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 2jls_1_A DATA FIRST_RESID 176 DATA SEQUENCE YEVDEDIFRK KRLTIMDLHP GAGKTKRILP SIVREALKRR LRTLILAPTR DATA SEQUENCE VVAAEMEEAL RGLPIRYQTP AVKSDHTGRE IVDLMCHATF TTRLLSSTRV DATA SEQUENCE PNYNLIVMDE AHFTDPCSVA ARGYISTRVE MGEAAAIFMT ATPPGSTDPF DATA SEQUENCE PQSNSPIEDI EREIPERSWN TGFDWITDYQ GKTVWFVPSI KAGNDIANCL DATA SEQUENCE RKSGKRVIQL SRKTFDTEYP KTKLTDWDFV VTTDISEMGA NFRAGRVIDP DATA SEQUENCE RRCLKPVILT DGPERVILAG PIPVTPASAA QRRGRIGRNP AQEDDQYVFS DATA SEQUENCE GDPLKNDEDH AHWTEAKMLL DNIYTPEGII PTLFGPEREK TQAIDGEFRL DATA SEQUENCE RGEQRKTFVE LMRRGDLPVW LSYKVASAGI SYKDREWCFT GERNNQILEE DATA SEQUENCE NMEVEIWTRE GEKKKLRPKW LDARVYADPM ALKDFKEFAS GRK 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.919 175.900 0.031 0.000 1.272 176 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 176 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 177 E N 4.458 124.300 120.200 -0.596 0.000 2.115 177 E HA 0.645 4.961 4.350 -0.057 0.000 0.282 177 E C -0.622 175.539 176.600 -0.732 0.000 0.987 177 E CA -0.277 55.841 56.400 -0.470 0.000 0.797 177 E CB 0.963 30.511 29.700 -0.254 0.000 1.086 177 E HN 1.208 nan 8.360 nan 0.000 0.397 178 V N 0.436 120.142 119.914 -0.347 0.000 2.614 178 V HA 0.399 4.484 4.120 -0.057 0.000 0.291 178 V C 0.214 176.298 176.094 -0.017 0.000 1.049 178 V CA -1.092 61.144 62.300 -0.106 0.000 1.038 178 V CB 1.412 33.377 31.823 0.236 0.000 0.980 178 V HN 0.695 nan 8.190 nan 0.000 0.481 179 D N 3.282 123.675 120.400 -0.012 0.000 2.389 179 D HA 0.088 4.694 4.640 -0.057 0.000 0.247 179 D C 1.312 177.677 176.300 0.108 0.000 1.128 179 D CA 0.252 54.260 54.000 0.013 0.000 0.884 179 D CB 1.398 42.186 40.800 -0.019 0.000 1.194 179 D HN 0.876 nan 8.370 nan 0.000 0.441 180 E N 1.899 122.175 120.200 0.126 0.000 2.208 180 E HA -0.176 4.139 4.350 -0.057 0.000 0.193 180 E C 0.761 177.484 176.600 0.205 0.000 0.988 180 E CA 0.640 57.172 56.400 0.220 0.000 0.828 180 E CB -0.003 29.766 29.700 0.116 0.000 0.763 180 E HN 0.440 nan 8.360 nan 0.000 0.478 181 D N 1.297 121.744 120.400 0.078 0.000 2.317 181 D HA -0.062 4.544 4.640 -0.057 0.000 0.211 181 D C 2.067 178.353 176.300 -0.023 0.000 0.966 181 D CA 0.879 54.900 54.000 0.035 0.000 0.876 181 D CB -0.075 40.729 40.800 0.007 0.000 0.927 181 D HN 0.505 nan 8.370 nan 0.000 0.519 182 I N -2.701 117.792 120.570 -0.129 0.000 2.830 182 I HA -0.062 4.074 4.170 -0.057 0.000 0.263 182 I C 0.812 176.702 176.117 -0.378 0.000 1.230 182 I CA 0.835 61.955 61.300 -0.300 0.000 1.480 182 I CB -0.346 37.400 38.000 -0.424 0.000 1.095 182 I HN -0.161 nan 8.210 nan 0.000 0.455 183 F N 1.482 121.430 119.950 -0.003 0.000 2.776 183 F HA 0.314 4.807 4.527 -0.057 0.000 0.300 183 F C 1.365 177.163 175.800 -0.003 0.000 1.116 183 F CA -0.194 57.806 58.000 -0.001 0.000 1.375 183 F CB -0.243 38.760 39.000 0.005 0.000 1.109 183 F HN -0.168 nan 8.300 nan 0.000 0.585 184 R N 1.616 122.188 120.500 0.120 0.000 2.438 184 R HA 0.160 4.465 4.340 -0.057 0.000 0.287 184 R C 0.326 176.645 176.300 0.033 0.000 1.077 184 R CA -0.331 55.812 56.100 0.071 0.000 1.034 184 R CB 0.623 30.951 30.300 0.046 0.000 0.993 184 R HN 0.083 nan 8.270 nan 0.000 0.459 185 K N 2.143 122.563 120.400 0.033 0.000 2.469 185 K HA -0.125 4.160 4.320 -0.057 0.000 0.274 185 K C 0.554 177.152 176.600 -0.003 0.000 0.983 185 K CA 0.625 56.921 56.287 0.015 0.000 0.974 185 K CB 0.281 32.793 32.500 0.020 0.000 0.913 185 K HN 0.518 nan 8.250 nan 0.000 0.493 186 K N -0.037 120.353 120.400 -0.016 0.000 3.512 186 K HA -0.205 4.080 4.320 -0.057 0.000 0.309 186 K C -0.558 176.019 176.600 -0.037 0.000 1.350 186 K CA 0.779 57.051 56.287 -0.025 0.000 0.960 186 K CB -0.302 32.189 32.500 -0.016 0.000 1.290 186 K HN 0.461 nan 8.250 nan 0.000 0.454 187 R N 1.247 121.717 120.500 -0.049 0.000 2.338 187 R HA 0.391 4.696 4.340 -0.057 0.000 0.317 187 R C -1.219 175.009 176.300 -0.120 0.000 0.968 187 R CA -0.580 55.477 56.100 -0.071 0.000 0.849 187 R CB 1.155 31.417 30.300 -0.063 0.000 1.128 187 R HN 0.225 nan 8.270 nan 0.000 0.448 188 L N 3.519 124.658 121.223 -0.140 0.000 2.316 188 L HA 0.386 4.691 4.340 -0.057 0.000 0.280 188 L C -0.763 175.984 176.870 -0.205 0.000 1.006 188 L CA -0.236 54.456 54.840 -0.246 0.000 0.836 188 L CB 1.883 43.766 42.059 -0.293 0.000 1.221 188 L HN 0.539 nan 8.230 nan 0.000 0.418 189 T N 5.743 120.163 114.554 -0.223 0.000 2.744 189 T HA 0.432 4.748 4.350 -0.057 0.000 0.291 189 T C 0.162 174.799 174.700 -0.105 0.000 0.957 189 T CA -0.342 61.676 62.100 -0.137 0.000 1.002 189 T CB 0.826 69.618 68.868 -0.128 0.000 0.919 189 T HN 0.261 nan 8.240 nan 0.000 0.468 190 I N 4.184 124.740 120.570 -0.023 0.000 2.294 190 I HA 0.204 4.339 4.170 -0.057 0.000 0.295 190 I C 0.386 176.531 176.117 0.047 0.000 1.098 190 I CA -0.153 61.182 61.300 0.059 0.000 1.277 190 I CB 0.253 38.325 38.000 0.121 0.000 1.434 190 I HN 0.662 nan 8.210 nan 0.000 0.498 191 M N 7.085 126.712 119.600 0.045 0.000 2.725 191 M HA 0.077 4.523 4.480 -0.057 0.000 0.322 191 M C 0.080 176.400 176.300 0.033 0.000 1.393 191 M CA -0.286 55.029 55.300 0.025 0.000 1.452 191 M CB -0.233 32.367 32.600 -0.000 0.000 1.242 191 M HN 0.405 nan 8.290 nan 0.000 0.487 192 D N 3.512 123.935 120.400 0.039 0.000 2.722 192 D HA 0.105 4.710 4.640 -0.057 0.000 0.239 192 D C -0.288 176.027 176.300 0.026 0.000 1.249 192 D CA -0.344 53.680 54.000 0.040 0.000 0.830 192 D CB -0.184 40.650 40.800 0.056 0.000 1.025 192 D HN 0.285 nan 8.370 nan 0.000 0.486 193 L N 2.707 123.928 121.223 -0.003 0.000 2.514 193 L HA 0.066 4.372 4.340 -0.057 0.000 0.280 193 L C 1.445 178.277 176.870 -0.064 0.000 1.223 193 L CA -0.130 54.690 54.840 -0.033 0.000 0.864 193 L CB -0.016 41.983 42.059 -0.099 0.000 1.118 193 L HN 0.334 nan 8.230 nan 0.000 0.494 194 H N 2.734 121.801 119.070 -0.006 0.000 2.964 194 H HA 0.050 4.572 4.556 -0.057 0.000 0.368 194 H C -2.363 172.952 175.328 -0.020 0.000 1.212 194 H CA -1.676 54.362 56.048 -0.015 0.000 1.421 194 H CB -0.508 29.248 29.762 -0.010 0.000 1.385 194 H HN 0.374 nan 8.280 nan 0.000 0.614 195 P HA 0.046 nan 4.420 nan 0.000 0.263 195 P C 0.941 178.241 177.300 -0.001 0.000 1.195 195 P CA 1.849 64.950 63.100 0.002 0.000 0.762 195 P CB 0.346 32.060 31.700 0.024 0.000 0.799 196 G N 3.039 111.795 108.800 -0.072 0.000 2.176 196 G HA2 -0.320 3.606 3.960 -0.057 0.000 0.253 196 G HA3 -0.320 3.606 3.960 -0.057 0.000 0.253 196 G C 1.117 175.924 174.900 -0.155 0.000 0.979 196 G CA 0.297 45.365 45.100 -0.054 0.000 0.641 196 G HN 0.657 nan 8.290 nan 0.000 0.530 197 A N -0.152 122.428 122.820 -0.400 0.000 2.067 197 A HA 0.489 4.774 4.320 -0.057 0.000 0.219 197 A C 2.447 179.906 177.584 -0.208 0.000 1.158 197 A CA 2.322 54.085 52.037 -0.457 0.000 0.661 197 A CB -0.348 18.233 19.000 -0.698 0.000 0.801 197 A HN 2.511 nan 8.150 nan 0.000 0.452 198 G N -1.256 107.442 108.800 -0.170 0.000 2.189 198 G HA2 -0.127 3.799 3.960 -0.057 0.000 0.113 198 G HA3 -0.127 3.799 3.960 -0.057 0.000 0.113 198 G C 0.567 175.369 174.900 -0.164 0.000 1.038 198 G CA 0.361 45.381 45.100 -0.134 0.000 0.704 198 G HN 0.414 nan 8.290 nan 0.000 0.490 199 K N -0.435 119.877 120.400 -0.147 0.000 2.031 199 K HA 0.008 4.294 4.320 -0.057 0.000 0.205 199 K C 2.509 179.048 176.600 -0.101 0.000 1.049 199 K CA 1.791 57.996 56.287 -0.136 0.000 0.939 199 K CB -0.145 32.297 32.500 -0.095 0.000 0.717 199 K HN 0.268 nan 8.250 nan 0.000 0.438 200 T N 1.217 115.729 114.554 -0.070 0.000 2.809 200 T HA -0.015 4.300 4.350 -0.057 0.000 0.260 200 T C 1.732 176.404 174.700 -0.047 0.000 1.039 200 T CA 0.927 62.998 62.100 -0.048 0.000 1.141 200 T CB 0.096 68.944 68.868 -0.035 0.000 0.869 200 T HN 0.022 nan 8.240 nan 0.000 0.437 201 K N 0.724 121.094 120.400 -0.049 0.000 2.186 201 K HA 0.216 4.502 4.320 -0.057 0.000 0.202 201 K C 2.306 178.883 176.600 -0.039 0.000 1.052 201 K CA 0.712 56.978 56.287 -0.034 0.000 0.965 201 K CB 0.105 32.591 32.500 -0.023 0.000 0.746 201 K HN 0.273 nan 8.250 nan 0.000 0.457 202 R N -0.054 120.403 120.500 -0.072 0.000 2.098 202 R HA 0.111 4.417 4.340 -0.057 0.000 0.203 202 R C 2.339 178.573 176.300 -0.109 0.000 1.166 202 R CA 0.572 56.627 56.100 -0.075 0.000 1.090 202 R CB -0.312 29.933 30.300 -0.091 0.000 0.992 202 R HN 0.092 nan 8.270 nan 0.000 0.477 203 I N -0.161 120.266 120.570 -0.238 0.000 2.617 203 I HA -0.068 4.068 4.170 -0.057 0.000 0.256 203 I C 2.005 178.065 176.117 -0.094 0.000 1.167 203 I CA 1.091 62.191 61.300 -0.334 0.000 1.469 203 I CB -0.389 37.161 38.000 -0.750 0.000 1.098 203 I HN -0.001 nan 8.210 nan 0.000 0.436 204 L N 1.964 123.146 121.223 -0.070 0.000 1.989 204 L HA 0.006 4.312 4.340 -0.057 0.000 0.211 204 L C -0.373 176.512 176.870 0.025 0.000 1.071 204 L CA 2.327 57.158 54.840 -0.015 0.000 0.749 204 L CB -1.930 40.117 42.059 -0.020 0.000 0.890 204 L HN 0.177 nan 8.230 nan 0.000 0.431 205 P HA -0.076 nan 4.420 nan 0.000 0.220 205 P C 1.706 179.049 177.300 0.071 0.000 1.148 205 P CA 1.542 64.666 63.100 0.040 0.000 0.803 205 P CB -0.030 31.688 31.700 0.029 0.000 0.782 206 S N -0.786 114.973 115.700 0.098 0.000 2.383 206 S HA -0.057 4.379 4.470 -0.057 0.000 0.227 206 S C 1.865 176.585 174.600 0.200 0.000 1.026 206 S CA 0.920 59.217 58.200 0.161 0.000 0.981 206 S CB -0.899 62.463 63.200 0.270 0.000 0.818 206 S HN 0.142 nan 8.310 nan 0.000 0.472 207 I N 1.032 121.725 120.570 0.205 0.000 2.286 207 I HA -0.102 4.034 4.170 -0.057 0.000 0.245 207 I C 2.112 178.379 176.117 0.250 0.000 1.104 207 I CA 0.761 62.233 61.300 0.286 0.000 1.397 207 I CB -0.350 37.755 38.000 0.175 0.000 1.072 207 I HN 0.143 nan 8.210 nan 0.000 0.417 208 V N 0.862 120.859 119.914 0.139 0.000 2.295 208 V HA -0.254 3.831 4.120 -0.057 0.000 0.246 208 V C 2.545 178.679 176.094 0.067 0.000 1.049 208 V CA 1.783 64.140 62.300 0.095 0.000 1.024 208 V CB -0.752 31.105 31.823 0.057 0.000 0.648 208 V HN 0.360 nan 8.190 nan 0.000 0.447 209 R N -0.218 120.317 120.500 0.059 0.000 2.096 209 R HA -0.203 4.103 4.340 -0.057 0.000 0.235 209 R C 2.367 178.660 176.300 -0.012 0.000 1.127 209 R CA 1.668 57.783 56.100 0.026 0.000 0.968 209 R CB -0.241 30.078 30.300 0.032 0.000 0.861 209 R HN 0.476 nan 8.270 nan 0.000 0.440 210 E N 0.724 120.917 120.200 -0.011 0.000 2.152 210 E HA -0.053 4.263 4.350 -0.057 0.000 0.192 210 E C 1.704 178.097 176.600 -0.345 0.000 0.983 210 E CA 1.301 57.602 56.400 -0.166 0.000 0.818 210 E CB -0.067 29.559 29.700 -0.125 0.000 0.758 210 E HN 0.293 nan 8.360 nan 0.000 0.467 211 A N 0.424 123.148 122.820 -0.160 0.000 1.933 211 A HA -0.109 4.176 4.320 -0.057 0.000 0.218 211 A C 2.255 179.796 177.584 -0.072 0.000 1.175 211 A CA 1.299 53.280 52.037 -0.094 0.000 0.628 211 A CB -0.652 18.426 19.000 0.131 0.000 0.814 211 A HN 0.337 nan 8.150 nan 0.000 0.444 212 L N -0.621 120.576 121.223 -0.042 0.000 2.056 212 L HA -0.166 4.139 4.340 -0.057 0.000 0.207 212 L C 3.205 180.043 176.870 -0.053 0.000 1.078 212 L CA 1.627 56.450 54.840 -0.028 0.000 0.749 212 L CB -0.590 41.463 42.059 -0.010 0.000 0.901 212 L HN 0.488 nan 8.230 nan 0.000 0.433 213 K N 0.723 121.074 120.400 -0.081 0.000 2.103 213 K HA -0.178 4.108 4.320 -0.057 0.000 0.207 213 K C 2.098 178.637 176.600 -0.101 0.000 1.048 213 K CA 1.745 57.979 56.287 -0.087 0.000 0.930 213 K CB -0.828 31.610 32.500 -0.103 0.000 0.716 213 K HN 0.371 nan 8.250 nan 0.000 0.444 214 R N -0.773 119.639 120.500 -0.147 0.000 2.313 214 R HA 0.168 4.474 4.340 -0.057 0.000 0.199 214 R C -0.021 176.239 176.300 -0.066 0.000 0.958 214 R CA 0.096 56.118 56.100 -0.131 0.000 1.047 214 R CB 0.125 30.293 30.300 -0.219 0.000 0.955 214 R HN 0.476 nan 8.270 nan 0.000 0.481 215 R N 0.344 120.816 120.500 -0.047 0.000 3.651 215 R HA -0.169 4.136 4.340 -0.057 0.000 0.292 215 R C -0.757 175.548 176.300 0.008 0.000 1.161 215 R CA 0.433 56.524 56.100 -0.015 0.000 0.787 215 R CB -2.411 27.883 30.300 -0.011 0.000 1.249 215 R HN 0.228 nan 8.270 nan 0.000 0.476 216 L N 0.694 121.926 121.223 0.014 0.000 2.371 216 L HA 0.289 4.594 4.340 -0.057 0.000 0.272 216 L C 1.042 177.961 176.870 0.082 0.000 1.124 216 L CA -0.686 54.187 54.840 0.055 0.000 0.816 216 L CB 0.633 42.740 42.059 0.080 0.000 1.129 216 L HN -0.023 nan 8.230 nan 0.000 0.448 217 R N 1.831 122.395 120.500 0.108 0.000 2.309 217 R HA 0.169 4.474 4.340 -0.057 0.000 0.331 217 R C -0.836 175.619 176.300 0.259 0.000 1.116 217 R CA 0.090 56.286 56.100 0.160 0.000 0.970 217 R CB -0.131 30.243 30.300 0.123 0.000 1.024 217 R HN 0.553 nan 8.270 nan 0.000 0.472 218 T N 5.186 119.864 114.554 0.207 0.000 2.829 218 T HA 0.436 4.752 4.350 -0.057 0.000 0.282 218 T C -0.976 173.707 174.700 -0.028 0.000 0.990 218 T CA -0.579 61.586 62.100 0.109 0.000 1.028 218 T CB 1.215 70.125 68.868 0.069 0.000 0.951 218 T HN 0.377 nan 8.240 nan 0.000 0.460 219 L N 4.474 125.530 121.223 -0.278 0.000 2.356 219 L HA 0.617 4.923 4.340 -0.057 0.000 0.277 219 L C -1.432 175.233 176.870 -0.341 0.000 0.996 219 L CA -0.725 53.764 54.840 -0.585 0.000 0.822 219 L CB 1.062 42.318 42.059 -1.338 0.000 1.256 219 L HN 0.484 nan 8.230 nan 0.000 0.413 220 I N 6.389 126.811 120.570 -0.248 0.000 2.378 220 I HA 0.373 4.508 4.170 -0.057 0.000 0.291 220 I C -0.573 175.465 176.117 -0.132 0.000 0.992 220 I CA -0.505 60.711 61.300 -0.141 0.000 1.154 220 I CB 1.416 39.380 38.000 -0.060 0.000 1.315 220 I HN 0.533 nan 8.210 nan 0.000 0.448 221 L N 5.576 126.750 121.223 -0.082 0.000 2.305 221 L HA 0.701 5.007 4.340 -0.057 0.000 0.284 221 L C 0.266 177.229 176.870 0.155 0.000 1.013 221 L CA -0.551 54.309 54.840 0.034 0.000 0.819 221 L CB 1.761 43.824 42.059 0.007 0.000 1.227 221 L HN 0.687 nan 8.230 nan 0.000 0.417 222 A N 5.353 128.225 122.820 0.087 0.000 2.312 222 A HA 0.724 5.010 4.320 -0.057 0.000 0.328 222 A C -1.859 175.496 177.584 -0.381 0.000 1.158 222 A CA -1.527 50.476 52.037 -0.055 0.000 0.821 222 A CB 0.938 19.913 19.000 -0.041 0.000 1.170 222 A HN 0.541 nan 8.150 nan 0.000 0.490 223 P HA -0.035 nan 4.420 nan 0.000 0.217 223 P C 0.639 177.681 177.300 -0.429 0.000 1.151 223 P CA 1.790 64.374 63.100 -0.859 0.000 0.828 223 P CB -0.052 31.200 31.700 -0.747 0.000 0.788 224 T N -4.974 109.380 114.554 -0.334 0.000 2.906 224 T HA 0.508 4.824 4.350 -0.057 0.000 0.295 224 T C 0.900 175.538 174.700 -0.104 0.000 1.075 224 T CA -0.846 61.116 62.100 -0.230 0.000 1.005 224 T CB 2.623 71.266 68.868 -0.375 0.000 1.136 224 T HN -0.251 nan 8.240 nan 0.000 0.498 225 R N 0.776 121.258 120.500 -0.029 0.000 2.091 225 R HA -0.037 4.269 4.340 -0.057 0.000 0.238 225 R C 1.931 178.206 176.300 -0.041 0.000 1.136 225 R CA 1.888 57.989 56.100 0.001 0.000 0.959 225 R CB -1.459 28.856 30.300 0.025 0.000 0.856 225 R HN 0.592 nan 8.270 nan 0.000 0.437 226 V N -0.481 119.430 119.914 -0.005 0.000 2.287 226 V HA -0.239 3.846 4.120 -0.057 0.000 0.248 226 V C 2.269 178.318 176.094 -0.075 0.000 1.053 226 V CA 1.925 64.213 62.300 -0.020 0.000 1.027 226 V CB -0.352 31.478 31.823 0.012 0.000 0.646 226 V HN 0.224 nan 8.190 nan 0.000 0.447 227 V N 0.074 119.921 119.914 -0.112 0.000 2.343 227 V HA -0.259 3.826 4.120 -0.057 0.000 0.247 227 V C 2.664 178.717 176.094 -0.068 0.000 1.051 227 V CA 1.943 64.175 62.300 -0.114 0.000 1.036 227 V CB -1.083 30.645 31.823 -0.159 0.000 0.654 227 V HN 0.577 nan 8.190 nan 0.000 0.451 228 A N 0.103 122.893 122.820 -0.050 0.000 1.883 228 A HA -0.183 4.103 4.320 -0.057 0.000 0.217 228 A C 2.450 180.003 177.584 -0.053 0.000 1.186 228 A CA 2.256 54.294 52.037 0.001 0.000 0.624 228 A CB -0.876 18.192 19.000 0.113 0.000 0.822 228 A HN 0.590 nan 8.150 nan 0.000 0.444 229 A N -0.308 122.442 122.820 -0.117 0.000 1.940 229 A HA -0.204 4.082 4.320 -0.057 0.000 0.219 229 A C 1.913 179.461 177.584 -0.059 0.000 1.176 229 A CA 1.777 53.739 52.037 -0.125 0.000 0.631 229 A CB -0.550 18.378 19.000 -0.121 0.000 0.814 229 A HN 0.667 nan 8.150 nan 0.000 0.446 230 E N -0.725 119.452 120.200 -0.038 0.000 2.106 230 E HA -0.153 4.162 4.350 -0.057 0.000 0.192 230 E C 2.103 178.695 176.600 -0.014 0.000 0.984 230 E CA 1.330 57.719 56.400 -0.018 0.000 0.806 230 E CB -0.258 29.435 29.700 -0.012 0.000 0.750 230 E HN 0.671 nan 8.360 nan 0.000 0.458 231 M N 0.859 120.450 119.600 -0.014 0.000 2.086 231 M HA -0.197 4.249 4.480 -0.057 0.000 0.261 231 M C 2.408 178.713 176.300 0.008 0.000 1.067 231 M CA 1.677 56.977 55.300 -0.001 0.000 1.116 231 M CB -0.461 32.144 32.600 0.008 0.000 1.348 231 M HN 0.125 nan 8.290 nan 0.000 0.407 232 E N 0.238 120.443 120.200 0.009 0.000 2.150 232 E HA -0.243 4.073 4.350 -0.057 0.000 0.193 232 E C 1.732 178.335 176.600 0.005 0.000 0.985 232 E CA 1.405 57.815 56.400 0.017 0.000 0.814 232 E CB -0.320 29.394 29.700 0.023 0.000 0.752 232 E HN 0.418 nan 8.360 nan 0.000 0.466 233 E N 1.647 121.844 120.200 -0.006 0.000 2.072 233 E HA -0.108 4.207 4.350 -0.057 0.000 0.191 233 E C 1.993 178.595 176.600 0.003 0.000 0.985 233 E CA 1.735 58.133 56.400 -0.004 0.000 0.801 233 E CB -0.336 29.359 29.700 -0.007 0.000 0.750 233 E HN 0.357 nan 8.360 nan 0.000 0.452 234 A N -0.013 122.809 122.820 0.004 0.000 1.968 234 A HA 0.011 4.297 4.320 -0.057 0.000 0.217 234 A C 1.851 179.441 177.584 0.010 0.000 1.169 234 A CA 0.965 53.005 52.037 0.006 0.000 0.638 234 A CB -0.285 18.717 19.000 0.004 0.000 0.812 234 A HN 0.303 nan 8.150 nan 0.000 0.446 235 L N -1.218 120.013 121.223 0.013 0.000 2.685 235 L HA 0.240 4.545 4.340 -0.057 0.000 0.233 235 L C 1.966 178.846 176.870 0.018 0.000 1.173 235 L CA -0.170 54.681 54.840 0.017 0.000 0.961 235 L CB -0.169 41.903 42.059 0.021 0.000 1.217 235 L HN 0.321 nan 8.230 nan 0.000 0.478 236 R N 1.000 121.509 120.500 0.015 0.000 2.127 236 R HA -0.140 4.166 4.340 -0.057 0.000 0.238 236 R C 2.196 178.504 176.300 0.014 0.000 1.134 236 R CA 1.494 57.602 56.100 0.014 0.000 0.975 236 R CB -0.203 30.103 30.300 0.010 0.000 0.865 236 R HN 0.457 nan 8.270 nan 0.000 0.447 237 G N -0.036 108.772 108.800 0.014 0.000 2.534 237 G HA2 -0.032 3.893 3.960 -0.057 0.000 0.217 237 G HA3 -0.032 3.893 3.960 -0.057 0.000 0.217 237 G C 0.520 175.428 174.900 0.014 0.000 1.128 237 G CA 0.161 45.269 45.100 0.013 0.000 0.784 237 G HN 0.104 nan 8.290 nan 0.000 0.542 238 L N 0.140 121.372 121.223 0.016 0.000 2.416 238 L HA 0.324 4.629 4.340 -0.057 0.000 0.262 238 L C -1.990 174.891 176.870 0.017 0.000 1.093 238 L CA -2.171 52.679 54.840 0.017 0.000 0.801 238 L CB 1.508 43.579 42.059 0.020 0.000 1.191 238 L HN -0.180 nan 8.230 nan 0.000 0.459 239 P HA 0.130 nan 4.420 nan 0.000 0.235 239 P C -0.759 176.554 177.300 0.021 0.000 1.765 239 P CA 0.111 63.220 63.100 0.015 0.000 1.034 239 P CB -0.487 31.219 31.700 0.009 0.000 1.984 240 I N 1.582 122.168 120.570 0.027 0.000 2.440 240 I HA 0.383 4.519 4.170 -0.057 0.000 0.294 240 I C 0.838 176.982 176.117 0.045 0.000 0.995 240 I CA -0.709 60.613 61.300 0.036 0.000 1.306 240 I CB 1.362 39.387 38.000 0.042 0.000 1.407 240 I HN 0.109 nan 8.210 nan 0.000 0.501 241 R N 5.291 125.820 120.500 0.049 0.000 2.473 241 R HA 0.257 4.562 4.340 -0.057 0.000 0.303 241 R C -1.310 175.033 176.300 0.072 0.000 1.002 241 R CA -0.605 55.530 56.100 0.058 0.000 0.884 241 R CB 0.713 31.032 30.300 0.032 0.000 1.173 241 R HN 0.487 nan 8.270 nan 0.000 0.464 242 Y N 3.482 123.787 120.300 0.009 0.000 2.442 242 Y HA 0.194 4.703 4.550 -0.068 0.000 0.330 242 Y C -0.642 175.268 175.900 0.017 0.000 1.129 242 Y CA 0.447 58.552 58.100 0.008 0.000 1.365 242 Y CB 0.953 39.416 38.460 0.005 0.000 1.233 242 Y HN 0.483 nan 8.280 nan 0.000 0.529 243 Q N 5.155 124.457 119.800 -0.831 0.000 2.347 243 Q HA 0.164 4.469 4.340 -0.057 0.000 0.262 243 Q C -0.247 175.282 176.000 -0.784 0.000 0.980 243 Q CA -0.439 55.025 55.803 -0.566 0.000 0.867 243 Q CB 1.675 30.247 28.738 -0.276 0.000 1.242 243 Q HN 0.805 nan 8.270 nan 0.000 0.453 244 T N 2.503 116.849 114.554 -0.346 0.000 2.910 244 T HA 0.255 4.570 4.350 -0.057 0.000 0.293 244 T C -1.478 173.183 174.700 -0.064 0.000 1.015 244 T CA -1.729 60.314 62.100 -0.096 0.000 1.094 244 T CB 0.695 69.618 68.868 0.092 0.000 0.968 244 T HN 0.300 nan 8.240 nan 0.000 0.521 245 P HA 0.080 nan 4.420 nan 0.000 0.226 245 P C 1.068 178.362 177.300 -0.011 0.000 1.153 245 P CA 0.451 63.542 63.100 -0.015 0.000 0.777 245 P CB -0.095 31.606 31.700 0.001 0.000 0.794 246 A N -0.249 122.575 122.820 0.007 0.000 2.172 246 A HA 0.062 4.347 4.320 -0.057 0.000 0.216 246 A C 1.152 178.733 177.584 -0.005 0.000 1.154 246 A CA 0.788 52.828 52.037 0.005 0.000 0.701 246 A CB -0.583 18.431 19.000 0.023 0.000 0.789 246 A HN 0.127 nan 8.150 nan 0.000 0.465 247 V N -0.133 119.775 119.914 -0.010 0.000 2.495 247 V HA 0.195 4.281 4.120 -0.057 0.000 0.298 247 V C 0.648 176.730 176.094 -0.021 0.000 1.031 247 V CA -0.589 61.704 62.300 -0.013 0.000 0.871 247 V CB 1.777 33.596 31.823 -0.007 0.000 0.988 247 V HN 0.440 nan 8.190 nan 0.000 0.432 248 K N 2.047 122.433 120.400 -0.024 0.000 2.186 248 K HA 0.136 4.421 4.320 -0.057 0.000 0.202 248 K C 0.509 177.100 176.600 -0.015 0.000 1.052 248 K CA 0.902 57.170 56.287 -0.032 0.000 0.965 248 K CB 0.342 32.813 32.500 -0.048 0.000 0.746 248 K HN 0.781 nan 8.250 nan 0.000 0.457 249 S N 0.029 115.727 115.700 -0.003 0.000 2.547 249 S HA 0.324 4.759 4.470 -0.057 0.000 0.270 249 S C -2.019 172.601 174.600 0.033 0.000 1.150 249 S CA -1.145 57.068 58.200 0.022 0.000 0.850 249 S CB 2.185 65.390 63.200 0.008 0.000 1.118 249 S HN 0.056 nan 8.310 nan 0.000 0.461 250 D N 0.381 120.818 120.400 0.061 0.000 2.319 250 D HA 0.260 4.866 4.640 -0.057 0.000 0.237 250 D C -1.375 174.982 176.300 0.094 0.000 1.353 250 D CA -0.159 53.878 54.000 0.061 0.000 0.992 250 D CB 0.770 41.588 40.800 0.031 0.000 1.368 250 D HN 0.652 nan 8.370 nan 0.000 0.564 251 H N 2.749 121.820 119.070 0.001 0.000 2.481 251 H HA 0.531 5.052 4.556 -0.058 0.000 0.333 251 H C -0.721 174.609 175.328 0.002 0.000 1.066 251 H CA -0.313 55.733 56.048 -0.002 0.000 1.209 251 H CB 1.459 31.212 29.762 -0.015 0.000 1.445 251 H HN 0.459 nan 8.280 nan 0.000 0.488 252 T N 0.802 115.088 114.554 -0.447 0.000 2.940 252 T HA 0.386 4.702 4.350 -0.057 0.000 0.288 252 T C 0.982 175.433 174.700 -0.416 0.000 1.033 252 T CA -0.796 61.130 62.100 -0.289 0.000 1.033 252 T CB 1.581 70.351 68.868 -0.163 0.000 1.079 252 T HN 0.579 nan 8.240 nan 0.000 0.496 253 G N 0.950 109.654 108.800 -0.160 0.000 3.639 253 G HA2 0.424 4.350 3.960 -0.057 0.000 0.279 253 G HA3 0.424 4.350 3.960 -0.057 0.000 0.279 253 G C 0.143 175.001 174.900 -0.070 0.000 1.312 253 G CA -0.609 44.441 45.100 -0.084 0.000 1.355 253 G HN 0.649 nan 8.290 nan 0.000 0.595 254 R N -0.477 119.960 120.500 -0.105 0.000 2.799 254 R HA 0.302 4.608 4.340 -0.057 0.000 0.270 254 R C -0.764 175.503 176.300 -0.055 0.000 1.010 254 R CA -0.922 55.141 56.100 -0.061 0.000 0.916 254 R CB 1.757 32.028 30.300 -0.049 0.000 1.228 254 R HN 0.249 nan 8.270 nan 0.000 0.469 255 E N 2.471 122.654 120.200 -0.027 0.000 2.220 255 E HA 0.157 4.473 4.350 -0.057 0.000 0.272 255 E C -0.998 175.597 176.600 -0.009 0.000 1.099 255 E CA 0.321 56.713 56.400 -0.013 0.000 0.907 255 E CB 0.326 30.022 29.700 -0.006 0.000 1.022 255 E HN 0.318 nan 8.360 nan 0.000 0.428 256 I N 4.197 124.766 120.570 -0.002 0.000 2.692 256 I HA 0.163 4.299 4.170 -0.057 0.000 0.293 256 I C -1.039 175.100 176.117 0.037 0.000 1.200 256 I CA -0.956 60.349 61.300 0.008 0.000 1.036 256 I CB 2.401 40.394 38.000 -0.011 0.000 1.258 256 I HN 0.256 nan 8.210 nan 0.000 0.421 257 V N 4.692 124.628 119.914 0.035 0.000 2.370 257 V HA 0.300 4.385 4.120 -0.057 0.000 0.279 257 V C -0.544 175.567 176.094 0.029 0.000 1.029 257 V CA -0.613 61.710 62.300 0.039 0.000 0.870 257 V CB 1.334 33.172 31.823 0.026 0.000 0.984 257 V HN 0.526 nan 8.190 nan 0.000 0.451 258 D N 3.975 124.393 120.400 0.030 0.000 2.308 258 D HA 0.450 5.055 4.640 -0.057 0.000 0.251 258 D C -0.447 175.801 176.300 -0.086 0.000 1.127 258 D CA -0.062 53.934 54.000 -0.007 0.000 0.876 258 D CB 1.850 42.684 40.800 0.056 0.000 1.176 258 D HN 0.332 nan 8.370 nan 0.000 0.446 259 L N 4.176 125.360 121.223 -0.065 0.000 2.356 259 L HA 0.607 4.912 4.340 -0.057 0.000 0.277 259 L C -0.855 175.940 176.870 -0.126 0.000 0.996 259 L CA -0.401 54.413 54.840 -0.044 0.000 0.822 259 L CB 1.045 43.149 42.059 0.075 0.000 1.256 259 L HN 0.504 nan 8.230 nan 0.000 0.413 260 M N 3.300 122.840 119.600 -0.100 0.000 2.773 260 M HA 0.517 4.963 4.480 -0.057 0.000 0.270 260 M C -1.283 175.028 176.300 0.018 0.000 1.238 260 M CA -0.709 54.513 55.300 -0.131 0.000 0.832 260 M CB 1.363 33.859 32.600 -0.172 0.000 1.672 260 M HN 0.427 nan 8.290 nan 0.000 0.480 261 C N 1.378 120.710 119.300 0.054 0.000 2.656 261 C HA 0.208 4.633 4.460 -0.057 0.000 0.391 261 C C 1.806 176.880 174.990 0.139 0.000 1.300 261 C CA 0.075 59.129 59.018 0.060 0.000 2.302 261 C CB -0.557 27.212 27.740 0.048 0.000 2.655 261 C HN 0.966 nan 8.230 nan 0.000 0.656 262 H N 1.016 120.108 119.070 0.036 0.000 2.321 262 H HA -0.218 4.304 4.556 -0.057 0.000 0.295 262 H C 2.164 177.514 175.328 0.037 0.000 1.102 262 H CA 1.484 57.556 56.048 0.040 0.000 1.266 262 H CB -0.064 29.708 29.762 0.016 0.000 1.363 262 H HN 0.811 nan 8.280 nan 0.000 0.492 263 A N 0.579 123.470 122.820 0.118 0.000 1.969 263 A HA -0.161 4.124 4.320 -0.057 0.000 0.218 263 A C 2.426 180.017 177.584 0.011 0.000 1.169 263 A CA 1.853 53.898 52.037 0.014 0.000 0.635 263 A CB -0.782 18.200 19.000 -0.031 0.000 0.810 263 A HN 0.371 nan 8.150 nan 0.000 0.445 264 T N -0.595 113.985 114.554 0.044 0.000 2.746 264 T HA -0.134 4.181 4.350 -0.057 0.000 0.267 264 T C 1.607 176.351 174.700 0.074 0.000 1.039 264 T CA 1.534 63.651 62.100 0.029 0.000 1.142 264 T CB -0.386 68.485 68.868 0.005 0.000 0.866 264 T HN 0.454 nan 8.240 nan 0.000 0.444 265 F N 2.405 122.321 119.950 -0.056 0.000 2.069 265 F HA -0.157 4.328 4.527 -0.070 0.000 0.298 265 F C 2.483 178.225 175.800 -0.097 0.000 1.113 265 F CA 1.437 59.398 58.000 -0.065 0.000 1.214 265 F CB -1.176 37.789 39.000 -0.058 0.000 0.978 265 F HN 0.084 nan 8.300 nan 0.000 0.474 266 T N -0.507 113.940 114.554 -0.178 0.000 2.759 266 T HA -0.186 4.129 4.350 -0.057 0.000 0.269 266 T C 1.869 176.423 174.700 -0.244 0.000 1.042 266 T CA 2.063 63.989 62.100 -0.291 0.000 1.140 266 T CB -0.735 68.032 68.868 -0.168 0.000 0.864 266 T HN 0.315 nan 8.240 nan 0.000 0.455 267 T N 1.911 116.367 114.554 -0.163 0.000 2.746 267 T HA -0.051 4.265 4.350 -0.057 0.000 0.267 267 T C 2.129 176.741 174.700 -0.147 0.000 1.039 267 T CA 0.885 62.895 62.100 -0.149 0.000 1.142 267 T CB -0.163 68.640 68.868 -0.109 0.000 0.866 267 T HN 0.378 nan 8.240 nan 0.000 0.444 268 R N 0.580 121.001 120.500 -0.130 0.000 2.096 268 R HA 0.073 4.379 4.340 -0.057 0.000 0.235 268 R C 2.426 178.623 176.300 -0.173 0.000 1.127 268 R CA 0.902 56.936 56.100 -0.109 0.000 0.968 268 R CB -0.572 29.715 30.300 -0.022 0.000 0.861 268 R HN 0.370 nan 8.270 nan 0.000 0.440 269 L N 0.491 121.528 121.223 -0.310 0.000 2.131 269 L HA -0.171 4.135 4.340 -0.057 0.000 0.210 269 L C 2.103 178.869 176.870 -0.174 0.000 1.092 269 L CA 1.093 55.720 54.840 -0.355 0.000 0.759 269 L CB -0.235 41.429 42.059 -0.658 0.000 0.903 269 L HN 0.198 nan 8.230 nan 0.000 0.435 270 L N -1.278 119.852 121.223 -0.155 0.000 2.375 270 L HA -0.030 4.276 4.340 -0.057 0.000 0.215 270 L C 2.243 179.067 176.870 -0.077 0.000 1.108 270 L CA 0.954 55.743 54.840 -0.085 0.000 0.830 270 L CB -0.118 41.873 42.059 -0.113 0.000 0.959 270 L HN 0.292 nan 8.230 nan 0.000 0.457 271 S N -3.644 111.992 115.700 -0.107 0.000 2.603 271 S HA 0.170 4.606 4.470 -0.057 0.000 0.232 271 S C 0.541 175.069 174.600 -0.120 0.000 1.016 271 S CA -0.420 57.718 58.200 -0.104 0.000 0.976 271 S CB 0.579 63.718 63.200 -0.103 0.000 0.921 271 S HN 0.124 nan 8.310 nan 0.000 0.516 272 S N 0.965 116.579 115.700 -0.143 0.000 2.569 272 S HA 0.557 4.993 4.470 -0.057 0.000 0.280 272 S C 0.502 174.928 174.600 -0.290 0.000 1.111 272 S CA 0.074 58.169 58.200 -0.174 0.000 0.887 272 S CB 1.799 64.931 63.200 -0.113 0.000 1.095 272 S HN 0.414 nan 8.310 nan 0.000 0.476 273 T N 0.649 114.967 114.554 -0.393 0.000 3.069 273 T HA 0.315 4.630 4.350 -0.057 0.000 0.252 273 T C 0.786 175.355 174.700 -0.218 0.000 1.053 273 T CA -0.146 61.590 62.100 -0.606 0.000 0.964 273 T CB -0.041 68.332 68.868 -0.825 0.000 1.005 273 T HN 0.410 nan 8.240 nan 0.000 0.532 274 R N 1.571 121.984 120.500 -0.145 0.000 2.702 274 R HA 0.332 4.637 4.340 -0.057 0.000 0.314 274 R C -0.430 175.841 176.300 -0.048 0.000 1.152 274 R CA -0.137 55.910 56.100 -0.087 0.000 1.097 274 R CB 0.252 30.499 30.300 -0.088 0.000 1.343 274 R HN 0.312 nan 8.270 nan 0.000 0.575 275 V N 3.720 123.624 119.914 -0.016 0.000 2.479 275 V HA 0.072 4.158 4.120 -0.057 0.000 0.281 275 V C -1.731 174.351 176.094 -0.020 0.000 1.031 275 V CA -1.072 61.248 62.300 0.034 0.000 1.038 275 V CB 0.517 32.381 31.823 0.068 0.000 0.981 275 V HN 0.131 nan 8.190 nan 0.000 0.478 276 P HA 0.044 nan 4.420 nan 0.000 0.268 276 P C -0.011 177.076 177.300 -0.355 0.000 1.208 276 P CA -0.264 62.619 63.100 -0.362 0.000 0.777 276 P CB 0.323 31.593 31.700 -0.717 0.000 0.875 277 N N 1.845 120.424 118.700 -0.201 0.000 3.124 277 N HA 0.040 4.745 4.740 -0.057 0.000 0.284 277 N C -0.833 174.661 175.510 -0.026 0.000 1.209 277 N CA -0.154 52.869 53.050 -0.045 0.000 1.149 277 N CB -0.895 37.595 38.487 0.004 0.000 1.434 277 N HN 0.299 nan 8.380 nan 0.000 0.529 278 Y N 1.050 121.430 120.300 0.135 0.000 2.632 278 Y HA -0.062 4.455 4.550 -0.055 0.000 0.329 278 Y C 1.680 177.626 175.900 0.077 0.000 1.174 278 Y CA -0.252 57.902 58.100 0.090 0.000 1.469 278 Y CB 0.410 38.907 38.460 0.062 0.000 1.242 278 Y HN 0.436 nan 8.280 nan 0.000 0.540 279 N N 1.760 120.584 118.700 0.206 0.000 2.254 279 N HA 0.111 4.816 4.740 -0.057 0.000 0.190 279 N C -0.815 174.768 175.510 0.121 0.000 1.107 279 N CA 0.024 53.155 53.050 0.135 0.000 0.869 279 N CB 0.634 39.179 38.487 0.098 0.000 0.983 279 N HN 0.500 nan 8.380 nan 0.000 0.487 280 L N 0.760 122.064 121.223 0.136 0.000 2.404 280 L HA 0.582 4.887 4.340 -0.057 0.000 0.272 280 L C -1.679 175.206 176.870 0.026 0.000 0.980 280 L CA -0.579 54.316 54.840 0.091 0.000 0.836 280 L CB 1.488 43.634 42.059 0.144 0.000 1.238 280 L HN -0.008 nan 8.230 nan 0.000 0.408 281 I N 5.593 126.148 120.570 -0.024 0.000 2.406 281 I HA 0.473 4.609 4.170 -0.057 0.000 0.290 281 I C -0.836 175.239 176.117 -0.071 0.000 0.999 281 I CA -0.951 60.286 61.300 -0.105 0.000 1.124 281 I CB 1.985 39.924 38.000 -0.102 0.000 1.289 281 I HN 0.200 nan 8.210 nan 0.000 0.441 282 V N 6.935 126.798 119.914 -0.086 0.000 2.357 282 V HA 0.376 4.462 4.120 -0.057 0.000 0.284 282 V C -0.031 176.044 176.094 -0.031 0.000 1.018 282 V CA -0.495 61.785 62.300 -0.032 0.000 0.841 282 V CB 1.593 33.400 31.823 -0.027 0.000 0.991 282 V HN 0.724 nan 8.190 nan 0.000 0.437 283 M N 4.360 123.980 119.600 0.033 0.000 2.066 283 M HA 0.461 4.906 4.480 -0.057 0.000 0.340 283 M C -0.768 175.528 176.300 -0.006 0.000 1.053 283 M CA -0.421 54.845 55.300 -0.057 0.000 0.983 283 M CB 0.891 33.333 32.600 -0.264 0.000 1.520 283 M HN 0.667 nan 8.290 nan 0.000 0.428 284 D N 3.576 124.012 120.400 0.059 0.000 2.283 284 D HA 0.120 4.726 4.640 -0.057 0.000 0.248 284 D C -0.211 176.138 176.300 0.082 0.000 1.072 