960 nan 0.000 0.253 293 G HA3 0.788 nan 3.960 nan 0.000 0.253 293 G C -2.029 172.870 174.900 -0.001 0.000 1.353 293 G CA -1.173 43.928 45.100 0.003 0.000 1.051 293 G HN -0.240 7.940 8.290 -0.025 0.095 0.553 294 L N -1.473 119.756 121.223 0.010 0.000 2.333 294 L HA 0.337 nan 4.340 nan 0.000 0.263 294 L C -1.903 174.974 176.870 0.012 0.000 1.014 294 L CA -0.979 53.863 54.840 0.004 0.000 0.820 294 L CB 4.074 46.133 42.059 -0.000 0.000 1.352 294 L HN -0.089 8.154 8.230 0.021 0.000 0.421 295 A N -0.982 121.842 122.820 0.006 0.000 2.476 295 A HA 0.522 nan 4.320 nan 0.000 0.280 295 A C -2.103 175.478 177.584 -0.005 0.000 1.081 295 A CA -0.356 51.691 52.037 0.016 0.000 0.753 295 A CB 2.171 21.189 19.000 0.030 0.000 1.248 295 A HN -0.007 8.142 8.150 -0.002 0.000 0.424 296 T N 4.608 119.146 114.554 -0.026 0.000 2.906 296 T HA 0.656 nan 4.350 nan 0.000 0.295 296 T C 0.098 174.746 174.700 -0.086 0.000 1.075 296 T CA -1.879 60.182 62.100 -0.064 0.000 1.005 296 T CB 3.349 72.159 68.868 -0.095 0.000 1.136 296 T HN 0.330 8.558 8.240 -0.019 0.000 0.498 297 T N 1.885 116.373 114.554 -0.110 0.000 3.113 297 T HA 0.230 nan 4.350 nan 0.000 0.256 297 T C 1.061 175.602 174.700 -0.265 0.000 1.131 297 T CA -0.081 61.941 62.100 -0.130 0.000 1.074 297 T CB 0.271 69.079 68.868 -0.100 0.000 0.944 297 T HN 0.664 8.844 8.240 -0.101 0.000 0.516 298 G N 1.184 109.763 108.800 -0.369 0.000 2.259 298 G HA2 -0.275 nan 3.960 nan 0.000 0.217 298 G HA3 -0.275 nan 3.960 nan 0.000 0.217 298 G C -0.556 174.006 174.900 -0.563 0.000 1.001 298 G CA 0.303 44.942 45.100 -0.768 0.000 0.627 298 G HN -0.072 7.989 8.290 -0.260 0.073 0.501 299 K N 0.875 121.086 120.400 -0.316 0.000 2.380 299 K HA 0.112 nan 4.320 nan 0.000 0.200 299 K C -0.883 175.652 176.600 -0.108 0.000 1.201 299 K CA 0.594 56.776 56.287 -0.176 0.000 0.916 299 K CB 1.991 34.410 32.500 -0.134 0.000 1.187 299 K HN -0.302 7.687 8.250 -0.274 0.096 0.498 300 E N -2.246 117.895 120.200 -0.097 0.000 2.433 300 E HA 0.264 nan 4.350 nan 0.000 0.273 300 E C -2.558 174.010 176.600 -0.054 0.000 0.950 300 E CA -1.999 54.365 56.400 -0.060 0.000 0.796 300 E CB 3.878 33.553 29.700 -0.042 0.000 1.330 300 E HN -0.293 7.997 8.360 -0.117 0.000 0.455 301 A N -1.244 121.557 122.820 -0.032 0.000 2.401 301 A HA 0.186 nan 4.320 nan 0.000 0.259 301 A C 1.284 178.863 177.584 -0.008 0.000 1.103 301 A CA -0.230 51.796 52.037 -0.019 0.000 0.789 301 A CB 0.574 19.570 19.000 -0.007 0.000 1.035 301 A HN 0.422 8.557 8.150 -0.025 0.000 0.491 302 V N 4.646 124.559 119.914 -0.002 0.000 2.332 302 V HA -0.399 nan 4.120 nan 0.000 0.248 302 V C 1.675 177.786 176.094 0.028 0.000 1.055 302 V CA 4.153 66.458 62.300 0.009 0.000 1.038 302 V CB -0.404 31.430 31.823 0.018 0.000 0.651 302 V HN -0.021 8.167 8.190 -0.004 0.000 0.450 303 L N -3.961 117.289 121.223 0.045 0.000 2.456 303 L HA -0.305 nan 4.340 nan 0.000 0.224 303 L C 1.174 178.082 176.870 0.064 0.000 1.148 303 L CA 2.365 57.250 54.840 