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 3mtn_1_A DATA FIRST_RESID 210 DATA SEQUENCE GHVGLRNLGN TCFLNAVLQC LSSTRPLRDF CLRRDFRQEV PGGGRAQELT DATA SEQUENCE EAFADVIGAL WHPDSCEAVN PTRFRAVFQK YVPSFSGYSQ QDAQEFLKLL DATA SEQUENCE MERLHLEINR RXXXXXXXXX XXXXXXXXXX XXXXXXXXXL SDDDRANLMW DATA SEQUENCE KRYLEREDSK IVDLFVGQLK SCLKCQACGY RSTTFEVFCD LSLPIPKKGF DATA SEQUENCE AGGKVSLRDC FNLFTKEEEL ESENAPVCDR CRQKTRSTKK LTVQRFPRIL DATA SEQUENCE VLHLNRFSAX RGSIKKSSVG VDFPLQRLSL GDFASXXXXS PVYQLYALCN DATA SEQUENCE HSGSVHYGHY TALCRCQTGW HVYNDSRVSP VSENQVASSE GYVLFYQLM 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 210 G HA2 0.000 nan 3.960 nan 0.000 0.244 210 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 210 G C 0.000 174.581 174.900 -0.531 0.000 0.946 210 G CA 0.000 44.974 45.100 -0.210 0.000 0.502 211 H N -0.225 118.782 119.070 -0.105 0.000 2.129 211 H HA 0.319 4.874 4.556 -0.002 0.000 0.165 211 H C -0.281 175.029 175.328 -0.031 0.000 0.928 211 H CA 0.648 56.625 56.048 -0.118 0.000 0.904 211 H CB 1.269 30.963 29.762 -0.114 0.000 0.940 211 H HN 0.497 nan 8.280 nan 0.000 0.394 212 V N 0.818 120.868 119.914 0.227 0.000 2.925 212 V HA 0.686 4.805 4.120 -0.002 0.000 0.311 212 V C 0.035 176.265 176.094 0.226 0.000 1.104 212 V CA -0.157 62.240 62.300 0.161 0.000 0.954 212 V CB 1.977 33.852 31.823 0.087 0.000 1.022 212 V HN 0.476 nan 8.190 nan 0.000 0.427 213 G N 3.626 112.531 108.800 0.175 0.000 2.583 213 G HA2 0.728 4.687 3.960 -0.002 0.000 0.280 213 G HA3 0.728 4.687 3.960 -0.002 0.000 0.280 213 G C -1.316 173.646 174.900 0.103 0.000 1.376 213 G CA -0.701 44.519 45.100 0.200 0.000 1.043 213 G HN 0.656 nan 8.290 nan 0.000 0.538 214 L N 0.081 121.356 121.223 0.086 0.000 2.408 214 L HA 0.466 4.804 4.340 -0.002 0.000 0.268 214 L C 0.270 177.168 176.870 0.048 0.000 0.986 214 L CA -0.940 53.925 54.840 0.042 0.000 0.820 214 L CB 2.247 44.307 42.059 0.001 0.000 1.303 214 L HN 0.333 nan 8.230 nan 0.000 0.411 215 R N 1.660 122.185 120.500 0.041 0.000 2.623 215 R HA 0.049 4.388 4.340 -0.002 0.000 0.271 215 R C -0.303 176.025 176.300 0.046 0.000 1.043 215 R CA -0.011 56.117 56.100 0.047 0.000 1.083 215 R CB 0.415 30.744 30.300 0.047 0.000 0.974 215 R HN 0.590 nan 8.270 nan 0.000 0.436 216 N N 2.482 121.216 118.700 0.056 0.000 2.419 216 N HA 0.091 4.829 4.740 -0.002 0.000 0.264 216 N C 0.569 176.123 175.510 0.073 0.000 1.031 216 N CA -0.293 52.795 53.050 0.063 0.000 0.951 216 N CB 0.610 39.145 38.487 0.080 0.000 1.101 216 N HN 0.419 nan 8.380 nan 0.000 0.488 217 L N 2.961 124.240 121.223 0.093 0.000 2.653 217 L HA 0.373 4.712 4.340 -0.002 0.000 0.231 217 L C 0.652 177.661 176.870 0.231 0.000 1.153 217 L CA -0.238 54.691 54.840 0.148 0.000 0.933 217 L CB -0.087 42.069 42.059 0.161 0.000 1.175 217 L HN 0.815 nan 8.230 nan 0.000 0.473 218 G N 0.502 109.414 108.800 0.186 0.000 2.499 218 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.474 218 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.474 218 G C 0.014 175.096 174.900 0.303 0.000 1.044 218 G CA -0.720 44.510 45.100 0.215 0.000 1.316 218 G HN 0.202 nan 8.290 nan 0.000 0.617 219 N N -0.925 117.909 118.700 0.223 0.000 2.776 219 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 219 N C 1.276 177.000 175.510 0.357 0.000 1.112 219 N CA 2.218 55.436 53.050 0.280 0.000 0.733 219 N CB -1.309 37.349 38.487 0.286 0.000 1.097 219 N HN 1.621 nan 8.380 nan 0.000 0.558 220 T N -3.592 111.064 114.554 0.169 0.000 3.223 220 T HA 0.188 4.537 4.350 -0.002 0.000 0.259 220 T C 1.993 176.467 174.700 -0.375 0.000 1.015 220 T CA 0.277 62.272 62.100 -0.176 0.000 0.908 220 T CB -0.975 67.802 68.868 -0.153 0.000 1.054 220 T HN 0.420 nan 8.240 nan 0.000 0.567 221 C N 0.834 120.135 119.300 0.002 0.000 2.435 221 C HA 0.060 4.519 4.460 -0.002 0.000 0.279 221 C C 2.294 177.251 174.990 -0.056 0.000 1.321 221 C CA 0.145 59.192 59.018 0.050 0.000 1.752 221 C CB -2.228 25.683 27.740 0.285 0.000 1.959 221 C HN 0.695 nan 8.230 nan 0.000 0.500 222 F N 1.942 121.901 119.950 0.015 0.000 2.154 222 F HA -0.100 4.426 4.527 -0.002 0.000 0.301 222 F C 2.126 177.684 175.800 -0.404 0.000 1.087 222 F CA 1.538 59.367 58.000 -0.285 0.000 1.274 222 F CB -1.070 37.790 39.000 -0.234 0.000 1.009 222 F HN 0.261 nan 8.300 nan 0.000 0.485 223 L N 1.001 121.325 121.223 -1.499 0.000 1.988 223 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 223 L C 2.366 178.921 176.870 -0.525 0.000 1.071 223 L CA 1.727 55.777 54.840 -1.316 0.000 0.744 223 L CB -0.704 40.586 42.059 -1.282 0.000 0.893 223 L HN 0.083 nan 8.230 nan 0.000 0.433 224 N N 0.574 119.053 118.700 -0.369 0.000 2.036 224 N HA -0.233 4.506 4.740 -0.002 0.000 0.195 224 N C 1.822 177.266 175.510 -0.110 0.000 1.037 224 N CA 1.784 54.733 53.050 -0.167 0.000 0.855 224 N CB -0.892 37.546 38.487 -0.082 0.000 1.033 224 N HN 0.524 nan 8.380 nan 0.000 0.423 225 A N 1.174 123.946 122.820 -0.080 0.000 1.869 225 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 225 A C 2.621 180.195 177.584 -0.017 0.000 1.203 225 A CA 2.116 54.148 52.037 -0.008 0.000 0.638 225 A CB -1.130 17.904 19.000 0.056 0.000 0.831 225 A HN 0.125 nan 8.150 nan 0.000 0.450 226 V N -0.489 119.426 119.914 0.002 0.000 2.255 226 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 226 V C 2.523 178.653 176.094 0.060 0.000 1.051 226 V CA 2.090 64.455 62.300 0.109 0.000 1.018 226 V CB -0.841 31.172 31.823 0.316 0.000 0.641 226 V HN 0.515 nan 8.190 nan 0.000 0.445 227 L N -0.163 121.092 121.223 0.053 0.000 2.051 227 L HA -0.248 4.091 4.340 -0.002 0.000 0.214 227 L C 2.618 179.426 176.870 -0.103 0.000 1.076 227 L CA 1.934 56.773 54.840 -0.003 0.000 0.758 227 L CB -0.965 41.025 42.059 -0.115 0.000 0.890 227 L HN 0.384 nan 8.230 nan 0.000 0.433 228 Q N -1.542 118.157 119.800 -0.169 0.000 2.084 228 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 228 Q C 2.466 178.304 176.000 -0.271 0.000 0.978 228 Q CA 1.966 57.589 55.803 -0.299 0.000 0.844 228 Q CB -0.832 27.651 28.738 -0.426 0.000 0.898 228 Q HN 0.568 nan 8.270 nan 0.000 0.426 229 C N 0.661 119.795 119.300 -0.277 0.000 2.432 229 C HA -0.114 4.345 4.460 -0.002 0.000 0.277 229 C C 2.886 177.651 174.990 -0.376 0.000 1.249 229 C CA 0.450 59.173 59.018 -0.493 0.000 1.725 229 C CB -1.259 25.885 27.740 -0.994 0.000 2.028 229 C HN 0.431 nan 8.230 nan 0.000 0.477 230 L N 0.787 121.899 121.223 -0.184 0.000 2.046 230 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 230 L C 2.809 179.732 176.870 0.089 0.000 1.077 230 L CA 1.796 56.687 54.840 0.086 0.000 0.747 230 L CB -0.776 41.454 42.059 0.286 0.000 0.896 230 L HN 0.417 nan 8.230 nan 0.000 0.432 231 S N -0.813 114.872 115.700 -0.026 0.000 2.383 231 S HA -0.190 4.279 4.470 -0.002 0.000 0.229 231 S C 1.988 176.577 174.600 -0.017 0.000 1.030 231 S CA 1.817 59.980 58.200 -0.062 0.000 1.002 231 S CB -0.120 62.999 63.200 -0.135 0.000 0.829 231 S HN 0.363 nan 8.310 nan 0.000 0.467 232 S N 0.887 116.578 115.700 -0.016 0.000 2.603 232 S HA 0.126 4.595 4.470 -0.002 0.000 0.220 232 S C 0.206 174.834 174.600 0.047 0.000 0.967 232 S CA 0.168 58.394 58.200 