284 D CA 0.782 54.816 54.000 0.057 0.000 0.929 284 D CB 0.888 41.706 40.800 0.029 0.000 1.182 284 D HN 0.647 nan 8.370 nan 0.000 0.433 285 E N 1.030 121.248 120.200 0.030 0.000 2.228 285 E HA -0.219 4.097 4.350 -0.057 0.000 0.213 285 E C 0.154 176.647 176.600 -0.178 0.000 1.282 285 E CA 0.751 57.114 56.400 -0.063 0.000 0.707 285 E CB -1.975 27.610 29.700 -0.193 0.000 1.150 285 E HN 0.474 nan 8.360 nan 0.000 0.362 286 A N 0.792 123.564 122.820 -0.081 0.000 2.255 286 A HA -0.118 4.168 4.320 -0.057 0.000 0.206 286 A C 1.634 179.124 177.584 -0.156 0.000 1.193 286 A CA 1.043 52.933 52.037 -0.246 0.000 0.794 286 A CB -0.650 18.100 19.000 -0.417 0.000 0.794 286 A HN 0.588 nan 8.150 nan 0.000 0.481 287 H N -2.972 116.109 119.070 0.018 0.000 2.551 287 H HA 0.114 4.645 4.556 -0.043 0.000 0.266 287 H C 0.593 176.015 175.328 0.157 0.000 0.964 287 H CA -0.450 55.638 56.048 0.067 0.000 1.180 287 H CB -0.711 29.082 29.762 0.051 0.000 1.408 287 H HN 0.481 nan 8.280 nan 0.000 0.563 288 F N 4.315 124.042 119.950 -0.372 0.000 2.580 288 F HA -0.113 4.330 4.527 -0.140 0.000 0.398 288 F C 1.048 176.795 175.800 -0.088 0.000 1.023 288 F CA 0.611 58.490 58.000 -0.201 0.000 1.188 288 F CB 0.845 39.755 39.000 -0.150 0.000 1.005 288 F HN 0.201 nan 8.300 nan 0.000 0.546 289 T N 0.141 114.769 114.554 0.124 0.000 3.105 289 T HA 0.092 4.408 4.350 -0.057 0.000 0.253 289 T C 0.023 174.502 174.700 -0.369 0.000 1.047 289 T CA -0.549 61.470 62.100 -0.134 0.000 0.944 289 T CB -0.280 68.513 68.868 -0.125 0.000 1.016 289 T HN 0.350 nan 8.240 nan 0.000 0.544 290 D N 3.791 123.771 120.400 -0.700 0.000 2.443 290 D HA 0.150 4.755 4.640 -0.057 0.000 0.239 290 D C -1.088 174.766 176.300 -0.744 0.000 1.136 290 D CA -1.932 51.528 54.000 -0.900 0.000 0.879 290 D CB 1.332 41.441 40.800 -1.151 0.000 1.195 290 D HN 0.085 nan 8.370 nan 0.000 0.443 291 P HA -0.166 nan 4.420 nan 0.000 0.216 291 P C 1.028 178.153 177.300 -0.291 0.000 1.150 291 P CA 0.985 63.822 63.100 -0.438 0.000 0.843 291 P CB 0.075 31.547 31.700 -0.380 0.000 0.787 292 C N -0.424 118.688 119.300 -0.313 0.000 2.422 292 C HA -0.047 4.379 4.460 -0.057 0.000 0.279 292 C C 3.033 177.918 174.990 -0.175 0.000 1.305 292 C CA 1.412 60.302 59.018 -0.214 0.000 1.757 292 C CB -1.858 25.764 27.740 -0.197 0.000 1.962 292 C HN 0.302 nan 8.230 nan 0.000 0.499 293 S N 0.682 116.224 115.700 -0.264 0.000 2.395 293 S HA -0.068 4.368 4.470 -0.057 0.000 0.225 293 S C 1.928 176.424 174.600 -0.173 0.000 1.027 293 S CA 1.063 59.145 58.200 -0.197 0.000 0.965 293 S CB -0.242 62.832 63.200 -0.210 0.000 0.812 293 S HN 0.495 nan 8.310 nan 0.000 0.482 294 V N 2.423 122.247 119.914 -0.150 0.000 2.295 294 V HA -0.193 3.893 4.120 -0.057 0.000 0.246 294 V C 2.722 178.837 176.094 0.035 0.000 1.049 294 V CA 1.726 64.023 62.300 -0.005 0.000 1.024 294 V CB -1.307 30.558 31.823 0.071 0.000 0.648 294 V HN 0.527 nan 8.190 nan 0.000 0.447 295 A N 0.172 122.990 122.820 -0.003 0.000 1.908 295 A HA -0.173 4.113 4.320 -0.057 0.000 0.218 295 A C 2.442 180.058 177.584 0.054 0.000 1.181 295 A CA 2.335 54.389 52.037 0.029 0.000 0.627 295 A CB -0.866 18.123 19.000 -0.018 0.000 0.818 295 A HN 0.593 nan 8.150 nan 0.000 0.445 296 A N -0.384 122.445 122.820 0.013 0.000 1.902 296 A HA -0.177 4.109 4.320 -0.057 0.000 0.217 296 A C 2.253 179.927 177.584 0.150 0.000 1.181 296 A CA 1.550 53.645 52.037 0.096 0.000 0.623 296 A CB -0.484 18.568 19.000 0.087 0.000 0.818 296 A HN 0.548 nan 8.150 nan 0.000 0.443 297 R N -0.913 119.586 120.500 -0.001 0.000 2.120 297 R HA -0.097 4.208 4.340 -0.057 0.000 0.234 297 R C 2.381 178.799 176.300 0.196 0.000 1.123 297 R CA 0.998 57.086 56.100 -0.020 0.000 0.975 297 R CB -0.581 29.549 30.300 -0.283 0.000 0.866 297 R HN 0.552 nan 8.270 nan 0.000 0.446 298 G N 0.327 109.248 108.800 0.202 0.000 2.433 298 G HA2 -0.342 3.584 3.960 -0.057 0.000 0.216 298 G HA3 -0.342 3.584 3.960 -0.057 0.000 0.216 298 G C 1.260 176.287 174.900 0.213 0.000 1.186 298 G CA 0.758 45.992 45.100 0.224 0.000 0.779 298 G HN 0.358 nan 8.290 nan 0.000 0.543 299 Y N 1.296 121.660 120.300 0.107 0.000 2.128 299 Y HA -0.117 4.399 4.550 -0.056 0.000 0.284 299 Y C 2.636 178.631 175.900 0.159 0.000 1.154 299 Y CA 1.605 59.766 58.100 0.101 0.000 1.149 299 Y CB -0.211 38.271 38.460 0.036 0.000 0.976 299 Y HN 0.194 nan 8.280 nan 0.000 0.505 300 I N -0.043 120.707 120.570 0.299 0.000 2.099 300 I HA -0.389 3.747 4.170 -0.057 0.000 0.239 300 I C 2.695 178.845 176.117 0.054 0.000 1.066 300 I CA 1.904 63.334 61.300 0.217 0.000 1.324 300 I CB -0.763 37.441 38.000 0.341 0.000 1.037 300 I HN 0.359 nan 8.210 nan 0.000 0.401 301 S N -0.246 115.524 115.700 0.117 0.000 2.383 301 S HA -0.200 4.235 4.470 -0.057 0.000 0.229 301 S C 1.987 176.607 174.600 0.034 0.000 1.030 301 S CA 1.852 60.106 58.200 0.089 0.000 1.002 301 S CB -1.145 62.241 63.200 0.309 0.000 0.829 301 S HN 0.401 nan 8.310 nan 0.000 0.467 302 T N 2.537 117.093 114.554 0.004 0.000 2.684 302 T HA -0.056 4.260 4.350 -0.057 0.000 0.267 302 T C 2.054 176.682 174.700 -0.120 0.000 1.036 302 T CA 1.398 63.463 62.100 -0.058 0.000 1.148 302 T CB -0.271 68.549 68.868 -0.081 0.000 0.863 302 T HN 0.336 nan 8.240 nan 0.000 0.436 303 R N 0.689 121.061 120.500 -0.214 0.000 2.096 303 R HA 0.001 4.306 4.340 -0.057 0.000 0.235 303 R C 2.519 178.769 176.300 -0.083 0.000 1.127 303 R CA 0.749 56.739 56.100 -0.183 0.000 0.968 303 R CB -1.315 28.848 30.300 -0.229 0.000 0.861 303 R HN 0.338 nan 8.270 nan 0.000 0.440 304 V N 1.438 121.311 119.914 -0.068 0.000 2.261 304 V HA -0.215 3.870 4.120 -0.057 0.000 0.246 304 V C 2.096 178.166 176.094 -0.039 0.000 1.047 304 V CA 1.842 64.110 62.300 -0.054 0.000 1.015 304 V CB -0.453 31.322 31.823 -0.081 0.000 0.642 304 V HN 0.348 nan 8.190 nan 0.000 0.446 305 E N -0.476 119.705 120.200 -0.031 0.000 2.268 305 E HA -0.130 4.185 4.350 -0.057 0.000 0.195 305 E C 2.050 178.635 176.600 -0.024 0.000 0.995 305 E CA 0.973 57.361 56.400 -0.020 0.000 0.836 305 E CB -0.154 29.543 29.700 -0.006 0.000 0.763 305 E HN 0.556 nan 8.360 nan 0.000 0.491 306 M N -0.776 118.804 119.600 -0.034 0.000 2.595 306 M HA 0.077 4.523 4.480 -0.057 0.000 0.248 306 M C 1.113 177.400 176.300 -0.023 0.000 1.119 306 M CA 0.714 55.995 55.300 -0.032 0.000 1.079 306 M CB 0.501 33.075 32.600 -0.045 0.000 1.472 306 M HN 0.261 nan 8.290 nan 0.000 0.501 307 G N 0.701 109.488 108.800 -0.021 0.000 2.137 307 G HA2 -0.198 3.727 3.960 -0.057 0.000 0.237 307 G HA3 -0.198 3.727 3.960 -0.057 0.000 0.237 307 G C 0.449 175.346 174.900 -0.005 0.000 1.002 307 G CA 0.126 45.219 45.100 -0.012 0.000 0.702 307 G HN 0.461 nan 8.290 nan 0.000 0.515 308 E N -0.637 119.558 120.200 -0.008 0.000 2.476 308 E HA 0.521 4.836 4.350 -0.057 0.000 0.199 308 E C 1.081 177.696 176.600 0.025 0.000 1.021 308 E CA 0.997 57.402 56.400 0.007 0.000 0.907 308 E CB 0.918 30.619 29.700 0.002 0.000 0.974 308 E HN 1.259 nan 8.360 nan 0.000 0.489 309 A N 0.326 123.155 122.820 0.015 0.000 2.610 309 A HA 0.758 5.044 4.320 -0.057 0.000 0.291 309 A C -1.387 176.199 177.584 0.002 0.000 1.086 309 A CA -0.217 51.838 52.037 0.030 0.000 0.677 309 A CB 1.420 20.449 19.000 0.048 0.000 1.278 309 A HN 0.030 nan 8.150 nan 0.000 0.414 310 A N -0.087 122.738 122.820 0.008 0.000 2.324 310 A HA 0.950 5.236 4.320 -0.057 0.000 0.330 310 A C -0.032 177.511 177.584 -0.069 0.000 1.165 310 A CA 0.049 52.065 52.037 -0.035 0.000 0.813 310 A CB 1.115 20.109 19.000 -0.011 0.000 1.197 310 A HN 2.542 nan 8.150 nan 0.000 0.484 311 A N 1.455 124.184 122.820 -0.151 0.000 2.515 311 A HA 0.767 5.052 4.320 -0.057 0.000 0.298 311 A C -1.106 176.310 177.584 -0.280 0.000 1.059 311 A CA -0.385 51.530 52.037 -0.204 0.000 0.698 311 A CB 0.937 19.773 19.000 -0.272 0.000 1.289 311 A HN 0.750 nan 8.150 nan 0.000 0.404 312 I N 1.744 122.200 120.570 -0.190 0.000 2.436 312 I HA 0.422 4.558 4.170 -0.057 0.000 0.289 312 I C -1.345 174.809 176.117 0.062 0.000 1.010 312 I CA -0.269 60.949 61.300 -0.137 0.000 1.098 312 I CB 1.600 39.541 38.000 -0.098 0.000 1.266 312 I HN 0.442 nan 8.210 nan 0.000 0.434 313 F N 6.337 126.218 119.950 -0.115 0.000 2.361 313 F HA 0.477 4.980 4.527 -0.041 0.000 0.364 313 F C 0.171 175.935 175.800 -0.061 0.000 1.120 313 F CA -1.246 56.682 58.000 -0.119 0.000 1.102 313 F CB 1.066 39.964 39.000 -0.170 0.000 1.183 313 F HN 0.244 nan 8.300 nan 0.000 0.476 314 M N 3.633 123.312 119.600 0.131 0.000 2.063 314 M HA 0.405 4.851 4.480 -0.057 0.000 0.348 314 M C -0.037 176.315 176.300 0.088 0.000 1.180 314 M CA 0.002 55.345 55.300 0.071 0.000 1.059 314 M CB 1.367 33.984 32.600 0.028 0.000 1.544 314 M HN 0.593 nan 8.290 nan 0.000 0.447 315 T N 1.039 115.650 114.554 0.096 0.000 3.343 315 T HA 0.416 4.732 4.350 -0.057 0.000 0.383 315 T C 0.261 174.997 174.700 0.060 0.000 1.615 315 T CA -0.125 62.052 62.100 0.129 0.000 1.153 315 T CB 1.128 70.156 68.868 0.266 0.000 1.434 315 T HN 0.678 nan 8.240 nan 0.000 0.476 316 A N 2.593 125.414 122.820 0.002 0.000 2.066 316 A HA 0.218 4.504 4.320 -0.057 0.000 0.218 316 A C 1.370 178.938 177.584 -0.026 0.000 1.157 316 A CA 1.627 53.654 52.037 -0.017 0.000 0.670 316 A CB -0.398 18.579 19.000 -0.039 0.000 0.804 316 A HN 1.257 nan 8.150 nan 0.000 0.453 317 T N -1.438 113.081 114.554 -0.058 0.000 3.390 317 T HA 0.532 4.848 4.350 -0.057 0.000 0.351 317 T C -3.039 171.694 174.700 0.054 0.000 1.759 317 T CA -2.180 59.891 62.100 -0.048 0.000 1.561 317 T CB 0.841 69.615 68.868 -0.157 0.000 1.011 317 T HN -0.009 nan 8.240 nan 0.000 0.689 318 P HA 0.257 nan 4.420 nan 0.000 0.270 318 P C -2.607 174.796 177.300 0.172 0.000 1.223 318 P CA -1.428 61.775 63.100 0.172 0.000 0.785 318 P CB -0.484 31.331 31.700 0.192 0.000 0.923 319 P HA -0.014 nan 4.420 nan 0.000 0.255 319 P C 0.959 178.322 177.300 0.105 0.000 1.161 319 P CA 1.806 65.023 63.100 0.195 0.000 0.768 319 P CB -0.425 31.449 31.700 0.289 0.000 0.746 320 G N 2.002 110.835 108.800 0.057 0.000 2.231 320 G HA2 -0.198 3.728 3.960 -0.057 0.000 0.206 320 G HA3 -0.198 3.728 3.960 -0.057 0.000 0.206 320 G C 0.259 175.168 174.900 0.014 0.000 0.996 320 G CA 0.084 45.191 45.100 0.013 0.000 0.645 320 G HN 0.737 nan 8.290 nan 0.000 0.498 321 S N 0.449 116.165 115.700 0.026 0.000 2.564 321 S HA 0.541 4.977 4.470 -0.057 0.000 0.278 321 S C 0.938 175.530 174.600 -0.014 0.000 1.333 321 S CA 1.153 59.356 58.200 0.006 0.000 1.048 321 S CB 1.577 64.778 63.200 0.001 0.000 0.900 321 S HN 1.351 nan 8.310 nan 0.000 0.505 322 T N -2.451 112.089 114.554 -0.024 0.000 3.262 322 T HA 0.224 4.540 4.350 -0.057 0.000 0.300 322 T C -0.568 174.100 174.700 -0.053 0.000 0.959 322 T CA -0.437 61.642 62.100 -0.035 0.000 0.936 322 T CB -0.119 68.738 68.868 -0.019 0.000 1.169 322 T HN 0.582 nan 8.240 nan 0.000 0.532 323 D N 3.099 123.463 120.400 -0.061 0.000 2.347 323 D HA 0.352 4.957 4.640 -0.057 0.000 0.235 323 D C -1.719 174.476 176.300 -0.176 0.000 1.149 323 D CA -2.348 51.610 54.000 -0.070 0.000 0.850 323 D CB 2.038 42.821 40.800 -0.028 0.000 1.061 323 D HN 0.038 nan 8.370 nan 0.000 0.487 324 P HA 0.116 nan 4.420 nan 0.000 0.240 324 P C -0.249 176.527 177.300 -0.874 0.000 1.190 324 P CA 0.250 62.958 63.100 -0.654 0.000 0.781 324 P CB 0.070 31.224 31.700 -0.910 0.000 0.931 325 F N 1.537 121.390 119.950 -0.162 0.000 2.542 325 F HA 0.373 4.868 4.527 -0.054 0.000 0.323 325 F C -2.022 173.708 175.800 -0.115 0.000 1.411 325 F CA -2.591 55.312 58.000 -0.161 0.000 1.124 325 F CB 0.151 39.074 39.000 -0.129 0.000 1.331 325 F HN -0.135 nan 8.300 nan 0.000 0.560 326 P HA 0.056 nan 4.420 nan 0.000 0.274 326 P C -0.239 177.053 177.300 -0.014 0.000 1.256 326 P CA -0.468 62.628 63.100 -0.006 0.000 0.795 326 P CB 0.918 32.605 31.700 -0.022 0.000 1.038 327 Q N 0.299 120.068 119.800 -0.052 0.000 2.369 327 Q HA 0.184 4.490 4.340 -0.057 0.000 0.295 327 Q C -0.282 175.600 176.000 -0.197 0.000 1.075 327 Q CA 0.420 56.112 55.803 -0.185 0.000 0.941 327 Q CB 0.237 28.766 28.738 -0.348 0.000 1.260 327 Q HN 0.612 nan 8.270 nan 0.000 0.417 328 S N 1.923 117.496 115.700 -0.211 0.000 2.627 328 S HA 0.360 4.796 4.470 -0.057 0.000 0.283 328 S C 0.143 174.718 174.600 -0.042 0.000 1.127 328 S CA -0.979 57.200 58.200 -0.035 0.000 0.863 328 S CB 1.255 64.468 63.200 0.022 0.000 1.121 328 S HN 0.710 nan 8.310 nan 0.000 0.479 329 N N 1.047 119.824 118.700 0.129 0.000 2.166 329 N HA 0.053 4.759 4.740 -0.057 0.000 0.186 329 N C 0.049 175.593 175.510 0.058 0.000 1.019 329 N CA 1.008 54.134 53.050 0.126 0.000 0.856 329 N CB -0.272 38.297 38.487 0.137 0.000 0.993 329 N HN 0.589 nan 8.380 nan 0.000 0.426 330 S N -0.032 115.698 115.700 0.050 0.000 2.542 330 S HA 0.496 4.932 4.470 -0.057 0.000 0.293 330 S C -2.679 171.940 174.600 0.031 0.000 1.089 330 S CA -1.211 57.012 58.200 0.039 0.000 0.961 330 S CB 2.481 65.711 63.200 0.051 0.000 1.062 330 S HN -0.115 nan 8.310 nan 0.000 0.483 331 P HA 0.166 nan 4.420 nan 0.000 0.265 331 P C -1.044 176.282 177.300 0.043 0.000 1.187 331 P CA 0.344 63.457 63.100 0.022 0.000 0.766 331 P CB 0.192 31.903 31.700 0.019 0.000 0.820 332 I N 1.705 122.303 120.570 0.048 0.000 2.433 332 I HA 0.231 4.367 4.170 -0.057 0.000 0.292 332 I C 0.683 176.850 176.117 0.083 0.000 1.001 332 I CA -0.703 60.645 61.300 0.081 0.000 1.119 332 I CB 1.750 39.808 38.000 0.097 0.000 1.289 332 I HN 0.272 nan 8.210 nan 0.000 0.438 333 E N 5.873 126.129 120.200 0.095 0.000 2.052 333 E HA 0.089 4.404 4.350 -0.057 0.000 0.283 333 E C -1.062 175.620 176.600 0.137 0.000 1.071 333 E CA -0.550 55.897 56.400 0.079 0.000 0.851 333 E CB 0.521 30.253 29.700 0.053 0.000 1.066 333 E HN 0.394 nan 8.360 nan 0.000 0.396 334 D N 5.691 126.183 120.400 0.154 0.000 2.365 334 D HA 0.199 4.805 4.640 -0.057 0.000 0.237 334 D C -0.155 176.269 176.300 0.206 0.000 1.190 334 D CA 0.041 54.230 54.000 0.316 0.000 0.867 334 D CB 0.593 41.561 40.800 0.279 0.000 1.050 334 D HN 0.438 nan 8.370 nan 0.000 0.491 335 I N 1.676 122.295 120.570 0.081 0.000 2.355 335 I HA 0.161 4.297 4.170 -0.057 0.000 0.288 335 I C 0.529 176.286 176.117 -0.600 0.000 0.999 335 I CA -0.627 60.542 61.300 -0.219 0.000 1.163 335 I CB 1.678 39.517 38.000 -0.268 0.000 1.316 335 I HN 0.094 nan 8.210 nan 0.000 0.454 336 E N 8.424 128.184 120.200 -0.733 0.000 2.109 336 E HA 0.515 4.831 4.350 -0.057 0.000 0.278 336 E C -0.811 175.421 176.600 -0.613 0.000 0.954 336 E CA -0.596 55.171 56.400 -1.056 0.000 0.779 336 E CB 0.981 30.143 29.700 -0.896 0.000 1.093 336 E HN 0.668 nan 8.360 nan 0.000 0.401 337 R N 2.399 122.560 120.500 -0.564 0.000 2.728 337 R HA 0.259 4.565 4.340 -0.057 0.000 0.274 337 R C -1.029 175.136 176.300 -0.225 0.000 1.030 337 R CA -0.980 54.882 56.100 -0.397 0.000 0.876 337 R CB 0.674 30.639 30.300 -0.558 0.000 1.259 337 R HN 0.363 nan 8.270 nan 0.000 0.468 338 E N 1.593 121.755 120.200 -0.064 0.000 2.415 338 E HA 0.119 4.435 4.350 -0.057 0.000 0.263 338 E C -0.801 175.976 176.600 0.295 0.000 0.995 338 E CA 0.009 56.483 56.400 0.124 0.000 0.915 338 E CB 0.552 30.373 29.700 0.203 0.000 0.951 338 E HN 0.357 nan 8.360 nan 0.000 0.449 339 I N 6.554 127.216 120.570 0.152 0.000 2.465 339 I HA 0.280 4.415 4.170 -0.057 0.000 0.291 339 I C -2.149 173.900 176.117 -0.113 0.000 1.014 339 I CA -2.607 58.710 61.300 0.029 0.000 1.093 339 I CB 1.844 39.831 38.000 -0.021 0.000 1.267 339 I HN 0.451 nan 8.210 nan 0.000 0.431 340 P HA 0.074 nan 4.420 nan 0.000 0.265 340 P C -0.114 177.188 177.300 0.002 0.000 1.193 340 P CA 0.073 62.918 63.100 -0.424 0.000 0.765 340 P CB 0.583 31.803 31.700 -0.800 0.000 0.823 341 E N 1.919 122.138 120.200 0.032 0.000 2.400 341 E HA 0.001 4.317 4.350 -0.057 0.000 0.195 341 E C 0.866 177.497 176.600 0.052 0.000 1.012 341 E CA 0.288 56.731 56.400 0.072 0.000 0.875 341 E CB 0.235 29.974 29.700 0.065 0.000 0.859 341 E HN 0.476 nan 8.360 nan 0.000 0.498 342 R N -0.882 119.658 120.500 0.066 0.000 2.844 342 R HA 0.416 4.721 4.340 -0.057 0.000 0.264 342 R C -0.793 175.600 176.300 0.155 0.000 1.077 342 R CA -0.806 55.330 56.100 0.060 0.000 0.953 342 R CB 0.600 30.926 30.300 0.043 0.000 1.272 342 R HN -0.237 nan 8.270 nan 0.000 0.447 343 S N 0.485 116.220 115.700 0.058 0.000 2.558 343 S HA 0.067 4.502 4.470 -0.057 0.000 0.291 343 S C -0.694 173.994 174.600 0.147 0.000 1.306 343 S CA 0.283 58.471 58.200 -0.019 0.000 1.056 343 S CB -0.229 62.885 63.200 -0.143 0.000 0.836 343 S HN 0.454 nan 8.310 nan 0.000 0.504 344 W N 2.319 123.588 121.300 -0.053 0.000 2.950 344 W HA 0.687 5.311 4.660 -0.059 0.000 0.340 344 W C -0.160 176.386 176.519 0.046 0.000 1.139 344 W CA -0.994 56.370 57.345 0.031 0.000 1.188 344 W CB 0.609 30.112 29.460 0.072 0.000 1.426 344 W HN 0.358 nan 8.180 nan 0.000 0.531 345 N N 0.245 119.072 118.700 0.210 0.000 2.482 345 N HA 0.120 4.826 4.740 -0.057 0.000 0.179 345 N C -0.090 175.535 175.510 0.191 0.000 1.039 345 N CA 0.809 53.912 53.050 0.089 0.000 0.884 345 N CB 0.668 39.195 38.487 0.066 0.000 1.113 345 N HN 0.576 nan 8.380 nan 0.000 0.440 346 T N -2.655 112.086 114.554 0.312 0.000 2.754 346 T HA 0.482 4.798 4.350 -0.057 0.000 0.296 346 T C 0.069 174.911 174.700 0.237 0.000 1.205 346 T CA 0.197 62.449 62.100 0.253 0.000 1.009 346 T CB 1.086 70.028 68.868 0.123 0.000 1.368 346 T HN 0.299 nan 8.240 nan 0.000 0.509 347 G N 0.594 109.423 108.800 0.047 0.000 2.179 347 G HA2 -0.193 3.733 3.960 -0.057 0.000 0.260 347 G HA3 -0.193 3.733 3.960 -0.057 0.000 0.260 347 G C 0.126 174.683 174.900 -0.572 0.000 0.977 347 G CA 0.540 45.492 45.100 -0.246 0.000 0.641 347 G HN 0.662 nan 8.290 nan 0.000 0.533 348 F N 1.244 121.164 119.950 -0.051 0.000 2.688 348 F HA 0.342 4.836 4.527 -0.055 0.000 0.376 348 F C 1.006 176.576 175.800 -0.384 0.000 1.428 348 F CA -0.790 56.975 58.000 -0.392 0.000 1.156 348 F CB 0.679 39.123 39.000 -0.928 0.000 1.141 348 F HN -0.063 nan 8.300 nan 0.000 0.521 349 D N 0.948 121.354 120.400 0.011 0.000 2.144 349 D HA -0.200 4.406 4.640 -0.057 0.000 0.199 349 D C 2.270 178.614 176.300 0.073 0.000 0.984 349 D CA 1.292 55.342 54.000 0.083 0.000 0.834 349 D CB -0.231 40.642 40.800 0.121 0.000 0.955 349 D HN 0.582 nan 8.370 nan 0.000 0.465 350 W N 1.712 123.073 121.300 0.102 0.000 2.341 350 W HA -0.132 4.492 4.660 -0.059 0.000 0.283 350 W C 1.659 178.258 176.519 0.133 0.000 1.215 350 W CA 0.350 57.749 57.345 0.091 0.000 1.211 350 W CB -1.087 28.386 29.460 0.021 0.000 1.131 350 W HN -0.016 nan 8.180 nan 0.000 0.552 351 I N 2.044 122.278 120.570 -0.561 0.000 2.193 351 I HA -0.250 3.886 4.170 -0.057 0.000 0.240 351 I C 2.730 178.971 176.117 0.207 0.000 1.084 351 I CA 2.550 63.617 61.300 -0.387 0.000 1.365 351 I CB -1.037 36.542 38.000 -0.703 0.000 1.064 351 I HN -0.037 nan 8.210 nan 0.000 0.410 352 T N -3.158 111.518 114.554 0.204 0.000 3.054 352 T HA 0.012 4.328 4.350 -0.057 0.000 0.259 352 T C 1.316 176.167 174.700 0.252 0.000 1.092 352 T CA 0.439 62.718 62.100 0.298 0.000 1.121 352 T CB -0.199 68.811 68.868 0.237 0.000 0.912 352 T HN 0.130 nan 8.240 nan 0.000 0.489 353 D N 0.386 120.916 120.400 0.218 0.000 2.277 353 D HA 0.055 4.661 4.640 -0.057 0.000 0.208 353 D C 0.271 176.691 176.300 0.199 0.000 0.962 353 D CA 0.189 54.299 54.000 0.183 0.000 0.865 353 D CB -0.435 40.465 40.800 0.166 0.000 0.939 353 D HN 0.494 nan 8.370 nan 0.000 0.510 354 Y N 2.373 122.752 120.300 0.131 0.000 2.721 354 Y HA -0.045 4.471 4.550 -0.057 0.000 0.329 354 Y C 0.175 176.101 175.900 0.044 0.000 1.211 354 Y CA 0.212 58.369 58.100 0.095 0.000 1.512 354 Y CB 0.136 38.659 38.460 0.105 0.000 1.249 354 Y HN -0.155 nan 8.280 nan 0.000 0.549 355 Q N 5.236 124.718 119.800 -0.530 0.000 2.390 355 Q HA 0.556 4.862 4.340 -0.057 0.000 0.249 355 Q C 0.087 175.634 176.000 -0.755 0.000 0.996 355 Q CA 0.087 55.614 55.803 -0.459 0.000 0.899 355 Q CB 1.037 29.618 28.738 -0.262 0.000 1.216 355 Q HN 1.028 nan 8.270 nan 0.000 0.465 356 G N 1.918 110.399 108.800 -0.531 0.000 2.357 356 G HA2 -0.038 3.888 3.960 -0.057 0.000 0.289 356 G HA3 -0.038 3.888 3.960 -0.057 0.000 0.289 356 G C -1.568 173.216 174.900 -0.194 0.000 1.302 356 G CA -1.099 43.763 45.100 -0.397 0.000 0.936 356 G HN 0.334 nan 8.290 nan 0.000 0.513 357 K N 0.086 120.406 120.400 -0.134 0.000 2.138 357 K HA 0.701 4.986 4.320 -0.057 0.000 0.263 357 K C -0.776 175.796 176.600 -0.047 0.000 0.965 357 K CA -0.518 55.612 56.287 -0.261 0.000 0.868 357 K CB 1.891 34.000 32.500 -0.651 0.000 1.083 357 K HN 0.453 nan 8.250 nan 0.000 0.443 358 T N 1.114 115.572 114.554 -0.160 0.000 2.863 358 T HA 0.314 4.630 4.350 -0.057 0.000 0.285 358 T C -0.672 174.080 174.700 0.086 0.000 1.009 358 T CA -0.689 61.333 62.100 -0.130 0.000 0.989 358 T CB 1.669 70.256 68.868 -0.468 0.000 1.004 358 T HN 0.163 nan 8.240 nan 0.000 0.455 359 V N 3.413 123.369 119.914 0.070 0.000 2.357 359 V HA 0.397 4.483 4.120 -0.057 0.000 0.284 359 V C -0.956 175.210 176.094 0.120 0.000 1.018 359 V CA -0.934 61.335 62.300 -0.051 0.000 0.841 359 V CB 1.186 32.835 31.823 -0.290 0.000 0.991 359 V HN 0.792 nan 8.190 nan 0.000 0.437 360 W N 6.797 128.066 121.300 -0.052 0.000 2.361 360 W HA 0.572 5.196 4.660 -0.060 0.000 0.314 360 W C -1.253 175.229 176.519 -0.061 0.000 1.041 360 W CA -2.121 55.261 57.345 0.062 0.000 1.241 360 W CB 1.338 30.890 29.460 0.153 0.000 1.279 360 W HN 0.418 nan 8.180 nan 0.000 0.436 361 F N 5.829 126.073 119.950 0.490 0.000 2.424 361 F HA 0.271 4.757 4.527 -0.068 0.000 0.356 361 F C 0.772 176.794 175.800 0.369 0.000 1.110 361 F CA -0.282 57.919 58.000 0.336 0.000 1.161 361 F CB 0.742 39.885 39.000 0.240 0.000 1.115 361 F HN 0.072 nan 8.300 nan 0.000 0.507 362 V N 2.827 122.942 119.914 0.335 0.000 2.667 362 V HA 0.506 4.592 4.120 -0.057 0.000 0.308 362 V C -2.022 174.178 176.094 0.177 0.000 1.048 362 V CA -1.950 60.469 62.300 0.199 0.000 0.928 362 V CB 1.697 33.522 31.823 0.002 0.000 1.004 362 V HN 0.492 nan 8.190 nan 0.000 0.444 363 P HA 0.027 nan 4.420 nan 0.000 0.223 363 P C 0.440 177.780 177.300 0.067 0.000 1.151 363 P CA 1.214 64.376 63.100 0.103 0.000 0.787 363 P CB 0.275 32.023 31.700 0.080 0.000 0.788 364 S N -2.540 113.188 115.700 0.047 0.000 2.596 364 S HA 0.390 4.826 4.470 -0.057 0.000 0.270 364 S C 0.791 175.398 174.600 0.011 0.000 1.155 364 S CA -0.818 57.396 58.200 0.024 0.000 0.827 364 S CB 0.421 63.623 63.200 0.003 0.000 1.130 364 S HN -0.187 nan 8.310 nan 0.000 0.467 365 I N 1.643 122.217 120.570 0.008 0.000 2.208 365 I HA -0.214 3.921 4.170 -0.057 0.000 0.245 365 I C 2.635 178.739 176.117 -0.022 0.000 1.097 365 I CA 1.922 63.221 61.300 -0.002 0.000 1.363 365 I CB -0.322 37.683 38.000 0.009 0.000 1.051 365 I HN 0.853 nan 8.210 nan 0.000 0.413 366 K N 1.692 122.081 120.400 -0.019 0.000 2.228 366 K HA -0.007 4.278 4.320 -0.057 0.000 0.202 366 K C 2.065 178.640 176.600 -0.042 0.000 1.051 366 K CA 1.200 57.471 56.287 -0.026 0.000 0.960 366 K CB -0.198 32.294 32.500 -0.013 0.000 0.743 366 K HN 0.224 nan 8.250 nan 0.000 0.458 367 A N 1.902 124.699 122.820 -0.039 0.000 1.930 367 A HA -0.001 4.284 4.320 -0.057 0.000 0.217 367 A C 2.484 179.998 177.584 -0.116 0.000 1.175 367 A CA 1.592 53.596 52.037 -0.056 0.000 0.627 367 A CB -1.193 17.793 19.000 -0.024 0.000 0.815 367 A HN 0.537 nan 8.150 nan 0.000 0.443 368 G N 0.061 108.795 108.800 -0.110 0.000 2.422 368 G HA2 -0.256 3.670 3.960 -0.057 0.000 0.218 368 G HA3 -0.256 3.670 3.960 -0.057 0.000 0.218 368 G C 1.372 176.174 174.900 -0.162 0.000 1.146 368 G CA 1.039 46.042 45.100 -0.161 0.000 0.769 368 G HN 0.523 nan 8.290 nan 0.000 0.547 369 N N 0.921 119.555 118.700 -0.110 0.000 2.104 369 N HA -0.099 4.606 4.740 -0.057 0.000 0.190 369 N C 1.794 177.228 175.510 -0.127 0.000 1.024 369 N CA 1.468 54.458 53.050 -0.100 0.000 0.853 369 N CB -0.392 38.057 38.487 -0.064 0.000 1.008 369 N HN 0.325 nan 8.380 nan 0.000 0.424 370 D N 0.313 120.635 120.400 -0.130 0.000 2.123 370 D HA -0.017 4.588 4.640 -0.057 0.000 0.200 370 D C 1.915 178.092 176.300 -0.205 0.000 0.976 370 D CA 0.446 54.362 54.000 -0.140 0.000 0.831 370 D CB 0.022 40.762 40.800 -0.100 0.000 0.974 370 D HN -0.002 nan 8.370 nan 0.000 0.469 371 I N 1.053 121.464 120.570 -0.266 0.000 2.179 371 I HA -0.187 3.949 4.170 -0.057 0.000 0.242 371 I C 2.492 178.367 176.117 -0.403 0.000 1.088 371 I CA 1.156 62.214 61.300 -0.403 0.000 1.357 371 I CB -1.531 36.017 38.000 -0.754 0.000 1.051 371 I HN 0.025 nan 8.210 nan 0.000 0.409 372 A N 0.869 123.494 122.820 -0.326 0.000 1.908 372 A HA -0.283 4.002 4.320 -0.057 0.000 0.218 372 A C 2.179 179.631 177.584 -0.219 0.000 1.181 372 A CA 2.311 54.200 52.037 -0.246 0.000 0.627 372 A CB -1.079 17.819 19.000 -0.170 0.000 0.818 372 A HN 0.488 nan 8.150 nan 0.000 0.445 373 N N -0.741 117.837 118.700 -0.204 0.000 2.149 373 N HA -0.176 4.529 4.740 -0.057 0.000 0.188 373 N C 1.690 177.050 175.510 -0.250 0.000 1.019 373 N CA 1.690 54.628 53.050 -0.186 0.000 0.857 373 N CB -0.616 37.779 38.487 -0.155 0.000 0.997 373 N HN 0.495 nan 8.380 nan 0.000 0.426 374 C N -0.282 118.809 119.300 -0.348 0.000 2.429 374 C HA 0.055 4.481 4.460 -0.057 0.000 0.277 374 C C 2.490 177.162 174.990 -0.530 0.000 1.262 374 C CA 0.452 59.151 59.018 -0.531 0.000 1.733 374 C CB -1.363 25.884 27.740 -0.822 0.000 2.010 374 C HN 0.527 nan 8.230 nan 0.000 0.483 375 L N 0.190 121.145 121.223 -0.445 0.000 2.093 375 L HA -0.075 4.231 4.340 -0.057 0.000 0.208 375 L C 2.968 179.714 176.870 -0.206 0.000 1.085 375 L CA 1.387 56.017 54.840 -0.350 0.000 0.755 375 L CB -0.649 41.147 42.059 -0.440 0.000 0.904 375 L HN 0.312 nan 8.230 nan 0.000 0.435 376 R N 0.152 120.546 120.500 -0.176 0.000 2.115 376 R HA -0.102 4.204 4.340 -0.057 0.000 0.230 376 R C 2.105 178.344 176.300 -0.102 0.000 1.111 376 R CA 0.909 56.948 56.100 -0.103 0.000 0.976 376 R CB -0.121 30.126 30.300 -0.089 0.000 0.870 376 R HN 0.327 nan 8.270 nan 0.000 0.445 377 K N 0.063 120.374 120.400 -0.148 0.000 2.439 377 K HA 0.022 4.308 4.320 -0.057 0.000 0.197 377 K C 1.333 177.860 176.600 -0.122 0.000 1.041 377 K CA 0.792 56.998 56.287 -0.134 0.000 0.970 377 K CB 0.285 32.686 32.500 -0.165 0.000 0.773 377 K HN 0.016 nan 8.250 nan 0.000 0.479 378 S N -0.350 115.270 115.700 -0.133 0.000 2.575 378 S HA 0.113 4.549 4.470 -0.057 0.000 0.215 378 S C 1.071 175.656 174.600 -0.024 0.000 0.966 378 S CA 0.459 58.609 58.200 -0.084 0.000 0.911 378 S CB 0.849 63.991 63.200 -0.098 0.000 0.780 378 S HN 0.561 nan 8.310 nan 0.000 0.514 379 G N 1.831 110.617 108.800 -0.024 0.000 2.141 379 G HA2 -0.207 3.719 3.960 -0.057 0.000 0.242 379 G HA3 -0.207 3.719 3.960 -0.057 0.000 0.242 379 G C -0.126 174.802 174.900 0.047 0.000 0.982 379 G CA -0.328 44.778 45.100 0.010 0.000 0.662 379 G HN 0.308 nan 8.290 nan 0.000 0.527 380 K N 0.551 120.985 120.400 0.058 0.000 2.185 380 K HA 0.404 4.690 4.320 -0.057 0.000 0.271 380 K C 0.712 177.393 176.600 0.134 0.000 1.013 380 K CA -0.424 55.951 56.287 0.147 0.000 0.943 380 K CB 0.794 33.419 32.500 0.207 0.000 0.998 380 K HN 0.408 nan 8.250 nan 0.000 0.468 381 R N 1.059 121.674 120.500 0.191 0.000 2.202 381 R HA 0.288 4.594 4.340 -0.057 0.000 0.334 381 R C -0.150 176.304 176.300 0.257 0.000 1.036 381 R CA -0.556 55.651 56.100 0.178 0.000 0.878 381 R CB 1.001 31.403 30.300 0.169 0.000 1.067 381 R HN 0.308 nan 8.270 nan 0.000 0.457 382 V N 5.031 125.046 119.914 0.168 0.000 2.604 382 V HA 0.575 4.661 4.120 -0.057 0.000 0.305 382 V C -0.721 175.401 176.094 0.046 0.000 1.043 382 V CA -0.833 61.562 62.300 0.158 0.000 0.888 382 V CB 1.715 33.602 31.823 0.107 0.000 0.995 382 V HN 0.653 nan 8.190 nan 0.000 0.429 383 I N 5.682 126.238 120.570 -0.023 0.000 2.404 383 I HA 0.492 4.628 4.170 -0.057 0.000 0.293 383 I C -0.059 175.982 176.117 -0.126 0.000 0.992 383 I CA -0.399 60.828 61.300 -0.122 0.000 1.149 383 I CB 1.872 39.710 38.000 -0.270 0.000 1.315 383 I HN 0.633 nan 8.210 nan 0.000 0.446 384 Q N 6.156 125.899 119.800 -0.095 0.000 2.256 384 Q HA 0.680 4.985 4.340 -0.057 0.000 0.257 384 Q C -1.269 174.698 176.000 -0.054 0.000 0.936 384 Q CA -0.633 55.124 55.803 -0.077 0.000 0.903 384 Q CB 2.482 31.184 28.738 -0.059 0.000 1.263 384 Q HN 0.503 nan 8.270 nan 0.000 0.440 385 L N 1.513 122.725 121.223 -0.019 0.000 2.365 385 L HA 0.690 4.995 4.340 -0.057 0.000 0.273 385 L C -0.355 176.596 176.870 0.135 0.000 1.000 385 L CA -0.591 54.294 54.840 0.074 0.000 0.819 385 L CB 1.948 44.089 42.059 0.137 0.000 1.284 385 L HN 0.742 nan 8.230 nan 0.000 0.418 386 S N 1.155 116.974 115.700 0.197 0.000 2.625 386 S HA 0.488 4.924 4.470 -0.057 0.000 0.271 386 S C 0.390 175.113 174.600 0.206 0.000 1.161 386 S CA -0.985 57.317 58.200 0.169 0.000 0.820 386 S CB 2.109 65.367 63.200 0.097 0.000 1.137 386 S HN 0.630 nan 8.310 nan 0.000 0.470 387 R N 0.800 121.372 120.500 0.120 0.000 2.096 387 R HA -0.099 4.206 4.340 -0.057 0.000 0.240 387 R C 2.178 178.544 176.300 0.111 0.000 1.139 387 R CA 2.015 58.161 56.100 0.077 0.000 0.952 387 R CB -0.375 29.957 30.300 0.054 0.000 0.854 387 R HN 0.716 nan 8.270 nan 0.000 0.436 388 K N 0.098 120.558 120.400 0.101 0.000 2.148 388 K HA -0.090 4.196 4.320 -0.057 0.000 0.204 388 K C 1.406 178.069 176.600 0.105 0.000 1.050 388 K CA 1.712 58.053 56.287 0.091 0.000 0.942 388 K CB 0.176 32.720 32.500 0.073 0.000 0.724 388 K HN 0.320 nan 8.250 nan 0.000 0.446 389 T N -2.381 112.246 114.554 0.121 0.000 3.069 389 T HA 0.051 4.366 4.350 -0.057 0.000 0.252 389 T C 1.319 176.090 174.700 0.120 0.000 1.053 389 T CA -0.415 61.742 62.100 0.096 0.000 0.964 389 T CB -0.213 68.690 68.868 0.058 0.000 1.005 389 T HN 0.065 nan 8.240 nan 0.000 0.532 390 F N 3.070 123.035 119.950 0.025 0.000 2.161 390 F HA -0.078 4.447 4.527 -0.003 0.000 0.300 390 F C 1.712 177.539 175.800 0.044 0.000 1.089 390 F CA 1.490 59.508 58.000 0.031 0.000 1.282 390 F CB -0.170 38.824 39.000 -0.010 0.000 1.010 390 F HN 0.120 nan 8.300 nan 0.000 0.485 391 D N -0.873 119.622 120.400 0.158 0.000 2.117 391 D HA -0.150 4.455 4.640 -0.057 0.000 0.197 391 D C 2.362 178.672 176.300 0.015 0.000 0.987 391 D CA 2.139 56.188 54.000 0.083 0.000 0.829 391 D CB -0.642 40.205 40.800 0.078 0.000 0.961 391 D HN 0.416 nan 8.370 nan 0.000 0.460 392 T N -1.873 112.683 114.554 0.003 0.000 3.031 392 T HA 0.042 4.357 4.350 -0.057 0.000 0.254 392 T C 1.643 176.306 174.700 -0.060 0.000 1.060 392 T CA 0.356 62.444 62.100 -0.020 0.000 1.135 392 T CB 0.271 69.135 68.868 -0.007 0.000 0.896 392 T HN -0.132 nan 8.240 nan 0.000 0.472 393 E N 0.482 120.631 120.200 -0.085 0.000 2.122 393 E HA 0.082 4.397 4.350 -0.057 0.000 0.190 393 E C 1.747 178.214 176.600 -0.223 0.000 0.977 393 E CA 0.598 56.918 56.400 -0.134 0.000 0.820 393 E CB -0.517 29.119 29.700 -0.108 0.000 0.770 393 E HN 0.668 nan 8.360 nan 0.000 0.462 394 Y N 2.199 122.227 120.300 -0.453 0.000 2.181 394 Y HA -0.117 4.406 4.550 -0.044 0.000 0.288 394 Y C -0.883 174.820 175.900 -0.329 0.000 1.146 394 Y CA 1.678 59.442 58.100 -0.559 0.000 1.164 394 Y CB -1.075 36.749 38.460 -1.060 0.000 0.982 394 Y HN 0.066 nan 8.280 nan 0.000 0.515 395 P HA -0.174 nan 4.420 nan 0.000 0.218 395 P C 0.873 178.021 177.300 -0.253 0.000 1.146 395 P CA 2.153 65.114 63.100 -0.232 0.000 0.813 395 P CB -0.078 31.573 31.700 -0.082 0.000 0.778 396 K N -0.935 119.318 120.400 -0.246 0.000 2.211 396 K HA -0.070 4.216 4.320 -0.057 0.000 0.203 396 K C 