0.075 0.000 0.825 303 L CB -0.902 41.217 42.059 0.100 0.000 0.937 303 L HN -0.014 8.238 8.230 0.037 0.000 0.450 304 D N -2.097 118.325 120.400 0.037 0.000 2.339 304 D HA -0.015 nan 4.640 nan 0.000 0.217 304 D C 0.146 176.455 176.300 0.015 0.000 1.050 304 D CA 1.116 55.132 54.000 0.026 0.000 0.856 304 D CB 0.346 41.155 40.800 0.015 0.000 0.922 304 D HN -0.637 7.580 8.370 0.026 0.169 0.518 305 I N 1.305 121.883 120.570 0.013 0.000 2.556 305 I HA -0.219 nan 4.170 nan 0.000 0.284 305 I C -0.796 175.320 176.117 -0.001 0.000 1.114 305 I CA 0.810 62.110 61.300 0.000 0.000 1.418 305 I CB 0.666 38.662 38.000 -0.006 0.000 1.394 305 I HN -0.703 7.464 8.210 0.019 0.054 0.552 306 V N 7.792 127.700 119.914 -0.010 0.000 2.389 306 V HA 0.103 nan 4.120 nan 0.000 0.264 306 V C -1.763 174.314 176.094 -0.028 0.000 1.049 306 V CA -3.297 58.991 62.300 -0.020 0.000 0.932 306 V CB -0.833 30.978 31.823 -0.020 0.000 1.011 306 V HN 0.208 8.392 8.190 -0.011 0.000 0.475 307 P HA 0.136 nan 4.420 nan 0.000 0.271 307 P C -1.053 176.220 177.300 -0.045 0.000 1.218 307 P CA -0.042 63.032 63.100 -0.044 0.000 0.780 307 P CB 0.716 32.383 31.700 -0.055 0.000 0.901 308 T N -3.265 111.265 114.554 -0.040 0.000 3.004 308 T HA 0.102 nan 4.350 nan 0.000 0.266 308 T C -0.315 174.365 174.700 -0.034 0.000 0.986 308 T CA -0.525 61.554 62.100 -0.034 0.000 0.902 308 T CB 0.974 69.828 68.868 -0.024 0.000 1.118 308 T HN 0.560 9.133 8.240 -0.038 -0.356 0.522 309 D N 0.561 120.937 120.400 -0.041 0.000 2.947 309 D HA 0.249 nan 4.640 nan 0.000 0.224 309 D C 0.231 176.485 176.300 -0.076 0.000 1.230 309 D CA -1.220 52.757 54.000 -0.039 0.000 0.871 309 D CB 2.450 43.244 40.800 -0.010 0.000 1.671 309 D HN -0.838 7.503 8.370 -0.047 0.000 0.507 310 I N -1.863 118.635 120.570 -0.121 0.000 2.756 310 I HA -0.049 nan 4.170 nan 0.000 0.262 310 I C -0.030 175.896 176.117 -0.319 0.000 1.225 310 I CA 1.644 62.814 61.300 -0.216 0.000 1.472 310 I CB 0.009 37.849 38.000 -0.267 0.000 1.094 310 I HN 0.471 8.623 8.210 -0.097 0.000 0.454 311 H N -1.710 117.359 119.070 -0.002 0.000 2.475 311 H HA 0.271 nan 4.556 nan 0.000 0.276 311 H C -0.905 174.384 175.328 -0.066 0.000 1.126 311 H CA -1.314 54.727 56.048 -0.013 0.000 1.023 311 H CB -0.813 28.987 29.762 0.063 0.000 1.669 311 H HN -0.795 7.632 8.280 -0.042 -0.173 0.573 312 Q N 1.097 120.882 119.800 -0.025 0.000 2.392 312 Q HA -0.122 nan 4.340 nan 0.000 0.262 312 Q C -1.339 174.619 176.000 -0.069 0.000 1.003 312 Q CA 0.346 56.127 55.803 -0.037 0.000 0.888 312 Q CB 1.205 29.913 28.738 -0.050 0.000 1.260 312 Q HN -0.890 7.267 8.270 -0.073 0.069 0.435 313 R N 2.270 122.740 120.500 -0.050 0.000 2.720 313 R HA 0.836 nan 4.340 nan 0.000 0.272 313 R C -1.356 174.913 176.300 -0.051 0.000 0.991 313 R CA -1.125 54.938 56.100 -0.062 0.000 1.010 313 R CB 3.022 33.292 30.300 -0.051 0.000 1.141 313 R HN 0.247 8.498 8.270 -0.032 0.000 0.494 314 A N 1.065 123.855 122.820 -0.051 0.000 2.549 314 A HA 0.492 nan 