0.043 0.000 0.920 232 S CB -0.099 63.148 63.200 0.078 0.000 0.773 232 S HN 0.584 nan 8.310 nan 0.000 0.529 233 T N 2.474 117.064 114.554 0.062 0.000 2.997 233 T HA 0.244 4.593 4.350 -0.002 0.000 0.311 233 T C 1.063 175.719 174.700 -0.074 0.000 1.079 233 T CA -0.313 61.765 62.100 -0.037 0.000 0.982 233 T CB 0.703 69.689 68.868 0.196 0.000 1.032 233 T HN 0.231 nan 8.240 nan 0.000 0.581 234 R N 2.982 123.379 120.500 -0.171 0.000 2.094 234 R HA -0.114 4.225 4.340 -0.002 0.000 0.239 234 R C -0.632 175.636 176.300 -0.053 0.000 1.137 234 R CA 1.769 57.811 56.100 -0.097 0.000 0.943 234 R CB -1.139 29.094 30.300 -0.113 0.000 0.850 234 R HN 0.431 nan 8.270 nan 0.000 0.433 235 P HA -0.181 nan 4.420 nan 0.000 0.215 235 P C 1.181 178.508 177.300 0.045 0.000 1.157 235 P CA 0.958 64.040 63.100 -0.029 0.000 0.868 235 P CB 0.001 31.650 31.700 -0.084 0.000 0.788 236 L N -0.286 120.970 121.223 0.056 0.000 2.056 236 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 236 L C 2.527 179.543 176.870 0.244 0.000 1.078 236 L CA 1.781 56.730 54.840 0.182 0.000 0.749 236 L CB -1.038 41.172 42.059 0.253 0.000 0.901 236 L HN -0.208 nan 8.230 nan 0.000 0.433 237 R N -0.583 119.987 120.500 0.117 0.000 2.062 237 R HA -0.168 4.170 4.340 -0.002 0.000 0.231 237 R C 1.883 178.166 176.300 -0.028 0.000 1.136 237 R CA 1.944 58.059 56.100 0.025 0.000 0.948 237 R CB -0.425 29.857 30.300 -0.029 0.000 0.845 237 R HN 0.361 nan 8.270 nan 0.000 0.430 238 D N 0.286 120.666 120.400 -0.035 0.000 2.104 238 D HA -0.199 4.439 4.640 -0.002 0.000 0.194 238 D C 1.593 177.894 176.300 0.001 0.000 0.994 238 D CA 1.240 55.188 54.000 -0.085 0.000 0.830 238 D CB -0.538 40.229 40.800 -0.055 0.000 0.959 238 D HN 0.180 nan 8.370 nan 0.000 0.452 239 F N 1.202 121.135 119.950 -0.028 0.000 2.085 239 F HA -0.353 4.173 4.527 -0.002 0.000 0.299 239 F C 2.258 178.112 175.800 0.090 0.000 1.096 239 F CA 1.375 59.398 58.000 0.038 0.000 1.227 239 F CB -0.349 38.709 39.000 0.097 0.000 0.983 239 F HN 0.051 nan 8.300 nan 0.000 0.482 240 C N -0.119 119.274 119.300 0.155 0.000 2.518 240 C HA -0.052 4.407 4.460 -0.002 0.000 0.279 240 C C 2.760 177.735 174.990 -0.026 0.000 1.279 240 C CA 0.600 59.704 59.018 0.143 0.000 1.703 240 C CB -1.352 26.478 27.740 0.149 0.000 2.072 240 C HN 0.488 nan 8.230 nan 0.000 0.487 241 L N 0.681 121.815 121.223 -0.148 0.000 2.051 241 L HA -0.254 4.084 4.340 -0.002 0.000 0.214 241 L C 2.718 179.445 176.870 -0.239 0.000 1.076 241 L CA 1.748 56.435 54.840 -0.255 0.000 0.758 241 L CB -0.668 41.101 42.059 -0.483 0.000 0.890 241 L HN 0.406 nan 8.230 nan 0.000 0.433 242 R N -0.330 120.025 120.500 -0.242 0.000 2.280 242 R HA 0.008 4.346 4.340 -0.002 0.000 0.207 242 R C 0.209 176.307 176.300 -0.336 0.000 1.043 242 R CA -0.055 55.892 56.100 -0.255 0.000 1.006 242 R CB 0.047 30.214 30.300 -0.222 0.000 0.885 242 R HN 0.193 nan 8.270 nan 0.000 0.467 243 R N 0.853 121.110 120.500 -0.405 0.000 3.516 243 R HA -0.190 4.149 4.340 -0.002 0.000 0.271 243 R C -0.451 175.280 176.300 -0.947 0.000 1.098 243 R CA 0.771 56.419 56.100 -0.752 0.000 0.732 243 R CB -2.185 27.784 30.300 -0.553 0.000 1.152 243 R HN 0.361 nan 8.270 nan 0.000 0.455 244 D N 0.119 119.996 120.400 -0.871 0.000 2.178 244 D HA -0.115 4.524 4.640 -0.002 0.000 0.202 244 D C 1.783 177.701 176.300 -0.636 0.000 0.974 244 D CA 1.426 55.004 54.000 -0.703 0.000 0.841 244 D CB -0.289 40.132 40.800 -0.632 0.000 0.953 244 D HN 0.524 nan 8.370 nan 0.000 0.478 245 F N 1.223 120.797 119.950 -0.626 0.000 2.236 245 F HA -0.079 4.447 4.527 -0.002 0.000 0.302 245 F C 2.020 177.778 175.800 -0.069 0.000 1.073 245 F CA 0.674 58.576 58.000 -0.164 0.000 1.336 245 F CB -0.876 38.113 39.000 -0.018 0.000 1.040 245 F HN -0.182 nan 8.300 nan 0.000 0.507 246 R N 0.242 120.460 120.500 -0.471 0.000 2.115 246 R HA -0.078 4.261 4.340 -0.002 0.000 0.230 246 R C 1.941 178.172 176.300 -0.115 0.000 1.111 246 R CA 1.262 57.229 56.100 -0.222 0.000 0.976 246 R CB -0.470 29.625 30.300 -0.341 0.000 0.870 246 R HN 0.379 nan 8.270 nan 0.000 0.445 247 Q N 0.171 119.888 119.800 -0.137 0.000 2.408 247 Q HA -0.007 4.332 4.340 -0.002 0.000 0.205 247 Q C 1.504 177.493 176.000 -0.018 0.000 0.919 247 Q CA 0.605 56.363 55.803 -0.076 0.000 0.932 247 Q CB 0.534 29.217 28.738 -0.093 0.000 1.058 247 Q HN 0.402 nan 8.270 nan 0.000 0.517 248 E N 0.476 120.691 120.200 0.024 0.000 2.107 248 E HA -0.025 4.323 4.350 -0.002 0.000 0.191 248 E C 0.618 177.236 176.600 0.029 0.000 0.982 248 E CA 0.306 56.742 56.400 0.060 0.000 0.809 248 E CB 0.133 29.918 29.700 0.141 0.000 0.756 248 E HN 0.049 nan 8.360 nan 0.000 0.459 249 V N 4.971 124.901 119.914 0.026 0.000 2.555 249 V HA 0.076 4.195 4.120 -0.002 0.000 0.286 249 V C -1.564 174.526 176.094 -0.006 0.000 1.044 249 V CA -1.183 61.121 62.300 0.006 0.000 1.026 249 V CB 0.687 32.520 31.823 0.016 0.000 0.981 249 V HN 0.109 nan 8.190 nan 0.000 0.480 250 P HA 0.156 nan 4.420 nan 0.000 0.280 250 P C 0.491 177.783 177.300 -0.014 0.000 1.278 250 P CA -0.098 62.992 63.100 -0.016 0.000 0.787 250 P CB 0.337 32.025 31.700 -0.020 0.000 1.163 251 G N -1.841 106.950 108.800 -0.014 0.000 2.527 251 G HA2 0.280 4.238 3.960 -0.002 0.000 0.279 251 G HA3 0.280 4.238 3.960 -0.002 0.000 0.279 251 G C 0.968 175.861 174.900 -0.011 0.000 1.374 251 G CA 0.297 45.389 45.100 -0.013 0.000 1.053 251 G HN 0.856 nan 8.290 nan 0.000 0.539 252 G N -2.181 106.613 108.800 -0.010 0.000 2.270 252 G HA2 0.231 4.189 3.960 -0.002 0.000 0.268 252 G HA3 0.231 4.189 3.960 -0.002 0.000 0.268 252 G C 1.396 176.293 174.900 -0.005 0.000 0.982 252 G CA 1.118 46.213 45.100 -0.008 0.000 0.628 252 G HN 2.753 nan 8.290 nan 0.000 0.544 253 G N -1.144 107.653 108.800 -0.005 0.000 2.892 253 G HA2 0.078 4.037 3.960 -0.002 0.000 0.686 253 G HA3 0.078 4.037 3.960 -0.002 0.000 0.686 253 G C -0.374 174.529 174.900 0.004 0.000 1.244 253 G CA 0.755 45.855 45.100 0.001 0.000 0.947 253 G HN 1.096 nan 8.290 nan 0.000 0.584 254 R N 1.203 121.710 120.500 0.012 0.000 2.787 254 R HA 0.759 5.098 4.340 -0.002 0.000 0.271 254 R C 0.475 176.790 176.300 0.026 0.000 0.993 254 R CA -0.229 55.879 56.100 0.013 0.000 0.993 254 R CB 1.416 31.722 30.300 0.010 0.000 1.155 254 R HN 1.412 nan 8.270 nan 0.000 0.486 255 A N 2.533 125.363 122.820 0.018 0.000 2.269 255 A HA 0.224 4.542 4.320 -0.002 0.000 0.302 255 A C -0.507 177.082 177.584 0.008 0.000 1.266 255 A CA -0.272 51.782 52.037 0.029 0.000 0.894 255 A CB 0.560 19.582 19.000 0.037 0.000 1.147 255 A HN 0.800 nan 8.150 nan 0.000 0.537 256 Q N 1.976 121.798 119.800 0.037 0.000 2.324 256 Q HA 0.104 4.443 4.340 -0.002 0.000 0.373 256 Q C 0.611 176.615 176.000 0.006 0.000 0.909 256 Q CA -0.264 55.541 55.803 0.003 0.000 1.135 256 Q CB 0.625 29.411 28.738 0.080 0.000 1.313 256 Q HN 0.933 nan 8.270 nan 0.000 0.417 257 E N 0.592 120.809 120.200 0.030 0.000 2.068 257 E HA -0.262 4.087 4.350 -0.002 0.000 0.207 257 E C 1.508 178.170 176.600 0.103 0.000 1.032 257 E CA 1.452 57.917 56.400 0.109 0.000 0.839 257 E CB 0.170 30.023 29.700 0.255 0.000 0.758 257 E HN 0.343 nan 8.360 nan 0.000 0.457 258 L N 0.474 121.705 