1.966 178.420 176.600 -0.242 0.000 1.050 396 K CA 1.767 57.942 56.287 -0.187 0.000 0.945 396 K CB -0.762 31.642 32.500 -0.160 0.000 0.732 396 K HN 0.296 nan 8.250 nan 0.000 0.451 397 T N -0.770 113.507 114.554 -0.461 0.000 3.072 397 T HA -0.032 4.284 4.350 -0.057 0.000 0.266 397 T C 1.462 176.133 174.700 -0.048 0.000 1.127 397 T CA 0.719 62.485 62.100 -0.556 0.000 1.107 397 T CB -0.023 68.454 68.868 -0.652 0.000 0.910 397 T HN 0.125 nan 8.240 nan 0.000 0.513 398 K N 0.480 120.782 120.400 -0.164 0.000 2.365 398 K HA 0.255 4.540 4.320 -0.057 0.000 0.197 398 K C 0.680 177.324 176.600 0.073 0.000 1.042 398 K CA 0.147 56.404 56.287 -0.049 0.000 0.987 398 K CB -0.134 32.289 32.500 -0.129 0.000 0.779 398 K HN 0.425 nan 8.250 nan 0.000 0.484 399 L N 0.337 121.630 121.223 0.115 0.000 2.479 399 L HA 0.102 4.407 4.340 -0.057 0.000 0.249 399 L C 1.549 178.557 176.870 0.230 0.000 1.178 399 L CA -0.237 54.686 54.840 0.138 0.000 0.811 399 L CB 0.571 42.694 42.059 0.106 0.000 1.187 399 L HN 0.027 nan 8.230 nan 0.000 0.480 400 T N -4.576 110.035 114.554 0.095 0.000 3.092 400 T HA 0.043 4.358 4.350 -0.057 0.000 0.258 400 T C 0.409 175.054 174.700 -0.092 0.000 1.031 400 T CA -0.266 61.798 62.100 -0.060 0.000 0.925 400 T CB -0.383 68.437 68.868 -0.081 0.000 1.036 400 T HN 0.634 nan 8.240 nan 0.000 0.544 401 D N 1.923 122.372 120.400 0.082 0.000 2.870 401 D HA 0.093 4.699 4.640 -0.057 0.000 0.241 401 D C 0.143 176.565 176.300 0.203 0.000 1.234 401 D CA -0.840 53.215 54.000 0.091 0.000 0.844 401 D CB -0.653 40.204 40.800 0.095 0.000 1.051 401 D HN 0.745 nan 8.370 nan 0.000 0.469 402 W N -0.156 121.151 121.300 0.012 0.000 3.167 402 W HA 0.422 5.052 4.660 -0.050 0.000 0.324 402 W C -0.908 175.629 176.519 0.031 0.000 1.230 402 W CA -0.708 56.654 57.345 0.029 0.000 1.184 402 W CB 0.731 30.204 29.460 0.022 0.000 1.414 402 W HN -0.321 nan 8.180 nan 0.000 0.551 403 D N 0.816 121.396 120.400 0.301 0.000 2.525 403 D HA 0.167 4.772 4.640 -0.057 0.000 0.248 403 D C -0.349 176.050 176.300 0.165 0.000 1.000 403 D CA 0.923 54.992 54.000 0.115 0.000 0.923 403 D CB 0.843 41.788 40.800 0.241 0.000 1.101 403 D HN 0.052 nan 8.370 nan 0.000 0.493 404 F N 0.741 120.975 119.950 0.473 0.000 2.540 404 F HA 0.385 4.876 4.527 -0.060 0.000 0.317 404 F C -0.201 175.758 175.800 0.266 0.000 1.104 404 F CA -0.996 57.248 58.000 0.406 0.000 0.913 404 F CB 2.563 41.722 39.000 0.264 0.000 1.170 404 F HN -0.419 nan 8.300 nan 0.000 0.450 405 V N 4.315 124.362 119.914 0.221 0.000 2.370 405 V HA 0.409 4.495 4.120 -0.057 0.000 0.283 405 V C -0.638 175.433 176.094 -0.039 0.000 1.023 405 V CA -0.722 61.472 62.300 -0.178 0.000 0.857 405 V CB 1.641 33.069 31.823 -0.658 0.000 0.985 405 V HN 0.477 nan 8.190 nan 0.000 0.443 406 V N 4.815 124.694 119.914 -0.060 0.000 2.328 406 V HA 0.559 4.644 4.120 -0.057 0.000 0.278 406 V C 0.181 176.200 176.094 -0.124 0.000 1.021 406 V CA -0.078 62.173 62.300 -0.082 0.000 0.838 406 V CB 1.523 33.254 31.823 -0.153 0.000 0.999 406 V HN 0.925 nan 8.190 nan 0.000 0.447 407 T N 3.183 117.641 114.554 -0.160 0.000 2.909 407 T HA 0.593 4.909 4.350 -0.057 0.000 0.299 407 T C 0.143 174.821 174.700 -0.037 0.000 1.073 407 T CA -0.028 61.989 62.100 -0.138 0.000 0.999 407 T CB 1.812 70.525 68.868 -0.259 0.000 1.098 407 T HN 0.844 nan 8.240 nan 0.000 0.477 408 T N 0.751 115.354 114.554 0.082 0.000 2.771 408 T HA 0.237 4.552 4.350 -0.057 0.000 0.290 408 T C 1.360 176.254 174.700 0.324 0.000 1.005 408 T CA 0.128 62.337 62.100 0.182 0.000 0.944 408 T CB 0.298 69.248 68.868 0.136 0.000 1.147 408 T HN 0.724 nan 8.240 nan 0.000 0.534 409 D N -0.327 120.271 120.400 0.329 0.000 2.354 409 D HA -0.157 4.449 4.640 -0.057 0.000 0.216 409 D C 1.754 178.211 176.300 0.261 0.000 0.970 409 D CA 0.390 54.596 54.000 0.343 0.000 0.905 409 D CB -0.421 40.504 40.800 0.208 0.000 0.903 409 D HN 0.396 nan 8.370 nan 0.000 0.508 410 I N 1.330 121.996 120.570 0.160 0.000 2.315 410 I HA -0.233 3.903 4.170 -0.057 0.000 0.251 410 I C 1.823 177.890 176.117 -0.084 0.000 1.125 410 I CA 0.986 62.251 61.300 -0.057 0.000 1.392 410 I CB -0.473 37.435 38.000 -0.153 0.000 1.065 410 I HN -0.132 nan 8.210 nan 0.000 0.424 411 S N 0.038 115.888 115.700 0.250 0.000 2.547 411 S HA -0.097 4.339 4.470 -0.057 0.000 0.235 411 S C 1.598 176.455 174.600 0.428 0.000 0.980 411 S CA 0.517 58.969 58.200 0.421 0.000 0.941 411 S CB -0.457 63.078 63.200 0.558 0.000 0.763 411 S HN 0.564 nan 8.310 nan 0.000 0.532 412 E N 0.320 120.705 120.200 0.309 0.000 2.409 412 E HA 0.016 4.332 4.350 -0.057 0.000 0.198 412 E C -0.037 176.649 176.600 0.142 0.000 1.024 412 E CA 0.566 57.071 56.400 0.175 0.000 0.861 412 E CB -0.047 29.711 29.700 0.097 0.000 0.788 412 E HN 0.330 nan 8.360 nan 0.000 0.521 413 M N 0.014 119.570 119.600 -0.073 0.000 3.428 413 M HA 0.237 4.682 4.480 -0.057 0.000 0.229 413 M C 0.427 176.599 176.300 -0.214 0.000 1.299 413 M CA -0.136 55.004 55.300 -0.267 0.000 1.405 413 M CB 0.758 32.886 32.600 -0.787 0.000 1.119 413 M HN 0.102 nan 8.290 nan 0.000 0.613 414 G N 0.461 109.229 108.800 -0.053 0.000 2.143 414 G HA2 -0.170 3.756 3.960 -0.057 0.000 0.248 414 G HA3 -0.170 3.756 3.960 -0.057 0.000 0.248 414 G C 0.250 175.091 174.900 -0.099 0.000 0.991 414 G CA 0.131 45.193 45.100 -0.063 0.000 0.689 414 G HN 0.920 nan 8.290 nan 0.000 0.522 415 A N 0.203 122.978 122.820 -0.076 0.000 2.404 415 A HA 0.587 4.872 4.320 -0.057 0.000 0.273 415 A C 0.359 177.812 177.584 -0.219 0.000 1.144 415 A CA -0.275 51.651 52.037 -0.185 0.000 0.806 415 A CB 0.244 19.239 19.000 -0.008 0.000 1.080 415 A HN 0.346 nan 8.150 nan 0.000 0.509 416 N N 2.035 120.599 118.700 -0.225 0.000 2.425 416 N HA 0.535 5.241 4.740 -0.057 0.000 0.268 416 N C -1.478 173.863 175.510 -0.282 0.000 0.991 416 N CA 0.217 53.193 53.050 -0.124 0.000 0.931 416 N CB 1.071 39.562 38.487 0.006 0.000 1.130 416 N HN 0.461 nan 8.380 nan 0.000 0.493 417 F N 0.462 120.553 119.950 0.236 0.000 2.495 417 F HA 0.432 4.921 4.527 -0.063 0.000 0.327 417 F C 1.098 177.033 175.800 0.225 0.000 1.103 417 F CA -0.941 57.210 58.000 0.252 0.000 0.949 417 F CB 1.703 40.880 39.000 0.295 0.000 1.142 417 F HN 0.046 nan 8.300 nan 0.000 0.457 418 R N 2.393 123.129 120.500 0.393 0.000 3.235 418 R HA 0.658 4.963 4.340 -0.057 0.000 0.232 418 R C -0.613 175.802 176.300 0.192 0.000 1.475 418 R CA -0.290 55.949 56.100 0.232 0.000 1.405 418 R CB 0.150 30.533 30.300 0.139 0.000 1.266 418 R HN 0.668 nan 8.270 nan 0.000 0.650 419 A N -0.209 122.750 122.820 0.232 0.000 2.469 419 A HA 0.664 4.950 4.320 -0.057 0.000 0.299 419 A C 0.730 178.405 177.584 0.151 0.000 1.098 419 A CA -0.627 51.506 52.037 0.159 0.000 0.737 419 A CB 1.701 20.866 19.000 0.274 0.000 1.312 419 A HN 0.512 nan 8.150 nan 0.000 0.414 420 G N -0.726 108.163 108.800 0.148 0.000 2.921 420 G HA2 0.383 4.308 3.960 -0.057 0.000 0.213 420 G HA3 0.383 4.308 3.960 -0.057 0.000 0.213 420 G C 0.533 175.551 174.900 0.196 0.000 1.143 420 G CA 0.169 45.385 45.100 0.193 0.000 0.764 420 G HN 0.720 nan 8.290 nan 0.000 0.542 421 R N -0.222 120.354 120.500 0.126 0.000 2.604 421 R HA 0.544 4.850 4.340 -0.057 0.000 0.281 421 R C -1.943 174.391 176.300 0.056 0.000 1.020 421 R CA -0.388 55.706 56.100 -0.010 0.000 0.899 421 R CB 2.383 32.429 30.300 -0.422 0.000 1.205 421 R HN -0.081 nan 8.270 nan 0.000 0.450 422 V N 5.832 125.825 119.914 0.131 0.000 2.459 422 V HA 0.464 4.550 4.120 -0.057 0.000 0.295 422 V C 0.023 176.169 176.094 0.087 0.000 1.029 422 V CA -0.648 61.785 62.300 0.220 0.000 0.874 422 V CB 1.747 33.837 31.823 0.446 0.000 0.985 422 V HN 0.648 nan 8.190 nan 0.000 0.438 423 I N 4.070 124.648 120.570 0.014 0.000 2.336 423 I HA 0.441 4.577 4.170 -0.057 0.000 0.292 423 I C -0.753 175.315 176.117 -0.081 0.000 0.991 423 I CA -0.057 61.104 61.300 -0.232 0.000 1.227 423 I CB 1.559 39.127 38.000 -0.719 0.000 1.366 423 I HN 0.570 nan 8.210 nan 0.000 0.466 424 D N 8.865 129.217 120.400 -0.080 0.000 2.330 424 D HA 0.250 4.856 4.640 -0.057 0.000 0.249 424 D C -2.025 174.322 176.300 0.078 0.000 1.306 424 D CA -1.777 52.287 54.000 0.107 0.000 0.956 424 D CB 1.739 42.664 40.800 0.208 0.000 1.261 424 D HN 0.137 nan 8.370 nan 0.000 0.544 425 P HA -0.030 nan 4.420 nan 0.000 0.239 425 P C -0.161 177.222 177.300 0.138 0.000 1.184 425 P CA 0.157 63.332 63.100 0.125 0.000 0.760 425 P CB 0.057 31.861 31.700 0.173 0.000 0.884 426 R N -1.244 119.344 120.500 0.147 0.000 3.422 426 R HA -0.160 4.145 4.340 -0.057 0.000 0.267 426 R C -0.116 176.242 176.300 0.097 0.000 1.074 426 R CA 0.500 56.667 56.100 0.112 0.000 0.718 426 R CB -1.919 28.449 30.300 0.114 0.000 1.157 426 R HN 0.357 nan 8.270 nan 0.000 0.440 427 R N -0.317 120.253 120.500 0.117 0.000 2.740 427 R HA 0.681 4.987 4.340 -0.057 0.000 0.282 427 R C -0.412 175.948 176.300 0.099 0.000 0.969 427 R CA -0.199 55.960 56.100 0.098 0.000 0.918 427 R CB 1.860 32.220 30.300 0.100 0.000 1.175 427 R HN 0.396 nan 8.270 nan 0.000 0.464 428 C N 0.277 119.619 119.300 0.069 0.000 3.241 428 C HA 0.635 5.061 4.460 -0.057 0.000 0.312 428 C C -0.793 174.208 174.990 0.017 0.000 1.350 428 C CA -1.246 57.808 59.018 0.059 0.000 1.415 428 C CB 0.446 28.225 27.740 0.065 0.000 1.770 428 C HN 0.685 nan 8.230 nan 0.000 0.466 429 L N 1.842 123.063 121.223 -0.004 0.000 2.357 429 L HA 0.593 4.899 4.340 -0.057 0.000 0.273 429 L C 0.105 176.898 176.870 -0.127 0.000 1.080 429 L CA -0.156 54.648 54.840 -0.059 0.000 0.803 429 L CB 1.178 43.200 42.059 -0.062 0.000 1.174 429 L HN 0.846 nan 8.230 nan 0.000 0.443 430 K N 4.532 124.807 120.400 -0.209 0.000 2.502 430 K HA 0.438 4.724 4.320 -0.057 0.000 0.254 430 K C -2.622 173.708 176.600 -0.450 0.000 0.947 430 K CA -1.754 54.277 56.287 -0.428 0.000 0.834 430 K CB 2.050 34.319 32.500 -0.386 0.000 1.112 430 K HN 0.164 nan 8.250 nan 0.000 0.427 431 P HA 0.043 nan 4.420 nan 0.000 0.271 431 P C -0.864 176.196 177.300 -0.399 0.000 1.220 431 P CA -0.319 62.541 63.100 -0.400 0.000 0.768 431 P CB 1.089 32.599 31.700 -0.317 0.000 0.848 432 V N 5.395 125.130 119.914 -0.298 0.000 2.577 432 V HA 0.320 4.405 4.120 -0.057 0.000 0.303 432 V C 0.463 176.395 176.094 -0.271 0.000 1.042 432 V CA -0.722 61.435 62.300 -0.238 0.000 0.872 432 V CB 1.983 33.702 31.823 -0.174 0.000 0.998 432 V HN 0.379 nan 8.190 nan 0.000 0.423 433 I N 5.586 125.997 120.570 -0.264 0.000 2.379 433 I HA 0.270 4.406 4.170 -0.057 0.000 0.290 433 I C -0.205 175.811 176.117 -0.168 0.000 1.063 433 I CA 0.070 61.167 61.300 -0.338 0.000 1.351 433 I CB 0.482 38.304 38.000 -0.296 0.000 1.410 433 I HN 0.344 nan 8.210 nan 0.000 0.505 434 L N 6.255 127.382 121.223 -0.160 0.000 2.312 434 L HA 0.338 4.643 4.340 -0.057 0.000 0.281 434 L C 1.163 178.035 176.870 0.003 0.000 1.070 434 L CA -0.253 54.550 54.840 -0.061 0.000 0.805 434 L CB 1.486 43.512 42.059 -0.054 0.000 1.174 434 L HN 0.672 nan 8.230 nan 0.000 0.434 435 T N -3.963 110.611 114.554 0.033 0.000 3.010 435 T HA 0.016 4.332 4.350 -0.057 0.000 0.257 435 T C 0.343 175.080 174.700 0.062 0.000 1.020 435 T CA -0.463 61.679 62.100 0.071 0.000 0.938 435 T CB -0.112 68.804 68.868 0.079 0.000 1.049 435 T HN 0.635 nan 8.240 nan 0.000 0.522 436 D N 2.131 122.556 120.400 0.042 0.000 2.344 436 D HA 0.416 5.022 4.640 -0.057 0.000 0.253 436 D C 0.963 177.288 176.300 0.043 0.000 1.255 436 D CA 0.470 54.493 54.000 0.038 0.000 0.894 436 D CB 0.237 41.052 40.800 0.025 0.000 1.067 436 D HN 0.547 nan 8.370 nan 0.000 0.492 437 G N 3.876 112.705 108.800 0.048 0.000 2.693 437 G HA2 -0.210 3.716 3.960 -0.057 0.000 0.226 437 G HA3 -0.210 3.716 3.960 -0.057 0.000 0.226 437 G C -2.513 172.432 174.900 0.075 0.000 1.354 437 G CA -0.878 44.253 45.100 0.052 0.000 0.873 437 G HN 0.592 nan 8.290 nan 0.000 0.562 438 P HA 0.242 nan 4.420 nan 0.000 0.260 438 P C 0.238 177.639 177.300 0.168 0.000 1.172 438 P CA 0.508 63.676 63.100 0.114 0.000 0.760 438 P CB 0.459 32.206 31.700 0.078 0.000 0.773 439 E N 3.757 124.112 120.200 0.259 0.000 2.465 439 E HA 0.004 4.320 4.350 -0.057 0.000 0.260 439 E C 0.254 177.103 176.600 0.415 0.000 0.980 439 E CA 0.058 56.667 56.400 0.350 0.000 0.927 439 E CB 0.294 30.313 29.700 0.531 0.000 0.934 439 E HN 0.358 nan 8.360 nan 0.000 0.459 440 R N 1.036 121.585 120.500 0.082 0.000 2.680 440 R HA 0.448 4.754 4.340 -0.057 0.000 0.269 440 R C -1.808 174.180 176.300 -0.520 0.000 1.026 440 R CA -0.933 55.090 56.100 -0.129 0.000 0.889 440 R CB 1.056 31.385 30.300 0.047 0.000 1.241 440 R HN 0.217 nan 8.270 nan 0.000 0.463 441 V N 3.889 123.402 119.914 -0.668 0.000 2.370 441 V HA 0.390 4.476 4.120 -0.057 0.000 0.279 441 V C 0.470 176.393 176.094 -0.286 0.000 1.029 441 V CA -0.570 61.388 62.300 -0.569 0.000 0.870 441 V CB 1.020 32.465 31.823 -0.630 0.000 0.984 441 V HN 0.683 nan 8.190 nan 0.000 0.451 442 I N 2.980 123.407 120.570 -0.239 0.000 2.822 442 I HA 0.663 4.799 4.170 -0.057 0.000 0.312 442 I C -0.747 175.253 176.117 -0.195 0.000 1.011 442 I CA -0.939 60.259 61.300 -0.171 0.000 1.105 442 I CB 1.739 39.671 38.000 -0.115 0.000 1.291 442 I HN 0.332 nan 8.210 nan 0.000 0.474 443 L N 3.956 125.077 121.223 -0.170 0.000 2.283 443 L HA 0.626 4.931 4.340 -0.057 0.000 0.281 443 L C 0.315 177.109 176.870 -0.127 0.000 1.033 443 L CA -0.456 54.283 54.840 -0.168 0.000 0.848 443 L CB 1.173 43.134 42.059 -0.163 0.000 1.226 443 L HN 0.853 nan 8.230 nan 0.000 0.429 444 A N 2.713 125.451 122.820 -0.136 0.000 2.340 444 A HA 0.841 5.126 4.320 -0.057 0.000 0.268 444 A C 0.694 178.231 177.584 -0.077 0.000 1.100 444 A CA 0.623 52.602 52.037 -0.097 0.000 0.803 444 A CB 0.682 19.622 19.000 -0.101 0.000 1.043 444 A HN 0.897 nan 8.150 nan 0.000 0.488 445 G N 1.113 109.885 108.800 -0.046 0.000 2.378 445 G HA2 0.098 4.024 3.960 -0.057 0.000 0.198 445 G HA3 0.098 4.024 3.960 -0.057 0.000 0.198 445 G C -2.833 172.060 174.900 -0.011 0.000 1.223 445 G CA -0.424 44.661 45.100 -0.025 0.000 1.088 445 G HN 0.881 nan 8.290 nan 0.000 0.530 446 P HA 0.483 nan 4.420 nan 0.000 0.264 446 P C 0.130 177.439 177.300 0.015 0.000 1.183 446 P CA 0.300 63.408 63.100 0.013 0.000 0.763 446 P CB 0.284 32.004 31.700 0.034 0.000 0.807 447 I N 0.008 120.587 120.570 0.014 0.000 2.957 447 I HA 0.687 4.822 4.170 -0.057 0.000 0.310 447 I C -2.767 173.371 176.117 0.035 0.000 1.063 447 I CA -3.568 57.743 61.300 0.019 0.000 1.033 447 I CB 1.816 39.818 38.000 0.004 0.000 1.230 447 I HN 0.054 nan 8.210 nan 0.000 0.447 448 P HA 0.078 nan 4.420 nan 0.000 0.268 448 P C -0.106 177.219 177.300 0.043 0.000 1.204 448 P CA -0.247 62.881 63.100 0.046 0.000 0.768 448 P CB 0.577 32.303 31.700 0.044 0.000 0.842 449 V N 0.868 120.806 119.914 0.040 0.000 3.376 449 V HA 0.271 4.356 4.120 -0.057 0.000 0.303 449 V C 0.603 176.708 176.094 0.019 0.000 1.100 449 V CA -0.246 62.072 62.300 0.031 0.000 1.126 449 V CB -0.483 31.345 31.823 0.009 0.000 1.085 449 V HN 0.693 nan 8.190 nan 0.000 0.480 450 T N -0.500 114.068 114.554 0.022 0.000 2.860 450 T HA 0.332 4.647 4.350 -0.057 0.000 0.299 450 T C -1.648 173.025 174.700 -0.044 0.000 1.045 450 T CA -0.890 61.217 62.100 0.012 0.000 1.071 450 T CB 0.724 69.618 68.868 0.044 0.000 0.985 450 T HN 0.644 nan 8.240 nan 0.000 0.537 451 P HA -0.013 nan 4.420 nan 0.000 0.218 451 P C 1.565 178.773 177.300 -0.153 0.000 1.148 451 P CA 1.272 64.294 63.100 -0.129 0.000 0.822 451 P CB -0.269 31.369 31.700 -0.104 0.000 0.784 452 A N -0.658 122.106 122.820 -0.094 0.000 1.898 452 A HA -0.149 4.137 4.320 -0.057 0.000 0.216 452 A C 2.371 179.870 177.584 -0.142 0.000 1.181 452 A CA 2.034 54.008 52.037 -0.105 0.000 0.620 452 A CB -1.485 17.497 19.000 -0.031 0.000 0.819 452 A HN 