4.320 nan 0.000 0.297 314 A C -3.193 174.382 177.584 -0.014 0.000 1.061 314 A CA -2.868 49.150 52.037 -0.032 0.000 0.690 314 A CB 1.822 20.803 19.000 -0.032 0.000 1.287 314 A HN 0.536 8.648 8.150 -0.064 0.000 0.402 315 P HA 0.224 nan 4.420 nan 0.000 0.274 315 P C -1.753 175.558 177.300 0.019 0.000 1.231 315 P CA -0.539 62.577 63.100 0.027 0.000 0.790 315 P CB 0.726 32.433 31.700 0.011 0.000 0.951 316 I N 0.295 120.896 120.570 0.052 0.000 2.775 316 I HA 0.343 nan 4.170 nan 0.000 0.295 316 I C -2.372 173.769 176.117 0.039 0.000 1.287 316 I CA -0.872 60.461 61.300 0.054 0.000 1.029 316 I CB 4.163 42.232 38.000 0.114 0.000 1.282 316 I HN -0.209 8.050 8.210 0.083 0.000 0.426 317 I N 6.414 126.993 120.570 0.015 0.000 2.499 317 I HA 0.793 nan 4.170 nan 0.000 0.288 317 I C -2.150 173.998 176.117 0.051 0.000 1.048 317 I CA -0.859 60.436 61.300 -0.008 0.000 1.062 317 I CB 2.688 40.640 38.000 -0.080 0.000 1.238 317 I HN 0.340 8.554 8.210 0.007 0.000 0.426 318 L N 2.006 123.303 121.223 0.124 0.000 2.469 318 L HA 0.968 nan 4.340 nan 0.000 0.256 318 L C -1.659 175.292 176.870 0.134 0.000 1.006 318 L CA -1.718 53.195 54.840 0.122 0.000 0.832 318 L CB 3.010 45.159 42.059 0.150 0.000 1.421 318 L HN 0.800 9.126 8.230 0.159 0.000 0.410 319 G N -2.813 106.044 108.800 0.094 0.000 2.339 319 G HA2 -0.085 nan 3.960 nan 0.000 0.275 319 G HA3 -0.085 nan 3.960 nan 0.000 0.275 319 G C -1.806 173.138 174.900 0.073 0.000 1.323 319 G CA 0.282 45.442 45.100 0.100 0.000 0.927 319 G HN -0.283 8.047 8.290 0.067 0.000 0.486 320 S N 1.930 117.680 115.700 0.084 0.000 2.558 320 S HA 0.054 nan 4.470 nan 0.000 0.293 320 S C -0.259 174.380 174.600 0.064 0.000 1.292 320 S CA 0.040 58.282 58.200 0.070 0.000 1.063 320 S CB -0.610 62.642 63.200 0.087 0.000 0.831 320 S HN -0.008 8.365 8.310 0.105 0.000 0.499 321 P HA -0.247 nan 4.420 nan 0.000 0.216 321 P C 1.573 178.901 177.300 0.046 0.000 1.157 321 P CA 2.701 65.822 63.100 0.035 0.000 0.880 321 P CB 0.252 31.966 31.700 0.025 0.000 0.791 322 E N -2.484 117.753 120.200 0.061 0.000 2.153 322 E HA -0.338 nan 4.350 nan 0.000 0.194 322 E C 2.592 179.253 176.600 0.102 0.000 0.988 322 E CA 3.109 59.553 56.400 0.075 0.000 0.811 322 E CB -0.487 29.262 29.700 0.082 0.000 0.746 322 E HN 0.106 8.502 8.360 0.061 0.000 0.466 323 D N 0.116 120.594 120.400 0.131 0.000 2.162 323 D HA -0.110 nan 4.640 nan 0.000 0.203 323 D C 2.355 178.693 176.300 0.063 0.000 0.967 323 D CA 3.285 57.393 54.000 0.180 0.000 0.840 323 D CB 0.116 41.077 40.800 0.270 0.000 0.972 323 D HN -0.642 7.775 8.370 0.121 0.025 0.482 324 V N 0.497 120.428 119.914 0.027 0.000 2.427 324 V HA -0.329 nan 4.120 nan 0.000 0.248 324 V C 2.117 178.186 176.094 -0.041 0.000 1.051 324 V CA 4.661 66.937 62.300 -0.040 0.000 1.048 324 V CB -0.797 31.019 31.823 -0.012 0.000 0.666 324 V HN -0.080 8.144 8.190 0.057 0.000 0.456 325 T N 1.739 116.294 114.554 0.002 0.000 2.777 325 T HA -0.343 nan 4.350 nan 0.000 0.266 325 T C 