121.223 0.014 0.000 2.156 258 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 258 L C 2.258 179.191 176.870 0.105 0.000 1.095 258 L CA 1.655 56.541 54.840 0.076 0.000 0.770 258 L CB -0.357 41.675 42.059 -0.045 0.000 0.914 258 L HN 0.054 nan 8.230 nan 0.000 0.439 259 T N -0.889 113.621 114.554 -0.072 0.000 2.812 259 T HA -0.094 4.255 4.350 -0.002 0.000 0.264 259 T C 1.689 176.256 174.700 -0.222 0.000 1.042 259 T CA 1.129 63.084 62.100 -0.242 0.000 1.140 259 T CB -0.144 68.363 68.868 -0.601 0.000 0.870 259 T HN 0.315 nan 8.240 nan 0.000 0.445 260 E N 1.660 121.820 120.200 -0.067 0.000 2.038 260 E HA -0.109 4.239 4.350 -0.002 0.000 0.195 260 E C 2.659 179.347 176.600 0.146 0.000 1.000 260 E CA 1.363 57.837 56.400 0.122 0.000 0.803 260 E CB -0.651 29.150 29.700 0.168 0.000 0.750 260 E HN 0.502 nan 8.360 nan 0.000 0.448 261 A N 1.200 124.136 122.820 0.194 0.000 1.883 261 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 261 A C 2.127 179.895 177.584 0.307 0.000 1.186 261 A CA 1.597 53.799 52.037 0.275 0.000 0.624 261 A CB -0.947 18.266 19.000 0.355 0.000 0.822 261 A HN 0.287 nan 8.150 nan 0.000 0.444 262 F N 1.139 121.219 119.950 0.217 0.000 2.065 262 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 262 F C 2.488 178.245 175.800 -0.072 0.000 1.112 262 F CA 1.524 59.532 58.000 0.014 0.000 1.212 262 F CB -0.608 38.423 39.000 0.052 0.000 0.975 262 F HN 0.235 nan 8.300 nan 0.000 0.476 263 A N -0.452 122.305 122.820 -0.106 0.000 2.015 263 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 263 A C 1.835 179.348 177.584 -0.118 0.000 1.163 263 A CA 1.833 53.787 52.037 -0.138 0.000 0.646 263 A CB -0.934 18.145 19.000 0.132 0.000 0.806 263 A HN 0.468 nan 8.150 nan 0.000 0.448 264 D N -0.406 119.967 120.400 -0.045 0.000 2.144 264 D HA -0.072 4.566 4.640 -0.002 0.000 0.200 264 D C 2.071 178.329 176.300 -0.069 0.000 0.978 264 D CA 1.438 55.429 54.000 -0.015 0.000 0.833 264 D CB -0.141 40.689 40.800 0.050 0.000 0.961 264 D HN 0.269 nan 8.370 nan 0.000 0.470 265 V N 1.043 120.867 119.914 -0.151 0.000 2.283 265 V HA -0.163 3.956 4.120 -0.002 0.000 0.243 265 V C 2.394 178.344 176.094 -0.240 0.000 1.039 265 V CA 0.750 62.933 62.300 -0.194 0.000 1.016 265 V CB -0.401 31.241 31.823 -0.301 0.000 0.650 265 V HN 0.135 nan 8.190 nan 0.000 0.449 266 I N 1.916 122.240 120.570 -0.410 0.000 2.236 266 I HA -0.236 3.933 4.170 -0.002 0.000 0.249 266 I C 2.605 178.637 176.117 -0.142 0.000 1.102 266 I CA 2.154 63.245 61.300 -0.350 0.000 1.365 266 I CB -2.021 35.655 38.000 -0.541 0.000 1.051 266 I HN 0.417 nan 8.210 nan 0.000 0.420 267 G N 0.590 109.320 108.800 -0.116 0.000 2.421 267 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 267 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 267 G C 1.818 176.769 174.900 0.085 0.000 1.171 267 G CA 0.981 46.076 45.100 -0.009 0.000 0.775 267 G HN 0.508 nan 8.290 nan 0.000 0.543 268 A N 0.115 122.950 122.820 0.026 0.000 2.070 268 A HA 0.167 4.486 4.320 -0.002 0.000 0.220 268 A C 2.221 179.836 177.584 0.052 0.000 1.159 268 A CA 0.904 52.964 52.037 0.038 0.000 0.656 268 A CB -0.245 18.759 19.000 0.007 0.000 0.800 268 A HN 0.377 nan 8.150 nan 0.000 0.453 269 L N -2.608 118.646 121.223 0.052 0.000 2.592 269 L HA 0.022 4.361 4.340 -0.002 0.000 0.227 269 L C 1.967 178.927 176.870 0.150 0.000 1.127 269 L CA -0.027 54.849 54.840 0.061 0.000 0.884 269 L CB -0.088 41.966 42.059 -0.010 0.000 1.065 269 L HN 0.790 nan 8.230 nan 0.000 0.457 270 W N 0.112 121.415 121.300 0.006 0.000 2.587 270 W HA -0.005 4.653 4.660 -0.002 0.000 0.307 270 W C 0.808 177.474 176.519 0.245 0.000 1.138 270 W CA 1.025 58.410 57.345 0.066 0.000 1.450 270 W CB 0.218 29.663 29.460 -0.025 0.000 1.149 270 W HN -0.010 nan 8.180 nan 0.000 0.512 271 H N 0.859 119.578 119.070 -0.584 0.000 2.317 271 H HA 0.363 4.917 4.556 -0.002 0.000 0.231 271 H C -2.306 172.758 175.328 -0.439 0.000 1.442 271 H CA -2.476 53.063 56.048 -0.849 0.000 1.336 271 H CB -0.441 28.475 29.762 -1.409 0.000 1.533 271 H HN -0.078 nan 8.280 nan 0.000 0.522 272 P HA 0.150 nan 4.420 nan 0.000 0.279 272 P C 0.320 177.456 177.300 -0.273 0.000 1.239 272 P CA -0.372 62.612 63.100 -0.194 0.000 0.789 272 P CB 1.874 33.497 31.700 -0.129 0.000 0.933 273 D N -0.569 119.726 120.400 -0.174 0.000 2.423 273 D HA -0.024 4.615 4.640 -0.002 0.000 0.212 273 D C 0.553 176.785 176.300 -0.113 0.000 1.060 273 D CA 0.257 54.159 54.000 -0.164 0.000 0.872 273 D CB -0.417 40.313 40.800 -0.117 0.000 1.012 273 D HN 0.378 nan 8.370 nan 0.000 0.503 274 S N -1.023 114.629 115.700 -0.080 0.000 2.693 274 S HA 0.340 4.809 4.470 -0.002 0.000 0.276 274 S C 0.934 175.509 174.600 -0.042 0.000 1.192 274 S CA -0.628 57.542 58.200 -0.049 0.000 0.994 274 S CB 1.565 64.748 63.200 -0.028 0.000 1.012 274 S HN 0.221 nan 8.310 nan 0.000 0.550 275 C N 0.867 120.156 119.300 -0.019 0.000 2.696 275 C HA 0.295 4.754 4.460 -0.002 0.000 0.264 275 C C 0.865 175.861 174.990 0.010 0.000 1.288 275 C CA -0.269 58.749 59.018 -0.001 0.000 1.717 275 C CB -1.435 26.308 27.740 0.005 0.000 1.893 275 C HN 0.768 nan 8.230 nan 0.000 0.577 276 E N 1.975 122.178 120.200 0.006 0.000 2.493 276 E HA 0.185 4.533 4.350 -0.002 0.000 0.255 276 E C 0.418 177.032 176.600 0.023 0.000 0.999 276 E CA 0.166 56.574 56.400 0.014 0.000 0.934 276 E CB 0.627 30.333 29.700 0.011 0.000 0.940 276 E HN 0.521 nan 8.360 nan 0.000 0.473 277 A N 3.555 126.394 122.820 0.031 0.000 2.483 277 A HA 0.108 4.427 4.320 -0.002 0.000 0.238 277 A C 0.341 177.946 177.584 0.034 0.000 1.070 277 A CA -0.386 51.676 52.037 0.041 0.000 0.770 277 A CB 0.459 19.487 19.000 0.047 0.000 1.008 277 A HN 0.412 nan 8.150 nan 0.000 0.497 278 V N 2.609 122.543 119.914 0.033 0.000 2.732 278 V HA 0.126 4.245 4.120 -0.002 0.000 0.297 278 V C 0.548 176.659 176.094 0.029 0.000 1.060 278 V CA -0.456 61.858 62.300 0.024 0.000 1.038 278 V CB 1.246 33.074 31.823 0.008 0.000 1.003 278 V HN 0.908 nan 8.190 nan 0.000 0.481 279 N N 5.611 124.332 118.700 0.035 0.000 2.501 279 N HA 0.369 5.108 4.740 -0.002 0.000 0.245 279 N C -1.942 173.608 175.510 0.066 0.000 0.974 279 N CA -1.780 51.300 53.050 0.049 0.000 0.941 279 N CB 1.869 40.387 38.487 0.052 0.000 1.122 279 N HN 0.388 nan 8.380 nan 0.000 0.507 280 P HA 0.156 nan 4.420 nan 0.000 0.254 280 P C 0.737 178.149 177.300 0.186 0.000 1.494 280 P CA -0.081 63.104 63.100 0.143 0.000 0.961 280 P CB 0.291 32.076 31.700 0.141 0.000 1.493 281 T N 0.889 115.522 114.554 0.132 0.000 2.620 281 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 281 T C 1.926 176.704 174.700 0.130 0.000 1.044 281 T CA 2.063 64.236 62.100 0.122 0.000 1.161 281 T CB -0.294 68.634 68.868 0.099 0.000 0.862 281 T HN 0.163 nan 8.240 nan 0.000 0.438 282 R N 0.399 120.982 120.500 0.139 0.000 2.080 282 R HA -0.068 4.271 4.340 -0.002 0.000 0.236 282 R C 2.076 178.483 176.300 0.178 0.000 1.137 282 R CA 1.679 57.862 56.100 0.138 0.000 0.943 282 R CB -1.035 29.345 30.300 0.134 0.000 0.846 282 R HN 0.454 nan 8.270 nan 0.000 0.431 283 F N 1.244 121.260 119.950 0.109 0.000 2.095 283 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 