0.110 nan 8.150 nan 0.000 0.442 453 S N -0.034 115.609 115.700 -0.095 0.000 2.368 453 S HA -0.072 4.363 4.470 -0.057 0.000 0.225 453 S C 2.321 176.796 174.600 -0.208 0.000 1.030 453 S CA 1.245 59.377 58.200 -0.114 0.000 0.999 453 S CB -0.504 62.667 63.200 -0.049 0.000 0.844 453 S HN 0.799 nan 8.310 nan 0.000 0.459 454 A N 1.550 124.246 122.820 -0.206 0.000 1.908 454 A HA 0.050 4.335 4.320 -0.057 0.000 0.218 454 A C 2.348 179.695 177.584 -0.394 0.000 1.181 454 A CA 1.797 53.678 52.037 -0.260 0.000 0.627 454 A CB -1.071 17.771 19.000 -0.264 0.000 0.818 454 A HN 0.524 nan 8.150 nan 0.000 0.445 455 A N -1.294 121.301 122.820 -0.374 0.000 1.898 455 A HA -0.163 4.123 4.320 -0.057 0.000 0.216 455 A C 2.126 179.520 177.584 -0.317 0.000 1.181 455 A CA 1.577 53.389 52.037 -0.374 0.000 0.620 455 A CB -0.424 18.405 19.000 -0.286 0.000 0.819 455 A HN 0.500 nan 8.150 nan 0.000 0.442 456 Q N -0.355 119.272 119.800 -0.288 0.000 2.172 456 Q HA -0.090 4.216 4.340 -0.057 0.000 0.200 456 Q C 2.227 178.106 176.000 -0.203 0.000 0.964 456 Q CA 1.198 56.857 55.803 -0.240 0.000 0.855 456 Q CB -0.256 28.325 28.738 -0.262 0.000 0.918 456 Q HN 0.703 nan 8.270 nan 0.000 0.444 457 R N 0.249 120.534 120.500 -0.359 0.000 2.066 457 R HA -0.046 4.260 4.340 -0.057 0.000 0.232 457 R C 2.403 178.607 176.300 -0.160 0.000 1.131 457 R CA 1.080 56.876 56.100 -0.507 0.000 0.955 457 R CB -0.303 29.463 30.300 -0.890 0.000 0.851 457 R HN 0.114 nan 8.270 nan 0.000 0.432 458 R N 0.651 120.910 120.500 -0.402 0.000 2.105 458 R HA -0.117 4.189 4.340 -0.057 0.000 0.239 458 R C 2.051 178.223 176.300 -0.214 0.000 1.135 458 R CA 1.765 57.486 56.100 -0.632 0.000 0.967 458 R CB -0.490 29.065 30.300 -1.242 0.000 0.861 458 R HN 0.332 nan 8.270 nan 0.000 0.442 459 G N 0.231 108.936 108.800 -0.157 0.000 2.625 459 G HA2 -0.170 3.756 3.960 -0.057 0.000 0.214 459 G HA3 -0.170 3.756 3.960 -0.057 0.000 0.214 459 G C 1.108 176.053 174.900 0.076 0.000 1.132 459 G CA -0.156 44.921 45.100 -0.039 0.000 0.782 459 G HN 0.180 nan 8.290 nan 0.000 0.538 460 R N 0.049 120.646 120.500 0.162 0.000 2.152 460 R HA -0.008 4.298 4.340 -0.057 0.000 0.232 460 R C 1.218 177.677 176.300 0.264 0.000 1.117 460 R CA 0.606 56.891 56.100 0.307 0.000 0.981 460 R CB -0.672 29.922 30.300 0.491 0.000 0.870 460 R HN 0.624 nan 8.270 nan 0.000 0.451 461 I N -5.412 115.276 120.570 0.197 0.000 3.436 461 I HA 0.648 4.783 4.170 -0.057 0.000 0.296 461 I C 1.099 177.290 176.117 0.123 0.000 1.143 461 I CA -0.611 60.794 61.300 0.174 0.000 1.009 461 I CB 0.853 38.965 38.000 0.187 0.000 1.301 461 I HN 0.120 nan 8.210 nan 0.000 0.503 462 G N 0.696 109.566 108.800 0.115 0.000 2.160 462 G HA2 -0.269 3.657 3.960 -0.057 0.000 0.251 462 G HA3 -0.269 3.657 3.960 -0.057 0.000 0.251 462 G C 0.939 175.895 174.900 0.093 0.000 1.008 462 G CA 0.702 45.857 45.100 0.092 0.000 0.724 462 G HN 0.747 nan 8.290 nan 0.000 0.514 463 R N -0.654 119.907 120.500 0.102 0.000 2.189 463 R HA 0.066 4.371 4.340 -0.057 0.000 0.203 463 R C 0.784 177.133 176.300 0.082 0.000 1.012 463 R CA 0.323 56.480 56.100 0.096 0.000 1.015 463 R CB 0.073 30.433 30.300 0.099 0.000 0.938 463 R HN 0.298 nan 8.270 nan 0.000 0.472 464 N N 1.624 120.372 118.700 0.079 0.000 2.420 464 N HA 0.094 4.799 4.740 -0.057 0.000 0.249 464 N C -2.109 173.435 175.510 0.057 0.000 1.033 464 N CA -2.237 50.852 53.050 0.065 0.000 0.944 464 N CB 1.650 40.175 38.487 0.064 0.000 1.113 464 N HN -0.208 nan 8.380 nan 0.000 0.502 465 P HA -0.104 nan 4.420 nan 0.000 0.217 465 P C 0.508 177.831 177.300 0.037 0.000 1.148 465 P CA 1.208 64.335 63.100 0.045 0.000 0.828 465 P CB 0.275 32.000 31.700 0.042 0.000 0.783 466 A N -1.531 121.310 122.820 0.035 0.000 2.208 466 A HA -0.034 4.251 4.320 -0.057 0.000 0.209 466 A C 1.237 178.838 177.584 0.029 0.000 1.161 466 A CA 0.427 52.481 52.037 0.028 0.000 0.782 466 A CB -0.635 18.379 19.000 0.024 0.000 0.816 466 A HN 0.190 nan 8.150 nan 0.000 0.477 467 Q N -0.520 119.302 119.800 0.037 0.000 2.363 467 Q HA 0.494 4.799 4.340 -0.057 0.000 0.265 467 Q C -0.120 175.908 176.000 0.047 0.000 1.032 467 Q CA 0.398 56.224 55.803 0.040 0.000 0.746 467 Q CB 1.240 30.005 28.738 0.045 0.000 1.237 467 Q HN 0.317 nan 8.270 nan 0.000 0.475 468 E N 3.431 123.656 120.200 0.042 0.000 2.558 468 E HA 0.052 4.367 4.350 -0.057 0.000 0.205 468 E C -0.206 176.423 176.600 0.049 0.000 1.006 468 E CA 0.081 56.506 56.400 0.042 0.000 0.961 468 E CB 0.450 30.168 29.700 0.031 0.000 1.044 468 E HN 0.670 nan 8.360 nan 0.000 0.465 469 D N 0.918 121.353 120.400 0.059 0.000 2.395 469 D HA 0.049 4.655 4.640 -0.057 0.000 0.213 469 D C -0.540 175.821 176.300 0.101 0.000 1.110 469 D CA -0.188 53.855 54.000 0.071 0.000 0.835 469 D CB 0.341 41.179 40.800 0.063 0.000 0.965 469 D HN 0.291 nan 8.370 nan 0.000 0.505 470 D N 1.774 122.236 120.400 0.103 0.000 2.472 470 D HA 0.042 4.648 4.640 -0.057 0.000 0.237 470 D C 0.512 176.887 176.300 0.126 0.000 1.141 470 D CA 0.720 54.796 54.000 0.126 0.000 0.875 470 D CB 0.876 41.750 40.800 0.124 0.000 1.192 470 D HN 0.063 nan 8.370 nan 0.000 0.450 471 Q N 0.894 120.770 119.800 0.127 0.000 2.337 471 Q HA 0.347 4.653 4.340 -0.057 0.000 0.266 471 Q C -1.116 174.989 176.000 0.175 0.000 1.023 471 Q CA -0.911 54.955 55.803 0.106 0.000 0.829 471 Q CB 2.303 31.049 28.738 0.012 0.000 1.306 471 Q HN 0.465 nan 8.270 nan 0.000 0.449 472 Y N 2.228 122.575 120.300 0.078 0.000 2.388 472 Y HA 0.401 4.916 4.550 -0.059 0.000 0.328 472 Y C -1.339 174.663 175.900 0.170 0.000 0.963 472 Y CA -0.868 57.309 58.100 0.128 0.000 1.240 472 Y CB 0.810 39.368 38.460 0.165 0.000 1.118 472 Y HN 0.367 nan 8.280 nan 0.000 0.484 473 V N 8.930 128.670 119.914 -0.291 0.000 2.364 473 V HA 0.363 4.448 4.120 -0.057 0.000 0.272 473 V C -0.397 175.419 176.094 -0.464 0.000 1.036 473 V CA -0.462 61.618 62.300 -0.367 0.000 0.880 473 V CB -0.352 31.289 31.823 -0.304 0.000 0.991 473 V HN 0.623 nan 8.190 nan 0.000 0.460 474 F N 2.404 122.020 119.950 -0.557 0.000 2.620 474 F HA 0.915 5.408 4.527 -0.057 0.000 0.320 474 F C -0.332 175.351 175.800 -0.195 0.000 1.069 474 F CA -1.118 56.621 58.000 -0.435 0.000 0.953 474 F CB 2.135 40.841 39.000 -0.490 0.000 1.322 474 F HN 0.301 nan 8.300 nan 0.000 0.479 475 S N 0.987 116.713 115.700 0.044 0.000 2.575 475 S HA 0.731 5.166 4.470 -0.057 0.000 0.278 475 S C -0.453 174.245 174.600 0.164 0.000 1.139 475 S CA 0.241 58.443 58.200 0.003 0.000 0.954 475 S CB 0.746 63.935 63.200 -0.018 0.000 1.054 475 S HN 2.250 nan 8.310 nan 0.000 0.483 476 G N 3.715 112.609 108.800 0.158 0.000 2.746 476 G HA2 -0.087 3.839 3.960 -0.057 0.000 0.685 476 G HA3 -0.087 3.839 3.960 -0.057 0.000 0.685 476 G C -1.390 173.639 174.900 0.215 0.000 1.350 476 G CA -0.627 44.567 45.100 0.158 0.000 0.837 476 G HN 0.695 nan 8.290 nan 0.000 0.564 477 D N 1.137 121.624 120.400 0.144 0.000 2.225 477 D HA 0.573 5.179 4.640 -0.057 0.000 0.249 477 D C -1.678 174.660 176.300 0.063 0.000 1.052 477 D CA -0.609 53.458 54.000 0.112 0.000 0.909 477 D CB 1.335 42.190 40.800 0.091 0.000 1.186 477 D HN 0.248 nan 8.370 nan 0.000 0.431 478 P HA 0.236 nan 4.420 nan 0.000 0.274 478 P C -0.710 176.598 177.300 0.013 0.000 1.246 478 P CA -0.606 62.493 63.100 -0.003 0.000 0.795 478 P CB 0.666 32.329 31.700 -0.060 0.000 1.006 479 L N 1.545 122.780 121.223 0.019 0.000 2.349 479 L HA 0.365 4.671 4.340 -0.057 0.000 0.278 479 L C 1.197 178.086 176.870 0.032 0.000 0.996 479 L CA -0.260 54.597 54.840 0.028 0.000 0.825 479 L CB 1.194 43.274 42.059 0.035 0.000 1.243 479 L HN 0.289 nan 8.230 nan 0.000 0.412 480 K N 3.620 124.036 120.400 0.027 0.000 2.062 480 K HA -0.041 4.245 4.320 -0.057 0.000 0.205 480 K C 0.465 177.094 176.600 0.048 0.000 1.051 480 K CA 0.722 57.026 56.287 0.029 0.000 0.941 480 K CB 0.034 32.541 32.500 0.013 0.000 0.719 480 K HN 0.775 nan 8.250 nan 0.000 0.440 481 N N 1.812 120.539 118.700 0.045 0.000 2.400 481 N HA -0.055 4.650 4.740 -0.057 0.000 0.267 481 N C -0.931 174.636 175.510 0.095 0.000 1.208 481 N CA -0.162 52.919 53.050 0.052 0.000 0.951 481 N CB 0.419 38.927 38.487 0.035 0.000 1.227 481 N HN 0.247 nan 8.380 nan 0.000 0.488 482 D N 2.062 122.552 120.400 0.150 0.000 2.720 482 D HA 0.053 4.659 4.640 -0.057 0.000 0.285 482 D C 0.300 176.831 176.300 0.384 0.000 1.359 482 D CA -0.202 53.961 54.000 0.271 0.000 0.818 482 D CB 0.120 41.137 40.800 0.361 0.000 1.108 482 D HN 0.396 nan 8.370 nan 0.000 0.474 483 E N 0.635 120.953 120.200 0.198 0.000 2.338 483 E HA -0.103 4.212 4.350 -0.057 0.000 0.197 483 E C 0.980 177.724 176.600 0.240 0.000 1.007 483 E CA 1.187 57.679 56.400 0.154 0.000 0.849 483 E CB 0.138 29.852 29.700 0.025 0.000 0.774 483 E HN 0.424 nan 8.360 nan 0.000 0.506 484 D N -1.011 119.509 120.400 0.200 0.000 2.339 484 D HA -0.103 4.502 4.640 -0.057 0.000 0.217 484 D C 0.234 176.607 176.300 0.121 0.000 1.050 484 D CA -0.057 54.023 54.000 0.133 0.000 0.856 484 D CB -0.327 40.504 40.800 0.051 0.000 0.922 484 D HN 0.091 nan 8.370 nan 0.000 0.518 485 H N 1.042 120.186 119.070 0.124 0.000 3.004 485 H HA 0.259 4.777 4.556 -0.063 0.000 0.316 485 H C 1.158 176.411 175.328 -0.125 0.000 1.014 485 H CA 0.571 56.566 56.048 -0.088 0.000 1.454 485 H CB 1.544 31.165 29.762 -0.235 0.000 1.472 485 H HN 0.104 nan 8.280 nan 0.000 0.571 486 A N 4.932 127.716 122.820 -0.059 0.000 2.019 486 A HA -0.177 4.109 4.320 -0.057 0.000 0.219 486 A C 1.974 179.615 177.584 0.095 0.000 1.164 486 A CA 1.288 53.321 52.037 -0.007 0.000 0.644 486 A CB -0.707 18.226 19.000 -0.112 0.000 0.805 486 A HN 0.951 nan 8.150 nan 0.000 0.449 487 H N -2.438 116.596 119.070 -0.061 0.000 2.457 487 H HA -0.222 4.320 4.556 -0.023 0.000 0.297 487 H C 1.836 176.962 175.328 -0.335 0.000 1.092 487 H CA 1.285 57.130 56.048 -0.338 0.000 1.309 487 H CB -0.076 29.265 29.762 -0.701 0.000 1.382 487 H HN 0.826 nan 8.280 nan 0.000 0.535 488 W N 0.114 121.490 121.300 0.127 0.000 2.409 488 W HA -0.145 4.498 4.660 -0.028 0.000 0.299 488 W C 2.959 179.503 176.519 0.042 0.000 1.203 488 W CA 1.091 58.472 57.345 0.060 0.000 1.298 488 W CB -0.384 29.110 29.460 0.057 0.000 1.127 488 W HN 0.097 nan 8.180 nan 0.000 0.528 489 T N -1.058 113.636 114.554 0.233 0.000 2.904 489 T HA -0.116 4.200 4.350 -0.057 0.000 0.267 489 T C 1.420 176.049 174.700 -0.119 0.000 1.059 489 T CA 1.485 63.636 62.100 0.086 0.000 1.137 489 T CB -0.289 68.629 68.868 0.083 0.000 0.879 489 T HN 0.175 nan 8.240 nan 0.000 0.467 490 E N 1.177 121.342 120.200 -0.059 0.000 2.110 490 E HA -0.025 4.291 4.350 -0.057 0.000 0.193 490 E C 2.640 179.192 176.600 -0.079 0.000 0.988 490 E CA 1.053 57.396 56.400 -0.095 0.000 0.804 490 E CB -0.379 29.301 29.700 -0.034 0.000 0.745 490 E HN 0.713 nan 8.360 nan 0.000 0.458 491 A N 1.686 124.492 122.820 -0.023 0.000 1.908 491 A HA -0.212 4.074 4.320 -0.057 0.000 0.218 491 A C 2.008 179.624 177.584 0.052 0.000 1.181 491 A CA 1.297 53.346 52.037 0.019 0.000 0.627 491 A CB -0.208 18.854 19.000 0.103 0.000 0.818 491 A HN -0.024 nan 8.150 nan 0.000 0.445 492 K N -0.744 119.696 120.400 0.067 0.000 2.148 492 K HA 0.012 4.298 4.320 -0.057 0.000 0.204 492 K C 1.964 178.604 176.600 0.067 0.000 1.050 492 K CA 1.327 57.688 56.287 0.124 0.000 0.942 492 K CB -0.412 32.243 32.500 0.259 0.000 0.724 492 K HN 0.615 nan 8.250 nan 0.000 0.446 493 M N 0.442 119.902 119.600 -0.233 0.000 2.159 493 M HA -0.142 4.303 4.480 -0.057 0.000 0.263 493 M C 2.108 178.439 176.300 0.052 0.000 1.063 493 M CA 1.383 56.461 55.300 -0.370 0.000 1.110 493 M CB -0.285 31.880 32.600 -0.724 0.000 1.374 493 M HN 0.017 nan 8.290 nan 0.000 0.411 494 L N -0.422 120.873 121.223 0.119 0.000 2.023 494 L HA -0.164 4.142 4.340 -0.057 0.000 0.205 494 L C 2.335 179.279 176.870 0.123 0.000 1.073 494 L CA 1.019 55.957 54.840 0.164 0.000 0.745 494 L CB -0.639 41.444 42.059 0.039 0.000 0.900 494 L HN 0.271 nan 8.230 nan 0.000 0.435 495 L N -0.184 121.098 121.223 0.098 0.000 2.079 495 L HA -0.243 4.062 4.340 -0.057 0.000 0.210 495 L C 2.006 178.948 176.870 0.120 0.000 1.081 495 L CA 1.091 55.995 54.840 0.108 0.000 0.752 495 L CB -0.495 41.634 42.059 0.117 0.000 0.896 495 L HN 0.283 nan 8.230 nan 0.000 0.433 496 D N -0.438 120.044 120.400 0.136 0.000 2.310 496 D HA -0.108 4.498 4.640 -0.057 0.000 0.212 496 D C 1.303 177.679 176.300 0.128 0.000 0.965 496 D CA 0.838 54.917 54.000 0.132 0.000 0.879 496 D CB -0.078 40.825 40.800 0.173 0.000 0.921 496 D HN 0.319 nan 8.370 nan 0.000 0.510 497 N N -0.085 118.707 118.700 0.153 0.000 2.204 497 N HA 0.128 4.833 4.740 -0.057 0.000 0.219 497 N C 0.008 175.600 175.510 0.137 0.000 1.151 497 N CA -0.111 53.039 53.050 0.167 0.000 0.867 497 N CB 1.599 40.246 38.487 0.268 0.000 1.043 497 N HN 0.185 nan 8.380 nan 0.000 0.516 498 I N 1.406 122.040 120.570 0.105 0.000 2.441 498 I HA 0.033 4.169 4.170 -0.057 0.000 0.287 498 I C 0.026 176.209 176.117 0.110 0.000 1.049 498 I CA -0.506 60.837 61.300 0.071 0.000 1.381 498 I CB 0.460 38.477 38.000 0.029 0.000 1.409 498 I HN 0.031 nan 8.210 nan 0.000 0.523 499 Y N 6.395 126.688 120.300 -0.011 0.000 2.442 499 Y HA 0.161 4.675 4.550 -0.060 0.000 0.330 499 Y C 0.062 176.003 175.900 0.068 0.000 1.129 499 Y CA 0.172 58.281 58.100 0.015 0.000 1.365 499 Y CB 0.609 39.060 38.460 -0.014 0.000 1.233 499 Y HN 0.495 nan 8.280 nan 0.000 0.529 500 T N 8.071 122.443 114.554 -0.304 0.000 2.876 500 T HA 0.236 4.551 4.350 -0.057 0.000 0.289 500 T C -2.017 172.496 174.700 -0.313 0.000 1.014 500 T CA -1.484 60.559 62.100 -0.094 0.000 0.986 500 T CB 1.797 70.657 68.868 -0.012 0.000 1.021 500 T HN 0.380 nan 8.240 nan 0.000 0.458 501 P HA -0.104 nan 4.420 nan 0.000 0.216 501 P C 0.993 178.237 177.300 -0.093 0.000 1.153 501 P CA 1.137 64.221 63.100 -0.027 0.000 0.858 501 P CB 0.241 31.971 31.700 0.050 0.000 0.789 502 E N -2.086 118.061 120.200 -0.089 0.000 2.371 502 E HA 0.174 4.490 4.350 -0.057 0.000 0.194 502 E C 1.437 177.971 176.600 -0.111 0.000 1.012 502 E CA 0.888 57.242 56.400 -0.076 0.000 0.860 502 E CB -0.599 29.071 29.700 -0.049 0.000 0.811 502 E HN 0.217 nan 8.360 nan 0.000 0.502 503 G N 0.118 108.804 108.800 -0.191 0.000 2.144 503 G HA2 -0.247 3.679 3.960 -0.057 0.000 0.218 503 G HA3 -0.247 3.679 3.960 -0.057 0.000 0.218 503 G C 0.058 174.886 174.900 -0.120 0.000 0.988 503 G CA -0.221 44.761 45.100 -0.198 0.000 0.659 503 G HN 0.131 nan 8.290 nan 0.000 0.522 504 I N 1.769 122.283 120.570 -0.093 0.000 2.638 504 I HA 0.411 4.547 4.170 -0.057 0.000 0.286 504 I C 1.266 177.371 176.117 -0.021 0.000 1.088 504 I CA -1.122 60.150 61.300 -0.047 0.000 1.397 504 I CB 1.047 39.024 38.000 -0.039 0.000 1.414 504 I HN 0.309 nan 8.210 nan 0.000 0.566 505 I N 5.626 126.194 120.570 -0.003 0.000 2.301 505 I HA 0.436 4.572 4.170 -0.057 0.000 0.292 505 I C -2.327 173.811 176.117 0.035 0.000 1.046 505 I CA -1.797 59.518 61.300 0.024 0.000 1.282 505 I CB 0.427 38.441 38.000 0.023 0.000 1.409 505 I HN 0.303 nan 8.210 nan 0.000 0.484 506 P HA 0.192 nan 4.420 nan 0.000 0.275 506 P C -0.130 177.217 177.300 0.078 0.000 1.228 506 P CA -0.001 63.140 63.100 0.068 0.000 0.786 506 P CB 1.188 32.962 31.700 0.124 0.000 0.927 507 T N -0.177 114.418 114.554 0.068 0.000 2.944 507 T HA 0.522 4.837 4.350 -0.057 0.000 0.284 507 T C 0.618 175.383 174.700 0.110 0.000 1.010 507 T CA -0.958 61.187 62.100 0.074 0.000 1.025 507 T CB 0.427 69.323 68.868 0.046 0.000 1.079 507 T HN 0.163 nan 8.240 nan 0.000 0.516 508 L N 1.227 122.517 121.223 0.111 0.000 2.482 508 L HA 0.246 4.551 4.340 -0.057 0.000 0.273 508 L C 0.715 177.702 176.870 0.195 0.000 1.228 508 L CA -0.800 54.132 54.840 0.153 0.000 0.827 508 L CB -0.013 42.116 