1.313 176.025 174.700 0.019 0.000 1.040 325 T CA 5.313 67.419 62.100 0.011 0.000 1.141 325 T CB -0.552 68.331 68.868 0.025 0.000 0.868 325 T HN 0.108 8.361 8.240 0.022 0.000 0.444 326 E N 1.953 122.176 120.200 0.039 0.000 2.085 326 E HA -0.350 nan 4.350 nan 0.000 0.194 326 E C 1.832 178.451 176.600 0.031 0.000 0.994 326 E CA 3.191 59.634 56.400 0.072 0.000 0.801 326 E CB -0.055 29.736 29.700 0.152 0.000 0.743 326 E HN -0.525 7.866 8.360 0.052 0.000 0.453 327 L N -0.380 120.765 121.223 -0.129 0.000 2.093 327 L HA -0.228 nan 4.340 nan 0.000 0.208 327 L C 1.729 178.628 176.870 0.049 0.000 1.085 327 L CA 2.796 57.501 54.840 -0.225 0.000 0.755 327 L CB -0.197 41.520 42.059 -0.571 0.000 0.904 327 L HN -0.569 7.487 8.230 -0.171 0.071 0.435 328 L N -1.338 119.909 121.223 0.039 0.000 2.083 328 L HA -0.565 nan 4.340 nan 0.000 0.209 328 L C 2.056 178.992 176.870 0.109 0.000 1.083 328 L CA 3.530 58.418 54.840 0.080 0.000 0.752 328 L CB -0.648 41.414 42.059 0.005 0.000 0.899 328 L HN 0.117 8.334 8.230 -0.022 0.000 0.433 329 E N -0.330 119.914 120.200 0.073 0.000 2.049 329 E HA -0.444 nan 4.350 nan 0.000 0.198 329 E C 2.577 179.233 176.600 0.094 0.000 1.007 329 E CA 3.383 59.826 56.400 0.071 0.000 0.809 329 E CB -0.243 29.491 29.700 0.057 0.000 0.749 329 E HN -0.131 8.259 8.360 0.051 0.000 0.450 330 I N -0.852 119.773 120.570 0.091 0.000 2.315 330 I HA -0.475 nan 4.170 nan 0.000 0.248 330 I C 2.015 178.190 176.117 0.098 0.000 1.117 330 I CA 3.828 65.181 61.300 0.089 0.000 1.404 330 I CB -0.153 37.864 38.000 0.027 0.000 1.071 330 I HN -0.637 7.620 8.210 0.078 0.000 0.419 331 Y N -0.967 119.350 120.300 0.027 0.000 2.293 331 Y HA -0.482 nan 4.550 nan 0.000 0.291 331 Y C 2.479 178.415 175.900 0.060 0.000 1.137 331 Y CA 3.976 62.085 58.100 0.015 0.000 1.202 331 Y CB -0.434 38.004 38.460 -0.036 0.000 0.990 331 Y HN -0.172 8.156 8.280 0.214 0.080 0.537 332 Q N -1.594 118.327 119.800 0.202 0.000 2.096 332 Q HA -0.203 nan 4.340 nan 0.000 0.197 332 Q C 1.814 177.873 176.000 0.098 0.000 0.964 332 Q CA 2.234 58.113 55.803 0.127 0.000 0.838 332 Q CB 0.568 29.354 28.738 0.081 0.000 0.906 332 Q HN -0.208 8.055 8.270 0.187 0.119 0.444 333 K N -1.328 119.122 120.400 0.083 0.000 3.277 333 K HA -0.135 nan 4.320 nan 0.000 0.291 333 K C -0.286 176.251 176.600 -0.105 0.000 0.994 333 K CA 1.132 57.411 56.287 -0.013 0.000 1.147 333 K CB -1.654 30.819 32.500 -0.044 0.000 1.185 333 K HN -0.351 7.961 8.250 0.104 0.000 0.422 334 H N -3.707 115.365 119.070 0.004 0.000 3.676 334 H HA 0.046 nan 4.556 nan 0.000 0.268 334 H C -1.742 173.595 175.328 0.015 0.000 1.127 334 H CA -0.043 56.001 56.048 -0.007 0.000 1.162 334 H CB 1.843 31.578 29.762 -0.045 0.000 1.967 334 H HN 0.056 8.325 8.280 0.114 0.079 0.850 335 A N 0.000 122.888 122.820 0.114 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.090 52.037 0.088 0.000 0.836 335 A CB 0.000 19.063 19.000 0.105 0.000 0.831 335 A HN 0.000 8.198 8.150 0.080 0.000 0.486