283 F C 2.385 178.308 175.800 0.205 0.000 1.104 283 F CA 2.175 60.267 58.000 0.153 0.000 1.232 283 F CB -0.427 38.652 39.000 0.132 0.000 0.987 283 F HN 0.024 nan 8.300 nan 0.000 0.475 284 R N 0.493 121.012 120.500 0.030 0.000 2.083 284 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 284 R C 2.387 178.704 176.300 0.028 0.000 1.137 284 R CA 1.524 57.613 56.100 -0.020 0.000 0.951 284 R CB -0.807 29.545 30.300 0.086 0.000 0.851 284 R HN 0.416 nan 8.270 nan 0.000 0.434 285 A N 0.337 123.181 122.820 0.041 0.000 1.883 285 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 285 A C 2.308 179.892 177.584 0.001 0.000 1.186 285 A CA 1.841 53.895 52.037 0.029 0.000 0.624 285 A CB -0.693 18.329 19.000 0.037 0.000 0.822 285 A HN 0.247 nan 8.150 nan 0.000 0.444 286 V N -1.137 118.784 119.914 0.011 0.000 2.343 286 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 286 V C 2.292 178.413 176.094 0.045 0.000 1.051 286 V CA 2.096 64.416 62.300 0.032 0.000 1.036 286 V CB -1.069 30.827 31.823 0.120 0.000 0.654 286 V HN 0.623 nan 8.190 nan 0.000 0.451 287 F N 1.953 121.776 119.950 -0.211 0.000 2.091 287 F HA -0.286 4.240 4.527 -0.002 0.000 0.299 287 F C 2.635 178.394 175.800 -0.067 0.000 1.103 287 F CA 2.390 60.265 58.000 -0.208 0.000 1.228 287 F CB -0.323 38.412 39.000 -0.442 0.000 0.984 287 F HN 0.337 nan 8.300 nan 0.000 0.477 288 Q N 0.370 120.151 119.800 -0.031 0.000 2.432 288 Q HA -0.133 4.206 4.340 -0.002 0.000 0.205 288 Q C 2.069 177.972 176.000 -0.162 0.000 0.945 288 Q CA 0.980 56.731 55.803 -0.086 0.000 0.924 288 Q CB -0.547 28.261 28.738 0.118 0.000 1.016 288 Q HN 0.534 nan 8.270 nan 0.000 0.503 289 K N 0.512 120.788 120.400 -0.206 0.000 2.097 289 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 289 K C 0.699 177.029 176.600 -0.450 0.000 1.049 289 K CA 1.324 57.407 56.287 -0.340 0.000 0.933 289 K CB 0.009 32.239 32.500 -0.451 0.000 0.717 289 K HN 0.294 nan 8.250 nan 0.000 0.442 290 Y N -0.468 119.688 120.300 -0.240 0.000 2.478 290 Y HA 0.152 4.701 4.550 -0.002 0.000 0.261 290 Y C 0.159 175.851 175.900 -0.347 0.000 1.127 290 Y CA -0.212 57.734 58.100 -0.258 0.000 1.288 290 Y CB 1.235 39.544 38.460 -0.251 0.000 1.084 290 Y HN -0.223 nan 8.280 nan 0.000 0.530 291 V N 1.173 120.868 119.914 -0.367 0.000 2.384 291 V HA 0.208 4.327 4.120 -0.002 0.000 0.257 291 V C -2.153 173.819 176.094 -0.203 0.000 0.969 291 V CA -1.258 60.788 62.300 -0.423 0.000 0.910 291 V CB 1.060 32.290 31.823 -0.988 0.000 1.150 291 V HN -0.027 nan 8.190 nan 0.000 0.481 292 P HA -0.133 nan 4.420 nan 0.000 0.221 292 P C 1.800 179.139 177.300 0.065 0.000 1.145 292 P CA 1.482 64.569 63.100 -0.022 0.000 0.795 292 P CB 0.192 31.870 31.700 -0.035 0.000 0.775 293 S N -2.271 113.500 115.700 0.118 0.000 2.595 293 S HA -0.051 4.418 4.470 -0.002 0.000 0.235 293 S C 0.992 175.788 174.600 0.327 0.000 0.974 293 S CA 0.604 58.917 58.200 0.189 0.000 0.942 293 S CB -1.201 62.117 63.200 0.196 0.000 0.766 293 S HN -0.017 nan 8.310 nan 0.000 0.536 294 F N 2.686 122.674 119.950 0.064 0.000 2.668 294 F HA 0.390 4.915 4.527 -0.002 0.000 0.301 294 F C 0.998 176.866 175.800 0.113 0.000 1.106 294 F CA -1.315 56.781 58.000 0.160 0.000 1.289 294 F CB -0.020 39.242 39.000 0.437 0.000 1.006 294 F HN 0.176 nan 8.300 nan 0.000 0.535 295 S N -0.053 115.746 115.700 0.166 0.000 2.572 295 S HA 0.613 5.082 4.470 -0.002 0.000 0.279 295 S C 0.659 175.253 174.600 -0.011 0.000 1.341 295 S CA 0.145 58.376 58.200 0.052 0.000 1.043 295 S CB 0.998 64.209 63.200 0.018 0.000 0.887 295 S HN 0.769 nan 8.310 nan 0.000 0.516 296 G N 1.147 109.877 108.800 -0.116 0.000 2.566 296 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.599 296 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.599 296 G C -0.868 173.873 174.900 -0.266 0.000 1.292 296 G CA -0.449 44.555 45.100 -0.160 0.000 0.922 296 G HN 0.867 nan 8.290 nan 0.000 0.514 297 Y N 1.284 121.635 120.300 0.085 0.000 2.736 297 Y HA 0.532 5.081 4.550 -0.002 0.000 0.293 297 Y C 1.419 177.373 175.900 0.090 0.000 1.062 297 Y CA 0.025 58.188 58.100 0.104 0.000 1.247 297 Y CB 0.456 38.967 38.460 0.084 0.000 1.200 297 Y HN 0.796 nan 8.280 nan 0.000 0.552 298 S N -0.847 114.938 115.700 0.142 0.000 2.616 298 S HA 0.356 4.825 4.470 -0.002 0.000 0.277 298 S C -0.156 174.471 174.600 0.045 0.000 1.234 298 S CA -0.981 57.267 58.200 0.080 0.000 1.028 298 S CB 1.247 64.450 63.200 0.004 0.000 0.988 298 S HN 0.397 nan 8.310 nan 0.000 0.522 299 Q N 0.863 120.700 119.800 0.061 0.000 2.432 299 Q HA 0.310 4.649 4.340 -0.002 0.000 0.264 299 Q C -0.508 175.373 176.000 -0.199 0.000 1.035 299 Q CA 0.233 56.064 55.803 0.046 0.000 0.908 299 Q CB 0.369 29.192 28.738 0.141 0.000 1.280 299 Q HN 0.677 nan 8.270 nan 0.000 0.455 300 Q N 0.532 120.097 119.800 -0.393 0.000 2.391 300 Q HA 0.143 4.482 4.340 -0.002 0.000 0.279 300 Q C -1.803 173.979 176.000 -0.363 0.000 1.028 300 Q CA -0.500 54.862 55.803 -0.735 0.000 0.836 300 Q CB 1.825 29.510 28.738 -1.754 0.000 1.414 300 Q HN 0.582 nan 8.270 nan 0.000 0.397 301 D N 1.305 121.629 120.400 -0.127 0.000 2.350 301 D HA 0.250 4.889 4.640 -0.002 0.000 0.249 301 D C 0.036 176.444 176.300 0.179 0.000 1.119 301 D CA 0.530 54.631 54.000 0.169 0.000 0.886 301 D CB 1.745 42.678 40.800 0.222 0.000 1.195 301 D HN 0.697 nan 8.370 nan 0.000 0.437 302 A N 3.719 126.608 122.820 0.115 0.000 1.929 302 A HA -0.220 4.098 4.320 -0.002 0.000 0.216 302 A C 1.968 179.666 177.584 0.190 0.000 1.176 302 A CA 1.636 53.688 52.037 0.024 0.000 0.628 302 A CB -0.398 18.310 19.000 -0.485 0.000 0.816 302 A HN 0.680 nan 8.150 nan 0.000 0.444 303 Q N 0.334 120.202 119.800 0.113 0.000 2.245 303 Q HA -0.070 4.269 4.340 -0.002 0.000 0.201 303 Q C 1.651 177.631 176.000 -0.033 0.000 0.955 303 Q CA 1.919 57.661 55.803 -0.102 0.000 0.870 303 Q CB -0.437 27.959 28.738 -0.569 0.000 0.945 303 Q HN 0.719 nan 8.270 nan 0.000 0.461 304 E N -0.281 119.981 120.200 0.103 0.000 2.031 304 E HA -0.207 4.141 4.350 -0.002 0.000 0.193 304 E C 1.581 178.311 176.600 0.217 0.000 0.994 304 E CA 1.256 57.760 56.400 0.172 0.000 0.800 304 E CB -0.324 29.546 29.700 0.282 0.000 0.752 304 E HN 0.504 nan 8.360 nan 0.000 0.447 305 F N 1.091 121.172 119.950 0.219 0.000 2.161 305 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 305 F C 1.977 177.780 175.800 0.005 0.000 1.089 305 F CA 1.336 59.407 58.000 0.118 0.000 1.282 305 F CB -0.284 38.936 39.000 0.367 0.000 1.010 305 F HN 0.160 nan 8.300 nan 0.000 0.485 306 L N 1.060 122.274 121.223 -0.014 0.000 2.017 306 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 306 L C 2.471 179.186 176.870 -0.259 0.000 1.073 306 L CA 2.242 56.978 54.840 -0.172 0.000 0.745 306 L CB -1.060 40.988 42.059 -0.019 0.000 0.894 306 L HN 0.208 nan 8.230 nan 0.000 0.432 307 K N -1.147 119.149 120.400 -0.173 0.000 2.097 307 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 307 K C 1.949 178.440 176.600 -0.181 0.000 1.049 307 K CA 1.387 57.572 56.287 -0.170 0.000 0.933 307 K CB -0.108 32.326 32.500 -0.110 0.000 0.717 307 K HN 0.245 nan 8.250 nan 0.000 0.442 308 L N 0.839 121.954 121.223 -0.180 0.000 