42.059 0.116 0.000 1.099 508 L HN 0.636 nan 8.230 nan 0.000 0.494 509 F N 1.395 121.398 119.950 0.088 0.000 2.608 509 F HA 0.087 4.580 4.527 -0.057 0.000 0.380 509 F C 1.390 177.222 175.800 0.053 0.000 1.083 509 F CA 0.016 58.079 58.000 0.105 0.000 1.266 509 F CB 0.542 39.644 39.000 0.171 0.000 1.076 509 F HN 0.587 nan 8.300 nan 0.000 0.574 510 G N 5.878 114.434 108.800 -0.406 0.000 2.808 510 G HA2 -0.319 3.607 3.960 -0.057 0.000 0.225 510 G HA3 -0.319 3.607 3.960 -0.057 0.000 0.225 510 G C -0.834 173.803 174.900 -0.439 0.000 1.210 510 G CA 1.098 45.942 45.100 -0.427 0.000 0.777 510 G HN 0.634 nan 8.290 nan 0.000 0.640 511 P HA 0.060 nan 4.420 nan 0.000 0.228 511 P C 1.169 178.301 177.300 -0.280 0.000 1.151 511 P CA 1.129 63.999 63.100 -0.383 0.000 0.770 511 P CB 0.091 31.575 31.700 -0.361 0.000 0.786 512 E N -1.513 118.534 120.200 -0.255 0.000 2.489 512 E HA 0.129 4.445 4.350 -0.057 0.000 0.204 512 E C 1.719 178.165 176.600 -0.256 0.000 1.006 512 E CA -0.160 56.085 56.400 -0.259 0.000 0.936 512 E CB 0.046 29.715 29.700 -0.051 0.000 1.002 512 E HN 0.180 nan 8.360 nan 0.000 0.488 513 R N 1.477 121.871 120.500 -0.176 0.000 2.120 513 R HA -0.159 4.147 4.340 -0.057 0.000 0.234 513 R C 2.113 178.323 176.300 -0.150 0.000 1.123 513 R CA 1.626 57.654 56.100 -0.121 0.000 0.975 513 R CB -0.141 30.103 30.300 -0.093 0.000 0.866 513 R HN 0.303 nan 8.270 nan 0.000 0.446 514 E N 0.586 120.667 120.200 -0.197 0.000 2.347 514 E HA -0.133 4.182 4.350 -0.057 0.000 0.196 514 E C 1.098 177.555 176.600 -0.238 0.000 1.008 514 E CA 0.683 56.972 56.400 -0.185 0.000 0.852 514 E CB 0.071 29.667 29.700 -0.174 0.000 0.783 514 E HN 0.067 nan 8.360 nan 0.000 0.505 515 K N 0.545 120.704 120.400 -0.400 0.000 2.365 515 K HA 0.035 4.321 4.320 -0.057 0.000 0.199 515 K C 0.763 177.195 176.600 -0.280 0.000 1.045 515 K CA 0.745 56.664 56.287 -0.613 0.000 0.962 515 K CB 0.307 31.851 32.500 -1.593 0.000 0.759 515 K HN 0.137 nan 8.250 nan 0.000 0.469 516 T N -0.432 114.051 114.554 -0.118 0.000 2.900 516 T HA 0.229 4.544 4.350 -0.057 0.000 0.303 516 T C -0.247 174.462 174.700 0.015 0.000 1.142 516 T CA -0.586 61.530 62.100 0.027 0.000 1.007 516 T CB 1.636 70.589 68.868 0.141 0.000 1.156 516 T HN -0.170 nan 8.240 nan 0.000 0.490 517 Q N 1.123 120.946 119.800 0.040 0.000 2.282 517 Q HA 0.366 4.671 4.340 -0.057 0.000 0.206 517 Q C 0.784 176.796 176.000 0.021 0.000 0.878 517 Q CA -0.079 55.736 55.803 0.019 0.000 0.944 517 Q CB 0.385 29.133 28.738 0.017 0.000 1.100 517 Q HN 0.774 nan 8.270 nan 0.000 0.509 518 A N 1.424 124.277 122.820 0.055 0.000 2.540 518 A HA 0.123 4.408 4.320 -0.057 0.000 0.239 518 A C 0.227 177.797 177.584 -0.023 0.000 1.061 518 A CA -0.054 51.998 52.037 0.025 0.000 0.758 518 A CB -0.163 18.928 19.000 0.152 0.000 0.991 518 A HN 0.298 nan 8.150 nan 0.000 0.502 519 I N 2.685 123.202 120.570 -0.088 0.000 2.452 519 I HA 0.029 4.165 4.170 -0.057 0.000 0.287 519 I C -0.210 175.858 176.117 -0.080 0.000 1.079 519 I CA -0.427 60.826 61.300 -0.078 0.000 1.387 519 I CB 0.369 38.313 38.000 -0.092 0.000 1.404 519 I HN 0.552 nan 8.210 nan 0.000 0.522 520 D N 6.219 126.599 120.400 -0.032 0.000 2.586 520 D HA 0.059 4.665 4.640 -0.057 0.000 0.234 520 D C 1.175 177.458 176.300 -0.028 0.000 1.132 520 D CA 1.376 55.371 54.000 -0.009 0.000 0.860 520 D CB 0.664 41.467 40.800 0.004 0.000 1.159 520 D HN 0.947 nan 8.370 nan 0.000 0.490 521 G N 2.709 111.502 108.800 -0.012 0.000 2.175 521 G HA2 -0.353 3.572 3.960 -0.057 0.000 0.244 521 G HA3 -0.353 3.572 3.960 -0.057 0.000 0.244 521 G C 0.931 175.790 174.900 -0.067 0.000 0.982 521 G CA 0.569 45.660 45.100 -0.016 0.000 0.641 521 G HN 0.620 nan 8.290 nan 0.000 0.527 522 E N -0.440 119.648 120.200 -0.187 0.000 2.274 522 E HA 0.150 4.466 4.350 -0.057 0.000 0.194 522 E C 1.558 177.944 176.600 -0.357 0.000 0.996 522 E CA 0.771 56.975 56.400 -0.326 0.000 0.840 522 E CB -0.223 29.179 29.700 -0.496 0.000 0.772 522 E HN 0.452 nan 8.360 nan 0.000 0.491 523 F N 1.372 121.300 119.950 -0.037 0.000 2.693 523 F HA 0.258 4.756 4.527 -0.049 0.000 0.303 523 F C 0.967 176.794 175.800 0.045 0.000 1.097 523 F CA -0.614 57.353 58.000 -0.055 0.000 1.330 523 F CB 0.050 38.859 39.000 -0.319 0.000 1.067 523 F HN -0.128 nan 8.300 nan 0.000 0.565 524 R N 1.928 122.514 120.500 0.144 0.000 2.484 524 R HA 0.273 4.579 4.340 -0.057 0.000 0.293 524 R C -0.830 175.517 176.300 0.078 0.000 1.023 524 R CA 0.173 56.336 56.100 0.105 0.000 1.037 524 R CB 0.171 30.507 30.300 0.060 0.000 0.951 524 R HN 0.227 nan 8.270 nan 0.000 0.418 525 L N 4.397 125.656 121.223 0.060 0.000 2.334 525 L HA 0.593 4.899 4.340 -0.057 0.000 0.270 525 L C 0.454 177.338 176.870 0.023 0.000 1.018 525 L CA -1.092 53.750 54.840 0.003 0.000 0.811 525 L CB 1.827 43.847 42.059 -0.064 0.000 1.271 525 L HN 0.632 nan 8.230 nan 0.000 0.443 526 R N -0.055 120.448 120.500 0.005 0.000 2.778 526 R HA 0.600 4.905 4.340 -0.057 0.000 0.277 526 R C 0.324 176.633 176.300 0.015 0.000 0.977 526 R CA 0.111 56.222 56.100 0.018 0.000 0.950 526 R CB 1.827 32.134 30.300 0.011 0.000 1.165 526 R HN 0.858 nan 8.270 nan 0.000 0.474 527 G N 1.839 110.654 108.800 0.025 0.000 2.629 527 G HA2 -0.368 3.558 3.960 -0.057 0.000 0.313 527 G HA3 -0.368 3.558 3.960 -0.057 0.000 0.313 527 G C 0.698 175.609 174.900 0.019 0.000 1.217 527 G CA 0.405 45.517 45.100 0.020 0.000 0.994 527 G HN 0.619 nan 8.290 nan 0.000 0.549 528 E N 0.718 120.926 120.200 0.013 0.000 2.208 528 E HA -0.061 4.254 4.350 -0.057 0.000 0.193 528 E C 2.731 179.342 176.600 0.018 0.000 0.988 528 E CA 1.434 57.844 56.400 0.017 0.000 0.828 528 E CB -0.278 29.432 29.700 0.017 0.000 0.763 528 E HN 0.727 nan 8.360 nan 0.000 0.478 529 Q N 0.313 120.112 119.800 -0.001 0.000 2.084 529 Q HA -0.117 4.188 4.340 -0.057 0.000 0.202 529 Q C 2.326 178.334 176.000 0.013 0.000 0.978 529 Q CA 1.073 56.859 55.803 -0.028 0.000 0.844 529 Q CB -0.139 28.549 28.738 -0.083 0.000 0.898 529 Q HN 0.126 nan 8.270 nan 0.000 0.426 530 R N 1.230 121.755 120.500 0.041 0.000 2.081 530 R HA -0.142 4.164 4.340 -0.057 0.000 0.235 530 R C 1.935 178.315 176.300 0.133 0.000 1.131 530 R CA 1.458 57.631 56.100 0.122 0.000 0.960 530 R CB 0.111 30.472 30.300 0.102 0.000 0.856 530 R HN 0.069 nan 8.270 nan 0.000 0.436 531 K N -0.813 119.625 120.400 0.064 0.000 2.097 531 K HA -0.076 4.209 4.320 -0.057 0.000 0.206 531 K C 1.984 178.600 176.600 0.027 0.000 1.049 531 K CA 1.954 58.257 56.287 0.026 0.000 0.933 531 K CB -0.026 32.478 32.500 0.006 0.000 0.717 531 K HN 0.205 nan 8.250 nan 0.000 0.442 532 T N 1.032 115.624 114.554 0.064 0.000 2.777 532 T HA -0.127 4.189 4.350 -0.057 0.000 0.266 532 T C 1.393 176.173 174.700 0.134 0.000 1.040 532 T CA 0.919 63.079 62.100 0.100 0.000 1.141 532 T CB -0.314 68.616 68.868 0.103 0.000 0.868 532 T HN 0.162 nan 8.240 nan 0.000 0.444 533 F N 2.501 122.423 119.950 -0.047 0.000 2.091 533 F HA -0.179 4.317 4.527 -0.051 0.000 0.299 533 F C 2.184 177.965 175.800 -0.033 0.000 1.103 533 F CA 0.853 58.817 58.000 -0.060 0.000 1.228 533 F CB -0.948 38.016 39.000 -0.061 0.000 0.984 533 F HN -0.049 nan 8.300 nan 0.000 0.477 534 V N 0.282 120.077 119.914 -0.197 0.000 2.295 534 V HA -0.290 3.796 4.120 -0.057 0.000 0.246 534 V C 2.425 178.389 176.094 -0.216 0.000 1.049 534 V CA 2.200 64.315 62.300 -0.307 0.000 1.024 534 V CB -0.850 30.865 31.823 -0.180 0.000 0.648 534 V HN 0.385 nan 8.190 nan 0.000 0.447 535 E N 0.030 120.139 120.200 -0.152 0.000 2.085 535 E HA -0.222 4.094 4.350 -0.057 0.000 0.194 535 E C 2.197 178.742 176.600 -0.091 0.000 0.994 535 E CA 1.326 57.583 56.400 -0.238 0.000 0.801 535 E CB -0.151 29.310 29.700 -0.399 0.000 0.743 535 E HN 0.553 nan 8.360 nan 0.000 0.453 536 L N -0.032 121.268 121.223 0.128 0.000 2.131 536 L HA -0.203 4.103 4.340 -0.057 0.000 0.210 536 L C 2.537 179.455 176.870 0.080 0.000 1.092 536 L CA 0.958 55.969 54.840 0.285 0.000 0.759 536 L CB -0.228 41.962 42.059 0.218 0.000 0.903 536 L HN 0.276 nan 8.230 nan 0.000 0.435 537 M N -0.599 118.956 119.600 -0.075 0.000 2.134 537 M HA -0.117 4.329 4.480 -0.057 0.000 0.262 537 M C 2.480 178.737 176.300 -0.071 0.000 1.076 537 M CA 1.645 56.871 55.300 -0.123 0.000 1.143 537 M CB -0.241 32.197 32.600 -0.271 0.000 1.346 537 M HN 0.197 nan 8.290 nan 0.000 0.421 538 R N -0.383 120.063 120.500 -0.091 0.000 2.075 538 R HA 0.006 4.312 4.340 -0.057 0.000 0.226 538 R C 2.206 178.500 176.300 -0.010 0.000 1.114 538 R CA 0.978 57.041 56.100 -0.062 0.000 0.972 538 R CB -0.409 29.835 30.300 -0.092 0.000 0.869 538 R HN 0.251 nan 8.270 nan 0.000 0.437 539 R N 0.346 120.844 120.500 -0.003 0.000 2.128 539 R HA 0.083 4.389 4.340 -0.057 0.000 0.211 539 R C 2.061 178.524 176.300 0.273 0.000 1.067 539 R CA 0.960 57.104 56.100 0.072 0.000 1.010 539 R CB 0.031 30.277 30.300 -0.089 0.000 0.922 539 R HN 0.420 nan 8.270 nan 0.000 0.457 540 G N -0.143 108.880 108.800 0.373 0.000 2.683 540 G HA2 -0.093 3.833 3.960 -0.057 0.000 0.213 540 G HA3 -0.093 3.833 3.960 -0.057 0.000 0.213 540 G C -0.058 174.942 174.900 0.167 0.000 1.142 540 G CA 0.428 45.801 45.100 0.456 0.000 0.793 540 G HN 0.395 nan 8.290 nan 0.000 0.534 541 D N -0.718 119.743 120.400 0.102 0.000 3.012 541 D HA -0.146 4.460 4.640 -0.057 0.000 0.222 541 D C 0.488 176.795 176.300 0.011 0.000 1.167 541 D CA 0.601 54.634 54.000 0.054 0.000 0.854 541 D CB -1.569 39.286 40.800 0.091 0.000 1.107 541 D HN 0.320 nan 8.370 nan 0.000 0.421 542 L N 0.019 121.220 121.223 -0.037 0.000 2.395 542 L HA 0.346 4.652 4.340 -0.057 0.000 0.269 542 L C -1.628 175.226 176.870 -0.026 0.000 1.133 542 L CA -1.652 53.158 54.840 -0.051 0.000 0.812 542 L CB 0.212 42.205 42.059 -0.110 0.000 1.125 542 L HN -0.324 nan 8.230 nan 0.000 0.452 543 P HA -0.031 nan 4.420 nan 0.000 0.269 543 P C 0.887 178.215 177.300 0.047 0.000 1.217 543 P CA -0.257 62.855 63.100 0.020 0.000 0.783 543 P CB 0.611 32.349 31.700 0.063 0.000 0.898 544 V N 0.806 120.747 119.914 0.046 0.000 2.255 544 V HA -0.235 3.851 4.120 -0.057 0.000 0.247 544 V C 1.910 178.124 176.094 0.201 0.000 1.051 544 V CA 1.924 64.288 62.300 0.107 0.000 1.018 544 V CB -1.467 30.387 31.823 0.052 0.000 0.641 544 V HN 0.713 nan 8.190 nan 0.000 0.445 545 W N 0.446 121.736 121.300 -0.018 0.000 2.333 545 W HA -0.259 4.361 4.660 -0.068 0.000 0.316 545 W C 2.251 178.743 176.519 -0.046 0.000 1.215 545 W CA 2.129 59.443 57.345 -0.052 0.000 1.278 545 W CB -0.435 28.985 29.460 -0.067 0.000 1.154 545 W HN 0.212 nan 8.180 nan 0.000 0.486 546 L N 0.756 122.055 121.223 0.126 0.000 2.017 546 L HA -0.193 4.113 4.340 -0.057 0.000 0.208 546 L C 2.491 179.153 176.870 -0.346 0.000 1.073 546 L CA 2.706 57.458 54.840 -0.146 0.000 0.745 546 L CB -1.318 40.814 42.059 0.122 0.000 0.894 546 L HN -0.071 nan 8.230 nan 0.000 0.432 547 S N -1.449 114.186 115.700 -0.109 0.000 2.370 547 S HA -0.263 4.173 4.470 -0.057 0.000 0.226 547 S C 1.864 176.452 174.600 -0.019 0.000 1.033 547 S CA 1.635 59.820 58.200 -0.025 0.000 1.011 547 S CB -0.720 62.536 63.200 0.092 0.000 0.852 547 S HN 0.636 nan 8.310 nan 0.000 0.457 548 Y N 2.541 122.746 120.300 -0.159 0.000 2.181 548 Y HA -0.152 4.363 4.550 -0.059 0.000 0.288 548 Y C 2.120 177.596 175.900 -0.707 0.000 1.146 548 Y CA 1.487 59.255 58.100 -0.554 0.000 1.164 548 Y CB -0.113 37.941 38.460 -0.678 0.000 0.982 548 Y HN 0.002 nan 8.280 nan 0.000 0.515 549 K N -0.315 119.529 120.400 -0.926 0.000 2.057 549 K HA -0.109 4.177 4.320 -0.057 0.000 0.207 549 K C 2.161 177.838 176.600 -1.538 0.000 1.049 549 K CA 1.476 56.962 56.287 -1.334 0.000 0.931 549 K CB -0.936 30.406 32.500 -1.929 0.000 0.714 549 K HN 0.305 nan 8.250 nan 0.000 0.440 550 V N 1.596 120.650 119.914 -1.433 0.000 2.307 550 V HA -0.215 3.871 4.120 -0.057 0.000 0.245 550 V C 2.516 178.214 176.094 -0.660 0.000 1.045 550 V CA 1.976 63.546 62.300 -1.217 0.000 1.024 550 V CB -0.838 30.354 31.823 -1.051 0.000 0.651 550 V HN 0.280 nan 8.190 nan 0.000 0.449 551 A N 0.868 123.385 122.820 -0.505 0.000 1.902 551 A HA -0.187 4.099 4.320 -0.057 0.000 0.217 551 A C 2.459 179.803 177.584 -0.401 0.000 1.181 551 A CA 2.186 54.029 52.037 -0.323 0.000 0.623 551 A CB -0.754 18.138 19.000 -0.179 0.000 0.818 551 A HN 0.683 nan 8.150 nan 0.000 0.443 552 S N -0.389 114.927 115.700 -0.640 0.000 2.515 552 S HA 0.277 4.713 4.470 -0.057 0.000 0.231 552 S C 1.694 176.090 174.600 -0.340 0.000 0.987 552 S CA 0.838 58.702 58.200 -0.561 0.000 0.936 552 S CB -0.263 62.422 63.200 -0.859 0.000 0.766 552 S HN 0.796 nan 8.310 nan 0.000 0.528 553 A N 1.037 123.658 122.820 -0.332 0.000 2.167 553 A HA 0.537 4.823 4.320 -0.057 0.000 0.214 553 A C 1.865 179.412 177.584 -0.061 0.000 1.151 553 A CA 0.654 52.616 52.037 -0.126 0.000 0.735 553 A CB -1.017 17.968 19.000 -0.024 0.000 0.802 553 A HN 1.466 nan 8.150 nan 0.000 0.467 554 G N -1.214 107.524 108.800 -0.102 0.000 2.176 554 G HA2 -0.198 3.728 3.960 -0.057 0.000 0.232 554 G HA3 -0.198 3.728 3.960 -0.057 0.000 0.232 554 G C 0.136 175.030 174.900 -0.009 0.000 0.986 554 G CA 0.081 45.154 45.100 -0.045 0.000 0.643 554 G HN 0.423 nan 8.290 nan 0.000 0.522 555 I N 2.374 122.933 120.570 -0.019 0.000 2.556 555 I HA 0.257 4.392 4.170 -0.057 0.000 0.284 555 I C 1.079 177.232 176.117 0.060 0.000 1.114 555 I CA -0.094 61.230 61.300 0.041 0.000 1.418 555 I CB 1.119 39.147 38.000 0.045 0.000 1.394 555 I HN 0.126 nan 8.210 nan 0.000 0.552 556 S N 4.811 120.569 115.700 0.098 0.000 2.585 556 S HA -0.010 4.425 4.470 -0.057 0.000 0.273 556 S C 0.748 175.455 174.600 0.178 0.000 1.339 556 S CA -0.431 57.844 58.200 0.125 0.000 1.028 556 S CB 0.603 63.868 63.200 0.107 0.000 0.906 556 S HN 0.601 nan 8.310 nan 0.000 0.528 557 Y N 2.429 122.789 120.300 0.101 0.000 2.207 557 Y HA -0.153 4.360 4.550 -0.061 0.000 0.287 557 Y C 1.764 177.740 175.900 0.127 0.000 1.156 557 Y CA 1.723 59.909 58.100 0.143 0.000 1.182 557 Y CB -0.084 38.444 38.460 0.115 0.000 0.979 557 Y HN 0.586 nan 8.280 nan 0.000 0.521 558 K N -0.216 120.183 120.400 -0.002 0.000 2.418 558 K HA -0.063 4.222 4.320 -0.057 0.000 0.195 558 K C 0.104 176.639 176.600 -0.109 0.000 1.035 558 K CA 0.594 56.808 56.287 -0.122 0.000 1.003 558 K CB -0.052 32.464 32.500 0.026 0.000 0.793 558 K HN 0.155 nan 8.250 nan 0.000 0.494 559 D N 1.303 121.703 120.400 -0.000 0.000 2.344 559 D HA 0.013 4.618 4.640 -0.057 0.000 0.253 559 D C 0.393 176.754 176.300 0.102 0.000 1.255 559 D CA 0.056 54.095 54.000 0.064 0.000 0.894 559 D CB 0.601 41.478 40.800 0.129 0.000 1.067 559 D HN -0.127 nan 8.370 nan 0.000 0.492 560 R N 3.162 123.647 120.500 -0.025 0.000 2.432 560 R HA 0.065 4.371 4.340 -0.057 0.000 0.260 560 R C 1.328 177.551 176.300 -0.128 0.000 0.935 560 R CA -0.124 55.857 56.100 -0.198 0.000 1.080 560 R CB -0.032 30.071 30.300 -0.328 0.000 1.155 560 R HN 0.605 nan 8.270 nan 0.000 0.531 561 E N 1.209 121.469 120.200 0.101 0.000 2.130 561 E HA -0.184 4.131 4.350 -0.057 0.000 0.196 561 E C 1.441 178.128 176.600 0.146 0.000 0.998 561 E CA 1.367 57.884 56.400 0.195 0.000 0.806 561 E CB -0.024 29.779 29.700 0.173 0.000 0.738 561 E HN 0.465 nan 8.360 nan 0.000 0.459 562 W N -0.141 121.217 121.300 0.097 0.000 2.364 562 W HA -0.192 4.430 4.660 -0.062 0.000 0.281 562 W C 1.426 177.937 176.519 -0.013 0.000 1.219 562 W CA 0.569 57.965 57.345 0.086 0.000 1.220 562 W CB -1.271 28.356 29.460 0.278 0.000 1.127 562 W HN 0.101 nan 8.180 nan 0.000 0.556 563 C N 0.547 119.289 119.300 -0.930 0.000 2.466 563 C HA -0.070 4.355 4.460 -0.057 0.000 0.283 563 C C 1.740 176.079 174.990 -1.086 0.000 1.472 563 C CA 0.599 58.870 59.018 -1.244 0.000 1.765 563 C CB -2.045 24.631 27.740 -1.773 