2.217 308 L HA -0.061 4.278 4.340 -0.002 0.000 0.211 308 L C 1.985 178.733 176.870 -0.203 0.000 1.107 308 L CA 1.029 55.760 54.840 -0.182 0.000 0.783 308 L CB -0.640 41.303 42.059 -0.192 0.000 0.919 308 L HN 0.268 nan 8.230 nan 0.000 0.442 309 L N -1.283 119.758 121.223 -0.302 0.000 2.068 309 L HA -0.082 4.257 4.340 -0.002 0.000 0.204 309 L C 2.372 179.062 176.870 -0.301 0.000 1.076 309 L CA 1.497 56.154 54.840 -0.304 0.000 0.753 309 L CB -0.357 41.321 42.059 -0.634 0.000 0.910 309 L HN 0.154 nan 8.230 nan 0.000 0.439 310 M N -0.449 118.948 119.600 -0.338 0.000 2.106 310 M HA -0.270 4.208 4.480 -0.002 0.000 0.259 310 M C 2.255 178.438 176.300 -0.196 0.000 1.068 310 M CA 2.211 57.320 55.300 -0.317 0.000 1.100 310 M CB -0.532 31.833 32.600 -0.391 0.000 1.351 310 M HN 0.466 nan 8.290 nan 0.000 0.404 311 E N 0.077 120.171 120.200 -0.175 0.000 2.077 311 E HA -0.229 4.119 4.350 -0.002 0.000 0.193 311 E C 2.227 178.772 176.600 -0.092 0.000 0.989 311 E CA 1.004 57.334 56.400 -0.116 0.000 0.800 311 E CB 0.072 29.700 29.700 -0.120 0.000 0.746 311 E HN 0.198 nan 8.360 nan 0.000 0.452 312 R N 0.385 120.796 120.500 -0.148 0.000 2.090 312 R HA -0.068 4.271 4.340 -0.002 0.000 0.228 312 R C 2.307 178.499 176.300 -0.180 0.000 1.110 312 R CA 0.525 56.515 56.100 -0.184 0.000 0.973 312 R CB -0.688 29.471 30.300 -0.234 0.000 0.869 312 R HN 0.241 nan 8.270 nan 0.000 0.440 313 L N -0.024 121.096 121.223 -0.172 0.000 2.012 313 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 313 L C 2.348 179.165 176.870 -0.089 0.000 1.073 313 L CA 2.027 56.765 54.840 -0.169 0.000 0.748 313 L CB -1.252 40.664 42.059 -0.238 0.000 0.891 313 L HN 0.307 nan 8.230 nan 0.000 0.431 314 H N -1.102 117.888 119.070 -0.134 0.000 2.290 314 H HA -0.221 4.334 4.556 -0.002 0.000 0.298 314 H C 2.239 177.511 175.328 -0.092 0.000 1.087 314 H CA 2.134 58.127 56.048 -0.092 0.000 1.291 314 H CB -0.274 29.436 29.762 -0.087 0.000 1.369 314 H HN 0.175 nan 8.280 nan 0.000 0.492 315 L N 0.612 121.795 121.223 -0.066 0.000 2.021 315 L HA -0.236 4.102 4.340 -0.002 0.000 0.215 315 L C 2.191 178.958 176.870 -0.173 0.000 1.074 315 L CA 2.251 57.016 54.840 -0.126 0.000 0.760 315 L CB -0.334 41.660 42.059 -0.107 0.000 0.889 315 L HN 0.475 nan 8.230 nan 0.000 0.433 316 E N -0.907 119.194 120.200 -0.165 0.000 2.285 316 E HA -0.088 4.260 4.350 -0.002 0.000 0.194 316 E C 1.627 178.178 176.600 -0.082 0.000 0.997 316 E CA 1.253 57.572 56.400 -0.135 0.000 0.845 316 E CB 0.076 29.678 29.700 -0.162 0.000 0.782 316 E HN 0.740 nan 8.360 nan 0.000 0.491 317 I N -2.304 118.207 120.570 -0.099 0.000 4.050 317 I HA 0.247 4.416 4.170 -0.002 0.000 0.327 317 I C 0.192 176.249 176.117 -0.100 0.000 1.473 317 I CA -0.675 60.619 61.300 -0.010 0.000 1.124 317 I CB 0.307 38.382 38.000 0.125 0.000 1.129 317 I HN -0.232 nan 8.210 nan 0.000 0.428 318 N N 2.835 121.374 118.700 -0.268 0.000 2.440 318 N HA 0.033 4.772 4.740 -0.002 0.000 0.265 318 N C 0.877 176.291 175.510 -0.160 0.000 1.239 318 N CA 0.467 53.308 53.050 -0.349 0.000 0.909 318 N CB 0.825 39.037 38.487 -0.459 0.000 1.066 318 N HN 0.385 nan 8.380 nan 0.000 0.474 319 R N 2.213 122.646 120.500 -0.113 0.000 2.148 319 R HA 0.048 4.387 4.340 -0.002 0.000 0.223 319 R C 0.825 177.082 176.300 -0.072 0.000 1.088 319 R CA 0.966 57.029 56.100 -0.061 0.000 0.985 319 R CB 0.222 30.502 30.300 -0.035 0.000 0.880 319 R HN 0.483 nan 8.270 nan 0.000 0.451 350 S N 1.824 117.556 115.700 0.052 0.000 2.572 350 S HA 0.099 4.568 4.470 -0.002 0.000 0.267 350 S C 0.949 175.599 174.600 0.082 0.000 1.361 350 S CA 0.421 58.654 58.200 0.054 0.000 1.009 350 S CB 0.653 63.877 63.200 0.040 0.000 0.888 350 S HN 0.724 nan 8.310 nan 0.000 0.553 351 D N 1.479 121.934 120.400 0.092 0.000 2.084 351 D HA -0.044 4.594 4.640 -0.002 0.000 0.196 351 D C 1.384 177.784 176.300 0.166 0.000 0.985 351 D CA 1.735 55.836 54.000 0.168 0.000 0.826 351 D CB -0.438 40.448 40.800 0.143 0.000 0.978 351 D HN 0.680 nan 8.370 nan 0.000 0.456 352 D N 0.126 120.568 120.400 0.070 0.000 2.264 352 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 352 D C 1.275 177.551 176.300 -0.040 0.000 0.966 352 D CA 0.668 54.662 54.000 -0.011 0.000 0.864 352 D CB 0.057 40.851 40.800 -0.009 0.000 0.933 352 D HN 0.169 nan 8.370 nan 0.000 0.499 353 D N 0.110 120.513 120.400 0.006 0.000 2.137 353 D HA -0.011 4.627 4.640 -0.002 0.000 0.202 353 D C 1.952 178.258 176.300 0.010 0.000 0.970 353 D CA 0.489 54.494 54.000 0.008 0.000 0.837 353 D CB -0.048 40.768 40.800 0.028 0.000 0.981 353 D HN 0.104 nan 8.370 nan 0.000 0.475 354 R N 0.563 121.096 120.500 0.055 0.000 2.120 354 R HA -0.009 4.330 4.340 -0.002 0.000 0.234 354 R C 2.075 178.315 176.300 -0.101 0.000 1.123 354 R CA 0.954 57.118 56.100 0.107 0.000 0.975 354 R CB -0.075 30.404 30.300 0.300 0.000 0.866 354 R HN 0.088 nan 8.270 nan 0.000 0.446 355 A N 1.604 124.174 122.820 -0.415 0.000 1.855 355 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 355 A C 1.710 179.063 177.584 -0.384 0.000 1.191 355 A CA 1.452 52.908 52.037 -0.968 0.000 0.613 355 A CB -0.438 18.055 19.000 -0.845 0.000 0.829 355 A HN 0.259 nan 8.150 nan 0.000 0.442 356 N N 0.177 118.771 118.700 -0.176 0.000 2.223 356 N HA -0.089 4.650 4.740 -0.002 0.000 0.185 356 N C 1.574 177.138 175.510 0.089 0.000 1.016 356 N CA 0.834 53.881 53.050 -0.006 0.000 0.863 356 N CB -0.428 38.055 38.487 -0.007 0.000 0.983 356 N HN 0.378 nan 8.380 nan 0.000 0.429 357 L N 0.345 121.587 121.223 0.033 0.000 2.027 357 L HA -0.007 4.332 4.340 -0.002 0.000 0.206 357 L C 1.683 178.602 176.870 0.082 0.000 1.074 357 L CA 1.334 56.209 54.840 0.059 0.000 0.745 357 L CB -0.407 41.682 42.059 0.051 0.000 0.898 357 L HN 0.121 nan 8.230 nan 0.000 0.433 358 M N -1.617 118.031 119.600 0.079 0.000 2.229 358 M HA -0.265 4.214 4.480 -0.002 0.000 0.264 358 M C 2.078 178.477 176.300 0.165 0.000 1.063 358 M CA 1.171 56.544 55.300 0.121 0.000 1.114 358 M CB -1.447 31.245 32.600 0.152 0.000 1.387 358 M HN 0.493 nan 8.290 nan 0.000 0.420 359 W N 1.842 123.121 121.300 -0.034 0.000 2.381 359 W HA -0.174 4.484 4.660 -0.003 0.000 0.301 359 W C 1.633 178.198 176.519 0.077 0.000 1.205 359 W CA 1.220 58.569 57.345 0.006 0.000 1.285 359 W CB -0.098 29.322 29.460 -0.068 0.000 1.133 359 W HN 0.224 nan 8.180 nan 0.000 0.521 360 K N 0.048 120.491 120.400 0.071 0.000 2.228 360 K HA -0.056 4.263 4.320 -0.002 0.000 0.202 360 K C 2.108 178.673 176.600 -0.060 0.000 1.051 360 K CA 0.704 56.973 56.287 -0.029 0.000 0.960 360 K CB -0.140 32.395 32.500 0.058 0.000 0.743 360 K HN 0.064 nan 8.250 nan 0.000 0.458 361 R N -0.359 120.138 120.500 -0.006 0.000 2.115 361 R HA -0.125 4.214 4.340 -0.002 0.000 0.226 361 R C 2.085 178.365 176.300 -0.034 0.000 1.100 361 R CA 1.175 57.271 56.100 -0.007 0.000 0.980 361 R CB -0.209 30.114 30.300 0.039 0.000 0.875 361 R HN 0.233 nan 8.270 nan 0.000 0.445 362 Y N 1.289 121.486 120.300 -0.172 0.000 2.200 362 Y HA -0.115 4.433 4.550 -0.002 0.000 0.290 362 Y C 1.789 177.509 175.900 -0.300 0.000 1.137 362 Y CA 1.353 59.313 58.100 -0.234 0.000 1.163 362 Y CB -0.123 38.160 38.460 -0.296 0.000 0.988 362 Y HN -0.062 nan 8.280 nan 0.000 0.518 363 L N 0.095 121.070 121.223 -0.412 0.000 2.362 363 L HA -0.151 4.187 4.340 -0.002 0.000 0.219 363 L C 2.031 178.736 176.870 -0.274 0.000 1.134 363 L CA 1.104 55.700 54.840 -0.408 0.000 0.807 363 L CB -0.454 41.381 42.059 -0.373 0.000 0.927 363 L HN 0.289 nan 8.230 nan 0.000 0.447 364 E N 0.105 120.178 120.200 -0.213 0.000 2.338 364 E HA -0.160 4.188 4.350 -0.002 0.000 0.197 364 E C 1.810 178.314 176.600 -0.160 0.000 1.007 364 E CA 0.741 57.054 56.400 -0.145 0.000 0.849 364 E CB 0.215 29.858 29.700 -0.095 0.000 0.774 364 E HN 0.499 nan 8.360 nan 0.000 0.506 365 R N -0.443 119.915 120.500 -0.237 0.000 2.412 365 R HA 0.125 4.463 4.340 -0.002 0.000 0.212 365 R C -0.179 175.975 176.300 -0.243 0.000 0.878 365 R CA 0.135 56.106 56.100 -0.215 0.000 1.022 365 R CB 0.909 31.090 30.300 -0.198 0.000 1.265 365 R HN -0.073 nan 8.270 nan 0.000 0.620 366 E N 1.477 121.440 120.200 -0.395 0.000 2.244 366 E HA 0.248 4.597 4.350 -0.002 0.000 0.260 366 E C -1.595 174.876 176.600 -0.215 0.000 0.884 366 E CA -0.428 55.810 56.400 -0.269 0.000 0.777 366 E CB 2.213 31.554 29.700 -0.598 0.000 1.197 366 E HN -0.106 nan 8.360 nan 0.000 0.416 367 D N 1.831 122.190 120.400 -0.068 0.000 2.354 367 D HA 0.219 4.858 4.640 -0.002 0.000 0.230 367 D C -1.290 174.985 176.300 -0.043 0.000 1.361 367 D CA -0.117 53.845 54.000 -0.063 0.000 0.992 367 D CB 0.636 41.376 40.800 -0.101 0.000 1.409 367 D HN 0.374 nan 8.370 nan 0.000 0.573 368 S N 2.112 117.826 115.700 0.022 0.000 2.705 368 S HA 0.428 4.896 4.470 -0.002 0.000 0.280 368 S C 0.763 175.362 174.600 -0.003 0.000 1.174 368 S CA -0.811 57.391 58.200 0.003 0.000 0.823 368 S CB 1.984 65.175 63.200 -0.016 0.000 1.162 368 S HN 0.096 nan 8.310 nan 0.000 0.487 369 K N -0.129 120.213 120.400 -0.097 0.000 2.209 369 K HA 0.141 4.460 4.320 -0.002 0.000 0.204 369 K C 1.508 178.034 176.600 -0.122 0.000 1.048 369 K CA 1.377 57.484 56.287 -0.300 0.000 0.940 369 K CB -0.796 31.076 32.500 -1.046 0.000 0.729 369 K HN 0.573 nan 8.250 nan 0.000 0.451 370 I N -0.158 120.433 120.570 0.035 0.000 2.226 370 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 370 I C 1.930 178.196 176.117 0.247 0.000 1.100 370 I CA 0.906 62.338 61.300 0.220 0.000 1.374 370 I CB -0.360 37.757 38.000 0.195 0.000 1.057 370 I HN -0.065 nan 8.210 nan 0.000 0.413 371 V N 0.474 120.497 119.914 0.182 0.000 2.358 371 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 371 V C 2.008 178.187 176.094 0.141 0.000 1.047 371 V CA 1.775 64.174 62.300 0.165 0.000 1.035 371 V CB -0.776 31.139 31.823 0.152 0.000 0.658 371 V HN 0.356 nan 8.190 nan 0.000 0.452 372 D N -0.091 120.355 120.400 0.077 0.000 2.182 372 D HA -0.141 4.498 4.640 -0.002 0.000 0.201 372 D C 1.815 178.108 176.300 -0.011 0.000 0.986 372 D CA 1.178 55.201 54.000 0.039 0.000 0.847 372 D CB -0.021 40.762 40.800 -0.027 0.000 0.942 372 D HN 0.278 nan 8.370 nan 0.000 0.467 373 L N -1.417 119.768 121.223 -0.064 0.000 2.265 373 L HA 0.123 4.462 4.340 -0.002 0.000 0.195 373 L C 1.689 178.383 176.870 -0.294 0.000 1.083 373 L CA 1.154 55.818 54.840 -0.293 0.000 0.798 373 L CB -0.689 41.009 42.059 -0.602 0.000 0.989 373 L HN -0.040 nan 8.230 nan 0.000 0.472 374 F N -1.602 118.377 119.950 0.048 0.000 2.695 374 F HA 0.248 4.774 4.527 -0.002 0.000 0.303 374 F C 0.567 176.329 175.800 -0.063 0.000 1.091 374 F CA -0.285 57.737 58.000 0.037 0.000 1.300 374 F CB 0.096 39.119 39.000 0.037 0.000 1.071 374 F HN -0.339 nan 8.300 nan 0.000 0.578 375 V N 1.014 120.979 119.914 0.084 0.000 2.364 375 V HA 0.656 4.774 4.120 -0.002 0.000 0.272 375 V C 0.594 176.559 176.094 -0.216 0.000 1.036 375 V CA -0.476 61.783 62.300 -0.069 0.000 0.880 375 V CB 0.542 32.416 31.823 0.085 0.000 0.991 375 V HN 0.266 nan 8.190 nan 0.000 0.460 376 G N 3.761 112.057 108.800 -0.839 0.000 3.075 376 G HA2 0.652 4.610 3.960 -0.002 0.000 0.253 376 G HA3 0.652 4.610 3.960 -0.002 0.000 0.253 376 G C -1.190 173.350 174.900 -0.600 0.000 1.353 376 G CA -0.489 44.090 45.100 -0.868 0.000 1.051 376 G HN 0.559 nan 8.290 nan 0.000 0.553 377 Q N -0.772 118.913 119.800 -0.191 0.000 2.331 377 Q HA 0.583 4.922 4.340 -0.002 0.000 0.272 377 Q C -1.273 174.895 176.000 0.281 0.000 1.062 377 Q CA -0.574 55.277 55.803 0.079 0.000 0.806 377 Q CB 2.163 30.860 28.738 -0.067 0.000 1.312 377 Q HN 0.424 nan 8.270 nan 0.000 0.431 378 L N 2.288 123.712 121.223 0.335 0.000 2.332 378 L HA 0.622 4.961 4.340 -0.002 0.000 0.269 378 L C -0.498 176.540 176.870 0.280 0.000 1.016 378 L CA -0.779 54.208 54.840 0.245 0.000 0.809 378 L CB 1.716 43.875 42.059 0.168 0.000 1.280 378 L HN 0.531 nan 8.230 nan 0.000 0.447 379 K N 1.292 121.779 120.400 0.144 0.000 2.604 379 K HA 0.314 4.633 4.320 -0.002 0.000 0.247 379 K C -0.999 175.516 176.600 -0.142 0.000 0.956 379 K CA -0.384 55.895 56.287 -0.013 0.000 0.896 379 K CB 1.408 33.993 32.500 0.141 0.000 1.131 379 K HN 0.644 nan 8.250 nan 0.000 0.440 380 S N 3.042 118.604 115.700 -0.229 0.000 2.430 380 S HA 0.239 4.708 4.470 -0.002 0.000 0.289 380 S C -0.007 174.454 174.600 -0.232 0.000 1.143 380 S CA -0.842 57.238 58.200 -0.200 0.000 1.067 380 S CB 0.603 63.703 63.200 -0.167 0.000 0.964 380 S HN 0.610 nan 8.310 nan 0.000 0.485 381 C N 6.006 125.199 119.300 -0.178 0.000 2.295 381 C HA 0.758 5.217 4.460 -0.002 0.000 0.331 381 C C -0.540 174.368 174.990 -0.137 0.000 1.280 381 C CA -0.744 58.173 59.018 -0.167 0.000 1.746 381 C CB -0.374 27.290 27.740 -0.127 0.000 2.328 381 C HN 0.934 nan 8.230 nan 0.000 0.521 382 L N 5.986 127.122 121.223 -0.146 0.000 2.342 382 L HA 0.689 5.028 4.340 -0.002 0.000 0.276 382 L C 0.114 176.917 176.870 -0.112 0.000 0.997 382 L CA 0.202 54.975 54.840 -0.111 0.000 0.838 382 L CB 0.975 42.975 42.059 -0.098 0.000 1.224 382 L HN 0.919 nan 8.230 nan 0.000 0.416 383 K N 3.753 124.108 120.400 -0.076 0.000 2.307 383 K HA 0.622 4.940 4.320 -0.002 0.000 0.263 383 K C -0.402 176.189 176.600 -0.016 0.000 0.973 383 K CA -0.283 55.971 56.287 -0.056 0.000 0.846 383 K CB 1.037 33.507 32.500 -0.050 0.000 1.100 383 K HN 0.796 nan 8.250 nan 0.000 0.438 384 C N 2.949 122.261 119.300 0.020 0.000 2.593 384 C HA 0.229 4.687 4.460 -0.002 0.000 0.409 384 C C 1.403 176.411 174.990 0.029 0.000 1.304 384 C CA -0.237 58.804 59.018 0.039 0.000 2.007 384 C CB 0.187 27.976 27.740 0.081 0.000 2.614 384 C HN 0.908 nan 8.230 nan 0.000 0.585 385 Q N 3.627 123.439 119.800 0.018 0.000 2.331 385 Q HA 0.003 4.342 4.340 -0.002 0.000 0.203 385 Q C 2.145 178.155 176.000 0.017 0.000 0.944 385 Q CA 1.372 57.183 55.803 0.014 0.000 0.892 385 Q CB -0.373 28.369 28.738 0.007 0.000 0.983 385 Q HN 0.932 nan 8.270 nan 0.000 0.482 386 A N 1.261 124.093 122.820 0.020 0.000 1.821 386 A HA -0.161 4.157 4.320 -0.002 0.000 0.215 386 A C 2.434 180.031 177.584 0.022 0.000 1.214 386 A CA 1.731 53.779 52.037 0.017 0.000 0.608 386 A CB -1.012 17.997 19.000 0.014 0.000 0.862 386 A HN 0.585 nan 8.150 nan 0.000 0.448 387 C N -3.064 116.256 119.300 0.034 0.000 2.551 387 C HA 0.556 5.015 4.460 -0.002 0.000 0.277 387 C C 1.843 176.870 174.990 0.061 0.000 1.349 387 C CA 