0.000 1.724 563 C HN 0.297 nan 8.230 nan 0.000 0.560 564 F N -0.727 119.149 119.950 -0.124 0.000 2.856 564 F HA 0.136 4.630 4.527 -0.055 0.000 0.338 564 F C 1.781 177.556 175.800 -0.043 0.000 1.100 564 F CA 0.268 58.217 58.000 -0.086 0.000 1.150 564 F CB -0.663 38.271 39.000 -0.111 0.000 1.101 564 F HN 0.088 nan 8.300 nan 0.000 0.548 565 T N -2.170 112.442 114.554 0.096 0.000 3.134 565 T HA 0.442 4.758 4.350 -0.057 0.000 0.260 565 T C 0.975 175.682 174.700 0.012 0.000 1.027 565 T CA -0.012 62.127 62.100 0.065 0.000 0.913 565 T CB -0.142 68.771 68.868 0.075 0.000 1.046 565 T HN 0.107 nan 8.240 nan 0.000 0.553 566 G N 1.764 110.567 108.800 0.004 0.000 2.599 566 G HA2 0.477 4.403 3.960 -0.057 0.000 0.264 566 G HA3 0.477 4.403 3.960 -0.057 0.000 0.264 566 G C -0.096 174.793 174.900 -0.018 0.000 1.200 566 G CA -0.912 44.173 45.100 -0.026 0.000 0.896 566 G HN 0.695 nan 8.290 nan 0.000 0.536 567 E N -0.023 120.161 120.200 -0.027 0.000 2.422 567 E HA 0.105 4.421 4.350 -0.057 0.000 0.260 567 E C 0.990 177.585 176.600 -0.009 0.000 1.108 567 E CA -0.496 55.895 56.400 -0.016 0.000 0.943 567 E CB 1.099 30.789 29.700 -0.016 0.000 0.961 567 E HN 0.436 nan 8.360 nan 0.000 0.443 568 R N 1.420 121.915 120.500 -0.008 0.000 2.127 568 R HA -0.157 4.149 4.340 -0.057 0.000 0.238 568 R C 1.603 177.896 176.300 -0.011 0.000 1.134 568 R CA 1.548 57.642 56.100 -0.009 0.000 0.975 568 R CB -0.434 29.860 30.300 -0.009 0.000 0.865 568 R HN 0.656 nan 8.270 nan 0.000 0.447 569 N N 0.759 119.455 118.700 -0.007 0.000 2.364 569 N HA -0.103 4.603 4.740 -0.057 0.000 0.183 569 N C 0.735 176.240 175.510 -0.009 0.000 1.022 569 N CA 0.718 53.765 53.050 -0.004 0.000 0.883 569 N CB -0.076 38.414 38.487 0.005 0.000 0.965 569 N HN 0.210 nan 8.380 nan 0.000 0.438 570 N N 1.166 119.862 118.700 -0.007 0.000 2.461 570 N HA -0.053 4.652 4.740 -0.057 0.000 0.188 570 N C 0.082 175.561 175.510 -0.051 0.000 1.134 570 N CA 0.169 53.214 53.050 -0.009 0.000 0.878 570 N CB -0.069 38.430 38.487 0.021 0.000 0.972 570 N HN 0.274 nan 8.380 nan 0.000 0.456 571 Q N 1.105 120.873 119.800 -0.053 0.000 2.263 571 Q HA 0.103 4.409 4.340 -0.057 0.000 0.289 571 Q C -0.475 175.443 176.000 -0.137 0.000 1.061 571 Q CA 0.474 56.236 55.803 -0.068 0.000 0.927 571 Q CB 0.179 28.890 28.738 -0.044 0.000 1.154 571 Q HN 0.237 nan 8.270 nan 0.000 0.378 572 I N 5.646 126.119 120.570 -0.162 0.000 2.395 572 I HA 0.198 4.334 4.170 -0.057 0.000 0.289 572 I C -0.278 175.755 176.117 -0.140 0.000 1.023 572 I CA -0.436 60.701 61.300 -0.272 0.000 1.350 572 I CB 0.603 38.437 38.000 -0.275 0.000 1.409 572 I HN 0.541 nan 8.210 nan 0.000 0.507 573 L N 6.386 127.530 121.223 -0.130 0.000 2.334 573 L HA 0.578 4.884 4.340 -0.057 0.000 0.272 573 L C -0.174 176.696 176.870 -0.001 0.000 1.020 573 L CA -0.554 54.260 54.840 -0.045 0.000 0.812 573 L CB 1.560 43.603 42.059 -0.028 0.000 1.264 573 L HN 0.576 nan 8.230 nan 0.000 0.439 574 E N 2.520 122.728 120.200 0.014 0.000 2.302 574 E HA 0.158 4.474 4.350 -0.057 0.000 0.263 574 E C -1.022 175.593 176.600 0.025 0.000 0.897 574 E CA -0.356 56.065 56.400 0.034 0.000 0.809 574 E CB 0.919 30.644 29.700 0.042 0.000 1.270 574 E HN 0.630 nan 8.360 nan 0.000 0.410 575 E N 3.289 123.505 120.200 0.027 0.000 2.513 575 E HA -0.243 4.073 4.350 -0.057 0.000 0.257 575 E C -0.403 176.205 176.600 0.013 0.000 1.098 575 E CA 0.728 57.140 56.400 0.019 0.000 0.752 575 E CB -1.683 28.027 29.700 0.016 0.000 1.324 575 E HN 0.847 nan 8.360 nan 0.000 0.403 576 N N -1.375 117.333 118.700 0.014 0.000 2.714 576 N HA -0.219 4.487 4.740 -0.057 0.000 0.250 576 N C 0.003 175.515 175.510 0.002 0.000 1.117 576 N CA 2.057 55.112 53.050 0.008 0.000 0.719 576 N CB -0.974 37.518 38.487 0.008 0.000 1.081 576 N HN 0.670 nan 8.380 nan 0.000 0.557 577 M N -2.369 117.232 119.600 0.001 0.000 2.550 577 M HA 0.463 4.909 4.480 -0.057 0.000 0.292 577 M C -0.479 175.816 176.300 -0.009 0.000 1.221 577 M CA -0.821 54.477 55.300 -0.004 0.000 0.873 577 M CB 2.164 34.764 32.600 -0.001 0.000 1.727 577 M HN -0.141 nan 8.290 nan 0.000 0.459 578 E N 1.601 121.792 120.200 -0.015 0.000 2.376 578 E HA 0.281 4.596 4.350 -0.057 0.000 0.266 578 E C -0.745 175.844 176.600 -0.019 0.000 1.009 578 E CA -0.344 56.043 56.400 -0.022 0.000 0.902 578 E CB 1.290 30.974 29.700 -0.027 0.000 0.972 578 E HN 0.396 nan 8.360 nan 0.000 0.439 579 V N 4.140 124.045 119.914 -0.014 0.000 2.555 579 V HA 0.043 4.128 4.120 -0.057 0.000 0.286 579 V C 0.227 176.314 176.094 -0.012 0.000 1.044 579 V CA 0.260 62.560 62.300 -0.001 0.000 1.026 579 V CB 0.618 32.453 31.823 0.020 0.000 0.981 579 V HN 0.654 nan 8.190 nan 0.000 0.480 580 E N 4.847 125.026 120.200 -0.035 0.000 2.234 580 E HA 0.563 4.879 4.350 -0.057 0.000 0.266 580 E C -1.328 175.199 176.600 -0.121 0.000 0.877 580 E CA -0.784 55.558 56.400 -0.097 0.000 0.758 580 E CB 2.386 31.988 29.700 -0.163 0.000 1.170 580 E HN 0.358 nan 8.360 nan 0.000 0.415 581 I N 1.830 122.318 120.570 -0.137 0.000 2.509 581 I HA 0.276 4.411 4.170 -0.057 0.000 0.293 581 I C -0.694 175.275 176.117 -0.247 0.000 1.020 581 I CA -1.031 60.222 61.300 -0.079 0.000 1.088 581 I CB 1.068 39.142 38.000 0.123 0.000 1.267 581 I HN 0.569 nan 8.210 nan 0.000 0.430 582 W N 5.309 126.575 121.300 -0.057 0.000 2.388 582 W HA 0.325 4.950 4.660 -0.059 0.000 0.308 582 W C 1.120 177.572 176.519 -0.110 0.000 1.263 582 W CA -0.254 57.035 57.345 -0.093 0.000 1.286 582 W CB 0.790 30.213 29.460 -0.062 0.000 1.294 582 W HN 0.529 nan 8.180 nan 0.000 0.493 583 T N -0.469 114.095 114.554 0.016 0.000 2.766 583 T HA 0.297 4.612 4.350 -0.057 0.000 0.295 583 T C 1.602 176.309 174.700 0.011 0.000 1.024 583 T CA 0.005 62.066 62.100 -0.063 0.000 1.018 583 T CB 0.903 69.625 68.868 -0.244 0.000 1.002 583 T HN 0.600 nan 8.240 nan 0.000 0.532 584 R N 0.347 120.833 120.500 -0.022 0.000 2.152 584 R HA -0.023 4.282 4.340 -0.057 0.000 0.232 584 R C 1.942 178.233 176.300 -0.016 0.000 1.117 584 R CA 2.034 58.122 56.100 -0.020 0.000 0.981 584 R CB -1.539 28.738 30.300 -0.039 0.000 0.870 584 R HN 0.892 nan 8.270 nan 0.000 0.451 585 E N -1.234 118.953 120.200 -0.022 0.000 2.478 585 E HA 0.241 4.557 4.350 -0.057 0.000 0.194 585 E C 1.101 177.707 176.600 0.010 0.000 1.045 585 E CA 0.713 57.103 56.400 -0.017 0.000 0.868 585 E CB 0.570 30.250 29.700 -0.033 0.000 0.885 585 E HN 0.680 nan 8.360 nan 0.000 0.505 586 G N 1.036 109.868 108.800 0.053 0.000 2.164 586 G HA2 -0.255 3.671 3.960 -0.057 0.000 0.212 586 G HA3 -0.255 3.671 3.960 -0.057 0.000 0.212 586 G C -0.423 174.646 174.900 0.281 0.000 1.031 586 G CA -0.235 44.950 45.100 0.142 0.000 0.730 586 G HN 0.240 nan 8.290 nan 0.000 0.501 587 E N -0.221 120.069 120.200 0.151 0.000 2.195 587 E HA 0.444 4.760 4.350 -0.057 0.000 0.271 587 E C -0.204 176.240 176.600 -0.262 0.000 0.923 587 E CA -0.905 55.490 56.400 -0.007 0.000 0.790 587 E CB 1.843 31.465 29.700 -0.129 0.000 1.155 587 E HN 0.148 nan 8.360 nan 0.000 0.402 588 K N 3.376 123.422 120.400 -0.591 0.000 2.250 588 K HA 0.177 4.463 4.320 -0.057 0.000 0.280 588 K C -0.850 175.411 176.600 -0.566 0.000 1.098 588 K CA -0.116 55.591 56.287 -0.967 0.000 0.916 588 K CB 0.288 31.915 32.500 -1.454 0.000 1.209 588 K HN 0.315 nan 8.250 nan 0.000 0.461 589 K N 3.024 123.111 120.400 -0.521 0.000 2.259 589 K HA 0.295 4.581 4.320 -0.057 0.000 0.249 589 K C -0.677 175.813 176.600 -0.183 0.000 0.942 589 K CA -0.904 55.145 56.287 -0.397 0.000 0.816 589 K CB 2.038 34.117 32.500 -0.702 0.000 1.155 589 K HN 0.286 nan 8.250 nan 0.000 0.428 590 K N 1.772 122.135 120.400 -0.062 0.000 2.368 590 K HA 0.071 4.356 4.320 -0.057 0.000 0.282 590 K C -0.221 176.477 176.600 0.163 0.000 1.035 590 K CA -0.546 55.751 56.287 0.017 0.000 0.973 590 K CB 0.404 32.898 32.500 -0.010 0.000 0.957 590 K HN 0.237 nan 8.250 nan 0.000 0.474 591 L N 4.429 125.721 121.223 0.116 0.000 2.600 591 L HA 0.018 4.324 4.340 -0.057 0.000 0.278 591 L C -0.088 176.787 176.870 0.008 0.000 1.139 591 L CA 1.064 55.945 54.840 0.068 0.000 0.933 591 L CB -0.446 41.639 42.059 0.044 0.000 1.266 591 L HN 0.526 nan 8.230 nan 0.000 0.471 592 R N 6.443 126.929 120.500 -0.024 0.000 2.818 592 R HA 0.380 4.686 4.340 -0.057 0.000 0.258 592 R C -2.748 173.538 176.300 -0.024 0.000 1.797 592 R CA -1.401 54.693 56.100 -0.011 0.000 1.532 592 R CB 1.069 31.381 30.300 0.020 0.000 1.413 592 R HN 0.373 nan 8.270 nan 0.000 0.622 593 P HA 0.087 nan 4.420 nan 0.000 0.275 593 P C -0.209 177.214 177.300 0.206 0.000 1.228 593 P CA -0.259 62.926 63.100 0.142 0.000 0.786 593 P CB 1.444 33.360 31.700 0.360 0.000 0.927 594 K N 1.733 122.291 120.400 0.263 0.000 2.097 594 K HA -0.048 4.237 4.320 -0.057 0.000 0.206 594 K C 0.217 176.635 176.600 -0.304 0.000 1.049 594 K CA 1.358 57.546 56.287 -0.166 0.000 0.933 594 K CB 0.102 32.275 32.500 -0.545 0.000 0.717 594 K HN 0.534 nan 8.250 nan 0.000 0.442 595 W N 0.799 122.309 121.300 0.350 0.000 2.587 595 W HA 0.312 4.940 4.660 -0.054 0.000 0.324 595 W C -0.990 175.766 176.519 0.394 0.000 1.040 595 W CA -1.211 56.318 57.345 0.306 0.000 1.222 595 W CB 0.912 30.430 29.460 0.097 0.000 1.381 595 W HN -0.132 nan 8.180 nan 0.000 0.483 596 L N 3.995 125.545 121.223 0.545 0.000 2.265 596 L HA 0.293 4.598 4.340 -0.057 0.000 0.289 596 L C -0.318 176.770 176.870 0.364 0.000 1.033 596 L CA 0.348 55.428 54.840 0.400 0.000 0.814 596 L CB 0.563 42.779 42.059 0.263 0.000 1.203 596 L HN 0.217 nan 8.230 nan 0.000 0.423 597 D N 3.667 124.252 120.400 0.308 0.000 2.462 597 D HA 0.331 4.937 4.640 -0.057 0.000 0.245 597 D C 0.784 177.018 176.300 -0.109 0.000 1.122 597 D CA -0.021 54.039 54.000 0.100 0.000 0.864 597 D CB 2.162 43.078 40.800 0.194 0.000 1.098 597 D HN 0.639 nan 8.370 nan 0.000 0.541 598 A N 4.523 127.174 122.820 -0.282 0.000 2.032 598 A HA -0.223 4.063 4.320 -0.057 0.000 0.221 598 A C 1.945 179.064 177.584 -0.776 0.000 1.165 598 A CA 1.263 52.837 52.037 -0.771 0.000 0.645 598 A CB -0.197 18.539 19.000 -0.439 0.000 0.807 598 A HN 0.644 nan 8.150 nan 0.000 0.453 599 R N -0.512 119.751 120.500 -0.396 0.000 2.189 599 R HA -0.065 4.240 4.340 -0.057 0.000 0.223 599 R C 1.842 178.004 176.300 -0.230 0.000 1.092 599 R CA 1.312 57.257 56.100 -0.259 0.000 0.989 599 R CB -0.517 29.703 30.300 -0.134 0.000 0.876 599 R HN 0.614 nan 8.270 nan 0.000 0.457 600 V N -1.264 118.484 119.914 -0.276 0.000 3.461 600 V HA -0.047 4.039 4.120 -0.057 0.000 0.267 600 V C 0.654 176.726 176.094 -0.036 0.000 1.186 600 V CA 0.717 62.883 62.300 -0.223 0.000 1.154 600 V CB -0.671 30.762 31.823 -0.651 0.000 0.802 600 V HN 0.429 nan 8.190 nan 0.000 0.474 601 Y N -2.156 118.088 120.300 -0.093 0.000 2.742 601 Y HA 0.867 5.386 4.550 -0.051 0.000 0.248 601 Y C 1.625 177.520 175.900 -0.009 0.000 1.132 601 Y CA -0.260 57.828 58.100 -0.019 0.000 1.142 601 Y CB -0.380 38.075 38.460 -0.009 0.000 1.222 601 Y HN 0.036 nan 8.280 nan 0.000 0.575 602 A N 0.662 123.377 122.820 -0.175 0.000 2.014 602 A HA 0.044 4.330 4.320 -0.057 0.000 0.218 602 A C 0.728 178.296 177.584 -0.028 0.000 1.163 602 A CA 1.553 53.503 52.037 -0.144 0.000 0.652 602 A CB -0.312 18.592 19.000 -0.159 0.000 0.808 602 A HN 0.639 nan 8.150 nan 0.000 0.449 603 D N -3.877 116.530 120.400 0.011 0.000 2.615 603 D HA 0.289 4.894 4.640 -0.057 0.000 0.267 603 D C -2.837 173.497 176.300 0.056 0.000 1.236 603 D CA -1.370 52.648 54.000 0.030 0.000 0.839 603 D CB 0.614 41.424 40.800 0.017 0.000 1.380 603 D HN -0.193 nan 8.370 nan 0.000 0.433 604 P HA -0.111 nan 4.420 nan 0.000 0.216 604 P C 1.752 179.095 177.300 0.071 0.000 1.153 604 P CA 1.724 64.861 63.100 0.061 0.000 0.858 604 P CB 0.105 31.831 31.700 0.043 0.000 0.789 605 M N -1.329 118.307 119.600 0.061 0.000 2.132 605 M HA -0.102 4.343 4.480 -0.057 0.000 0.263 605 M C 2.208 178.559 176.300 0.086 0.000 1.065 605 M CA 1.949 57.289 55.300 0.068 0.000 1.122 605 M CB -0.943 31.690 32.600 0.055 0.000 1.365 605 M HN -0.100 nan 8.290 nan 0.000 0.411 606 A N 0.529 123.397 122.820 0.080 0.000 1.902 606 A HA -0.156 4.130 4.320 -0.057 0.000 0.217 606 A C 2.118 179.796 177.584 0.156 0.000 1.181 606 A CA 1.374 53.466 52.037 0.092 0.000 0.623 606 A CB -0.824 18.201 19.000 0.042 0.000 0.818 606 A HN 0.419 nan 8.150 nan 0.000 0.443 607 L N 0.182 121.503 121.223 0.162 0.000 2.046 607 L HA -0.155 4.151 4.340 -0.057 0.000 0.208 607 L C 2.327 179.325 176.870 0.213 0.000 1.077 607 L CA 2.671 57.646 54.840 0.225 0.000 0.747 607 L CB -0.596 41.577 42.059 0.190 0.000 0.896 607 L HN 0.501 nan 8.230 nan 0.000 0.432 608 K N -0.720 119.771 120.400 0.152 0.000 2.032 608 K HA -0.231 4.055 4.320 -0.057 0.000 0.209 608 K C 1.737 178.423 176.600 0.144 0.000 1.048 608 K CA 2.035 58.399 56.287 0.127 0.000 0.927 608 K CB -0.246 32.312 32.500 0.096 0.000 0.712 608 K HN 0.373 nan 8.250 nan 0.000 0.441 609 D N 0.019 120.515 120.400 0.161 0.000 2.117 609 D HA -0.164 4.441 4.640 -0.057 0.000 0.197 609 D C 1.667 178.114 176.300 0.245 0.000 0.987 609 D CA 0.935 55.042 54.000 0.178 0.000 0.829 609 D CB -0.318 40.578 40.800 0.161 0.000 0.961 609 D HN 0.223 nan 8.370 nan 0.000 0.460 610 F N 1.650 121.671 119.950 0.118 0.000 2.234 610 F HA -0.061 4.431 4.527 -0.058 0.000 0.299 610 F C 1.995 177.887 175.800 0.153 0.000 1.087 610 F CA 1.100 59.183 58.000 0.139 0.000 1.340 610 F CB 0.080 39.149 39.000 0.115 0.000 1.031 610 F HN -0.192 nan 8.300 nan 0.000 0.500 611 K N -0.027 120.422 120.400 0.081 0.000 2.097 611 K HA -0.157 4.128 4.320 -0.057 0.000 0.206 611 K C 2.022 178.612 176.600 -0.018 0.000 1.049 611 K CA 1.427 57.708 56.287 -0.010 0.000 0.933 611 K CB -0.204 32.339 32.500 0.073 0.000 0.717 611 K HN 0.159 nan 8.250 nan 0.000 0.442 612 E N 0.226 120.455 120.200 0.048 0.000 2.118 612 E HA -0.198 4.118 4.350 -0.057 0.000 0.195 612 E C 1.830 178.445 176.600 0.025 0.000 0.992 612 E CA 1.056 57.487 56.400 0.053 0.000 0.804 612 E CB -0.187 29.570 29.700 0.094 0.000 0.741 612 E HN 0.263 nan 8.360 nan 0.000 0.458 613 F N 1.346 121.220 119.950 -0.126 0.000 2.113 613 F HA -0.133 4.365 4.527 -0.048 0.000 0.297 613 F C 2.288 177.897 175.800 -0.318 0.000 1.103 613 F CA 1.588 59.477 58.000 -0.186 0.000 1.248 613 F CB -0.312 38.594 39.000 -0.157 0.000 0.999 613 F HN -0.027 nan 8.300 nan 0.000 0.475 614 A N -0.289 122.280 122.820 -0.418 0.000 1.972 614 A HA -0.179 4.106 4.320 -0.057 0.000 0.219 614 A C 2.185 179.677 177.584 -0.153 0.000 1.169 614 A CA 1.832 53.564 52.037 -0.509 0.000 0.635 614 A CB -1.351 17.268 19.000 -0.634 0.000 0.810 614 A HN 0.500 nan 8.150 nan 0.000 0.446 615 S N -1.465 114.181 115.700 -0.090 0.000 2.603 615 S HA 0.359 4.794 4.470 -0.057 0.000 0.220 615 S C 1.277 175.831 174.600 -0.076 0.000 0.967 615 S CA 0.877 59.070 58.200 -0.011 0.000 0.920 615 S CB -0.633 62.585 63.200 0.030 0.000 0.773 615 S HN 1.936 nan 8.310 nan 0.000 0.529 616 G N 1.799 110.482 108.800 -0.195 0.000 2.246 616 G HA2 -0.247 3.679 3.960 -0.057 0.000 0.273 616 G HA3 -0.247 3.679 3.960 -0.057 0.000 0.273 616 G C 0.675 175.503 174.900 -0.120 0.000 1.055 616 G CA 0.204 45.172 45.100 -0.219 0.000 0.851 616 G HN 0.471 nan 8.290 nan 0.000 0.500 617 R N -0.335 120.116 120.500 -0.081 0.000 2.334 617 R HA 0.143 4.449 4.340 -0.057 0.000 0.216 617 R C 1.342 177.656 176.300 0.023 0.000 0.905 617 R CA 1.288 57.379 56.100 -0.015 0.000 1.064 617 R CB 0.229 30.533 30.300 0.008 0.000 1.046 617 R HN 0.813 nan 8.270 nan 0.000 0.508 618 K N 0.000 120.415 120.400 0.025 0.000 2.780 618 K HA 0.000 4.286 4.320 -0.057 0.000 0.191 618 K CA 0.000 56.363 56.287 0.126 0.000 0.838 618 K CB 0.000 32.611 32.500 0.185 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543