0.401 59.443 59.018 0.039 0.000 1.750 387 C CB -0.301 27.457 27.740 0.031 0.000 2.058 387 C HN 1.913 nan 8.230 nan 0.000 0.518 388 G N -0.447 108.397 108.800 0.074 0.000 2.131 388 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.201 388 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.201 388 G C -0.295 174.667 174.900 0.102 0.000 1.000 388 G CA 0.169 45.309 45.100 0.067 0.000 0.680 388 G HN 0.833 nan 8.290 nan 0.000 0.514 389 Y N 1.799 122.094 120.300 -0.009 0.000 2.442 389 Y HA 0.569 5.119 4.550 -0.001 0.000 0.330 389 Y C 0.898 176.789 175.900 -0.015 0.000 1.129 389 Y CA -0.695 57.399 58.100 -0.010 0.000 1.365 389 Y CB 0.518 38.972 38.460 -0.009 0.000 1.233 389 Y HN 0.220 nan 8.280 nan 0.000 0.529 390 R N 4.300 124.462 120.500 -0.563 0.000 2.198 390 R HA 0.268 4.607 4.340 -0.002 0.000 0.339 390 R C -0.589 175.221 176.300 -0.815 0.000 1.020 390 R CA -0.374 55.419 56.100 -0.510 0.000 0.864 390 R CB 0.895 31.023 30.300 -0.287 0.000 1.105 390 R HN 0.624 nan 8.270 nan 0.000 0.463 391 S N 1.853 117.224 115.700 -0.549 0.000 2.462 391 S HA 0.377 4.846 4.470 -0.002 0.000 0.294 391 S C -0.550 173.894 174.600 -0.260 0.000 1.144 391 S CA -0.282 57.697 58.200 -0.369 0.000 1.088 391 S CB 1.199 64.299 63.200 -0.167 0.000 1.009 391 S HN 0.475 nan 8.310 nan 0.000 0.484 392 T N 3.425 117.835 114.554 -0.240 0.000 2.890 392 T HA 0.512 4.861 4.350 -0.002 0.000 0.295 392 T C -0.629 173.835 174.700 -0.392 0.000 0.993 392 T CA -0.539 61.366 62.100 -0.326 0.000 0.979 392 T CB 1.471 70.162 68.868 -0.296 0.000 0.967 392 T HN 0.632 nan 8.240 nan 0.000 0.441 393 T N 2.341 116.603 114.554 -0.486 0.000 2.900 393 T HA 0.788 5.137 4.350 -0.002 0.000 0.295 393 T C -1.607 172.780 174.700 -0.521 0.000 1.044 393 T CA -0.624 61.252 62.100 -0.373 0.000 0.995 393 T CB 0.681 69.463 68.868 -0.143 0.000 1.072 393 T HN 0.296 nan 8.240 nan 0.000 0.473 394 F N 2.583 122.546 119.950 0.021 0.000 2.467 394 F HA 0.566 5.092 4.527 -0.001 0.000 0.336 394 F C 0.502 176.321 175.800 0.032 0.000 1.123 394 F CA -0.935 57.083 58.000 0.030 0.000 0.964 394 F CB 1.840 40.869 39.000 0.048 0.000 1.136 394 F HN 0.395 nan 8.300 nan 0.000 0.447 395 E N 2.035 122.359 120.200 0.208 0.000 2.202 395 E HA 0.505 4.853 4.350 -0.002 0.000 0.272 395 E C -0.822 175.862 176.600 0.140 0.000 0.951 395 E CA -0.761 55.720 56.400 0.136 0.000 0.813 395 E CB 2.884 32.646 29.700 0.104 0.000 1.151 395 E HN 0.254 nan 8.360 nan 0.000 0.398 396 V N 3.112 123.039 119.914 0.022 0.000 2.617 396 V HA 0.491 4.610 4.120 -0.002 0.000 0.298 396 V C -0.488 175.643 176.094 0.062 0.000 1.048 396 V CA -0.468 61.771 62.300 -0.102 0.000 0.964 396 V CB 0.586 32.054 31.823 -0.592 0.000 1.004 396 V HN 0.583 nan 8.190 nan 0.000 0.466 397 F N 3.097 123.020 119.950 -0.045 0.000 2.601 397 F HA 0.599 5.124 4.527 -0.002 0.000 0.309 397 F C 0.364 176.171 175.800 0.011 0.000 1.089 397 F CA -0.934 57.055 58.000 -0.019 0.000 0.940 397 F CB 0.966 39.960 39.000 -0.010 0.000 1.273 397 F HN 0.478 nan 8.300 nan 0.000 0.450 398 C N -0.906 118.482 119.300 0.147 0.000 3.392 398 C HA 0.538 4.997 4.460 -0.002 0.000 0.301 398 C C -0.415 174.696 174.990 0.201 0.000 1.354 398 C CA 0.328 59.401 59.018 0.093 0.000 1.732 398 C CB -1.267 26.473 27.740 -0.000 0.000 2.269 398 C HN 0.940 nan 8.230 nan 0.000 0.673 399 D N -0.040 120.538 120.400 0.296 0.000 2.692 399 D HA 0.526 5.165 4.640 -0.002 0.000 0.303 399 D C -1.734 174.575 176.300 0.015 0.000 1.278 399 D CA -0.392 53.712 54.000 0.174 0.000 0.852 399 D CB 0.930 41.713 40.800 -0.030 0.000 1.375 399 D HN -0.052 nan 8.370 nan 0.000 0.453 400 L N 0.415 121.505 121.223 -0.222 0.000 2.376 400 L HA 0.468 4.807 4.340 -0.002 0.000 0.275 400 L C -0.381 176.210 176.870 -0.465 0.000 0.987 400 L CA -0.567 53.953 54.840 -0.534 0.000 0.828 400 L CB 1.692 43.247 42.059 -0.841 0.000 1.249 400 L HN 0.497 nan 8.230 nan 0.000 0.409 401 S N 5.108 120.570 115.700 -0.398 0.000 2.592 401 S HA 0.492 4.961 4.470 -0.002 0.000 0.305 401 S C 0.080 174.424 174.600 -0.426 0.000 1.118 401 S CA -0.464 57.562 58.200 -0.291 0.000 1.075 401 S CB -0.251 62.929 63.200 -0.032 0.000 1.107 401 S HN 0.355 nan 8.310 nan 0.000 0.503 402 L N 5.474 126.375 121.223 -0.536 0.000 2.380 402 L HA 0.332 4.670 4.340 -0.002 0.000 0.273 402 L C -1.828 174.885 176.870 -0.261 0.000 1.138 402 L CA -1.821 52.712 54.840 -0.511 0.000 0.832 402 L CB 0.334 42.035 42.059 -0.597 0.000 1.124 402 L HN 0.266 nan 8.230 nan 0.000 0.454 403 P HA 0.209 nan 4.420 nan 0.000 0.277 403 P C -0.999 176.259 177.300 -0.069 0.000 1.240 403 P CA -0.362 62.703 63.100 -0.058 0.000 0.798 403 P CB 1.209 32.913 31.700 0.006 0.000 0.979 404 I N 2.917 123.460 120.570 -0.045 0.000 2.339 404 I HA 0.294 4.463 4.170 -0.002 0.000 0.290 404 I C -1.716 174.400 176.117 -0.003 0.000 0.994 404 I CA -2.749 58.533 61.300 -0.030 0.000 1.191 404 I CB 0.525 38.503 38.000 -0.036 0.000 1.343 404 I HN 0.228 nan 8.210 nan 0.000 0.458 405 P HA 0.293 nan 4.420 nan 0.000 0.274 405 P C 0.237 177.551 177.300 0.024 0.000 1.246 405 P CA -0.385 62.731 63.100 0.027 0.000 0.795 405 P CB 1.545 33.274 31.700 0.048 0.000 1.006 406 K N 0.752 121.166 120.400 0.024 0.000 1.986 406 K HA 0.049 4.368 4.320 -0.002 0.000 0.215 406 K C 1.336 177.949 176.600 0.021 0.000 1.033 406 K CA 1.081 57.380 56.287 0.018 0.000 0.962 406 K CB -1.011 31.498 32.500 0.015 0.000 0.755 406 K HN 0.477 nan 8.250 nan 0.000 0.444 407 K N 1.700 122.113 120.400 0.022 0.000 2.276 407 K HA 0.191 4.510 4.320 -0.002 0.000 0.259 407 K C 0.906 177.533 176.600 0.045 0.000 1.001 407 K CA 0.344 56.644 56.287 0.022 0.000 0.927 407 K CB -0.437 32.069 32.500 0.010 0.000 0.969 407 K HN 0.400 nan 8.250 nan 0.000 0.490 408 G N -0.573 108.257 108.800 0.050 0.000 3.078 408 G HA2 0.385 4.344 3.960 -0.002 0.000 0.163 408 G HA3 0.385 4.344 3.960 -0.002 0.000 0.163 408 G C -0.344 174.658 174.900 0.169 0.000 1.894 408 G CA 0.540 45.697 45.100 0.095 0.000 0.951 408 G HN 1.032 nan 8.290 nan 0.000 0.446 409 F N -0.244 119.723 119.950 0.028 0.000 2.536 409 F HA 0.518 5.043 4.527 -0.002 0.000 0.322 409 F C 0.374 176.187 175.800 0.023 0.000 1.144 409 F CA -0.094 57.924 58.000 0.031 0.000 0.924 409 F CB 1.759 40.784 39.000 0.041 0.000 1.181 409 F HN 1.089 nan 8.300 nan 0.000 0.438 410 A N 4.042 126.436 122.820 -0.710 0.000 2.745 410 A HA 0.076 4.395 4.320 -0.002 0.000 0.296 410 A C 1.724 179.182 177.584 -0.211 0.000 1.500 410 A CA 1.412 53.135 52.037 -0.522 0.000 0.766 410 A CB -2.256 16.347 19.000 -0.661 0.000 1.030 410 A HN 2.753 nan 8.150 nan 0.000 0.489 411 G N -2.749 105.977 108.800 -0.123 0.000 2.220 411 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.269 411 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.269 411 G C 1.805 176.696 174.900 -0.016 0.000 0.977 411 G CA 1.345 46.414 45.100 -0.052 0.000 0.634 411 G HN 2.501 nan 8.290 nan 0.000 0.539 412 G N -0.263 108.538 108.800 0.002 0.000 2.525 412 G HA2 0.473 4.432 3.960 -0.002 0.000 0.276 412 G HA3 0.473 4.432 3.960 -0.002 0.000 0.276 412 G C 0.286 175.215 174.900 0.048 0.000 1.388 412 G CA 0.080 45.201 45.100 0.034 0.000 1.050 412 G HN 0.443 nan 8.290 nan 0.000 0.520 413 K N -1.114 119.314 120.400 0.047 0.000 2.436 413 K HA 0.244 4.563 4.320 -0.002 0.000 0.275 413 K C 0.181 176.820 176.600 0.065 0.000 0.999 413 K CA -0.041 56.270 56.287 0.040 0.000 0.980 413 K CB 0.948 33.461 32.500 0.021 0.000 0.919 413 K HN 0.105 nan 8.250 nan 0.000 0.484 414 V N 3.575 123.522 119.914 0.056 0.000 2.521 414 V HA 0.046 4.165 4.120 -0.002 0.000 0.286 414 V C 0.457 176.592 176.094 0.069 0.000 1.034 414 V CA -0.007 62.334 62.300 0.070 0.000 1.045 414 V CB 0.568 32.423 31.823 0.053 0.000 0.974 414 V HN 0.915 nan 8.190 nan 0.000 0.480 415 S N 4.954 120.705 115.700 0.085 0.000 2.722 415 S HA 0.451 4.920 4.470 -0.002 0.000 0.292 415 S C 0.703 175.370 174.600 0.112 0.000 1.135 415 S CA -0.653 57.599 58.200 0.087 0.000 1.003 415 S CB 1.523 64.768 63.200 0.076 0.000 1.067 415 S HN 0.487 nan 8.310 nan 0.000 0.546 416 L N 1.509 122.822 121.223 0.150 0.000 2.046 416 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 416 L C 2.808 179.808 176.870 0.216 0.000 1.077 416 L CA 1.993 56.946 54.840 0.188 0.000 0.747 416 L CB -0.863 41.345 42.059 0.249 0.000 0.896 416 L HN 0.951 nan 8.230 nan 0.000 0.432 417 R N -0.529 120.076 120.500 0.176 0.000 2.117 417 R HA -0.205 4.134 4.340 -0.002 0.000 0.243 417 R C 1.661 178.071 176.300 0.182 0.000 1.143 417 R CA 1.994 58.209 56.100 0.192 0.000 0.968 417 R CB -0.387 30.000 30.300 0.145 0.000 0.863 417 R HN 0.438 nan 8.270 nan 0.000 0.444 418 D N -0.309 120.168 120.400 0.127 0.000 2.264 418 D HA -0.109 4.529 4.640 -0.002 0.000 0.208 418 D C 1.721 178.064 176.300 0.072 0.000 0.966 418 D CA 0.906 54.973 54.000 0.111 0.000 0.864 418 D CB -0.225 40.644 40.800 0.115 0.000 0.933 418 D HN 0.347 nan 8.370 nan 0.000 0.499 419 C N -0.206 119.115 119.300 0.036 0.000 2.475 419 C HA 0.028 4.487 4.460 -0.002 0.000 0.279 419 C C 2.473 177.348 174.990 -0.192 0.000 1.322 419 C CA -0.298 58.673 59.018 -0.077 0.000 1.734 419 C CB -1.151 26.506 27.740 -0.138 0.000 2.005 419 C HN 0.192 nan 8.230 nan 0.000 0.495 420 F N 1.921 121.687 119.950 -0.307 0.000 2.084 420 F HA -0.116 4.409 4.527 -0.002 0.000 0.296 420 F C 2.338 177.872 175.800 -0.444 0.000 1.111 420 F CA 1.637 59.268 58.000 -0.615 0.000 1.224 420 F CB -0.737 37.442 39.000 -1.368 0.000 0.991 420 F HN 0.172 nan 8.300 nan 0.000 0.471 421 N N 0.534 119.235 118.700 0.001 0.000 2.058 421 N HA -0.255 4.483 4.740 -0.002 0.000 0.200 421 N C 1.835 177.421 175.510 0.127 0.000 1.033 421 N CA 1.695 54.878 53.050 0.223 0.000 0.880 421 N CB -1.027 37.589 38.487 0.216 0.000 1.069 421 N HN 0.172 nan 8.380 nan 0.000 0.461 422 L N -0.211 121.056 121.223 0.073 0.000 2.201 422 L HA -0.016 4.322 4.340 -0.002 0.000 0.212 422 L C 1.981 178.873 176.870 0.036 0.000 1.105 422 L CA 1.223 56.092 54.840 0.049 0.000 0.775 422 L CB -0.572 41.509 42.059 0.036 0.000 0.913 422 L HN 0.138 nan 8.230 nan 0.000 0.440 423 F N -0.503 119.361 119.950 -0.144 0.000 2.206 423 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 423 F C 1.945 177.681 175.800 -0.107 0.000 1.090 423 F CA 1.746 59.637 58.000 -0.182 0.000 1.323 423 F CB -0.251 38.545 39.000 -0.341 0.000 1.028 423 F HN 0.018 nan 8.300 nan 0.000 0.492 424 T N 0.105 114.666 114.554 0.012 0.000 3.086 424 T HA 0.040 4.389 4.350 -0.002 0.000 0.250 424 T C 0.663 175.390 174.700 0.045 0.000 1.074 424 T CA -0.335 61.792 62.100 0.045 0.000 0.988 424 T CB -0.212 68.844 68.868 0.313 0.000 0.988 424 T HN 0.042 nan 8.240 nan 0.000 0.530 425 K N 2.619 123.032 120.400 0.021 0.000 2.485 425 K HA 0.018 4.336 4.320 -0.002 0.000 0.277 425 K C 0.082 176.671 176.600 -0.019 0.000 0.990 425 K CA 0.087 56.389 56.287 0.025 0.000 0.994 425 K CB 0.488 33.000 32.500 0.021 0.000 0.906 425 K HN 0.233 nan 8.250 nan 0.000 0.488 426 E N 3.130 123.329 120.200 -0.002 0.000 2.316 426 E HA 0.000 4.349 4.350 -0.002 0.000 0.275 426 E C -0.903 175.685 176.600 -0.021 0.000 1.029 426 E CA -0.217 56.172 56.400 -0.020 0.000 0.871 426 E CB 0.671 30.366 29.700 -0.008 0.000 1.022 426 E HN 0.613 nan 8.360 nan 0.000 0.418 427 E N 2.781 122.960 120.200 -0.036 0.000 2.343 427 E HA 0.401 4.750 4.350 -0.002 0.000 0.270 427 E C -1.159 175.424 176.600 -0.029 0.000 0.895 427 E CA -1.033 55.349 56.400 -0.030 0.000 0.767 427 E CB 1.348 31.024 29.700 -0.040 0.000 1.248 427 E HN 0.187 nan 8.360 nan 0.000 0.440 428 E N 1.401 121.589 120.200 -0.021 0.000 2.227 428 E HA 0.329 4.678 4.350 -0.002 0.000 0.282 428 E C -0.913 175.676 176.600 -0.019 0.000 1.015 428 E CA -0.358 56.031 56.400 -0.018 0.000 0.823 428 E CB 1.256 30.950 29.700 -0.011 0.000 1.081 428 E HN 0.353 nan 8.360 nan 0.000 0.396 429 L N 3.925 125.136 121.223 -0.020 0.000 2.277 429 L HA 0.388 4.727 4.340 -0.002 0.000 0.284 429 L C 0.123 176.986 176.870 -0.012 0.000 1.028 429 L CA -0.548 54.280 54.840 -0.019 0.000 0.835 429 L CB 0.288 42.334 42.059 -0.023 0.000 1.215 429 L HN 0.538 nan 8.230 nan 0.000 0.425 430 E N 2.043 122.237 120.200 -0.010 0.000 2.299 430 E HA 0.695 5.043 4.350 -0.002 0.000 0.265 430 E C -0.022 176.574 176.600 -0.006 0.000 0.911 430 E CA -0.448 55.948 56.400 -0.007 0.000 0.789 430 E CB 2.073 31.770 29.700 -0.005 0.000 1.246 430 E HN 0.563 nan 8.360 nan 0.000 0.427 431 S N 1.973 117.671 115.700 -0.004 0.000 3.762 431 S HA -0.366 4.103 4.470 -0.002 0.000 0.627 431 S C 1.068 175.666 174.600 -0.004 0.000 2.389 431 S CA 1.421 59.619 58.200 -0.004 0.000 3.978 431 S CB -1.751 61.447 63.200 -0.003 0.000 0.234 431 S HN 0.907 nan 8.310 nan 0.000 0.960 432 E N 2.026 122.223 120.200 -0.004 0.000 2.501 432 E HA 0.095 4.444 4.350 -0.002 0.000 0.203 432 E C 1.071 177.668 176.600 -0.006 0.000 1.072 432 E CA 1.182 57.579 56.400 -0.004 0.000 0.885 432 E CB -0.644 29.054 29.700 -0.004 0.000 0.813 432 E HN 0.528 nan 8.360 nan 0.000 0.556 433 N N -0.043 118.653 118.700 -0.007 0.000 2.171 433 N HA 0.215 4.954 4.740 -0.002 0.000 0.212 433 N C -0.718 174.786 175.510 -0.011 0.000 1.184 433 N CA 0.255 53.300 53.050 -0.010 0.000 0.888 433 N CB 0.685 39.166 38.487 -0.011 0.000 1.038 433 N HN 0.219 nan 8.380 nan 0.000 0.517 434 A N 2.046 124.861 122.820 -0.008 0.000 2.310 434 A HA 0.558 4.876 4.320 -0.002 0.000 0.299 434 A C -2.224 175.357 177.584 -0.005 0.000 1.147 434 A CA -1.072 50.961 52.037 -0.007 0.000 0.818 434 A CB 0.572 19.570 19.000 -0.004 0.000 1.096 434 A HN 0.037 nan 8.150 nan 0.000 0.495 435 P HA 0.340 nan 4.420 nan 0.000 0.276 435 P C -0.382 176.922 177.300 0.007 0.000 1.261 435 P CA -0.260 62.840 63.100 0.000 0.000 0.800 435 P CB 0.976 32.676 31.700 0.000 0.000 1.066 436 V N -1.290 118.630 119.914 0.009 0.000 2.318 436 V HA 0.258 4.376 4.120 -0.002 0.000 0.271 436 V C 0.324 176.430 176.094 0.020 0.000 1.030 436 V CA -1.110 61.196 62.300 0.010 0.000 0.844 436 V CB -0.168 31.657 31.823 0.004 0.000 1.015 436 V HN 0.740 nan 8.190 nan 0.000 0.460 437 C N 5.499 124.815 119.300 0.027 0.000 2.502 437 C HA 0.030 4.488 4.460 -0.002 0.000 0.404 437 C C 1.763 176.767 174.990 0.022 0.000 1.409 437 C CA 0.536 59.584 59.018 0.050 0.000 1.648 437 C CB -0.715 27.054 27.740 0.049 0.000 2.571 437 C HN 1.015 nan 8.230 nan 0.000 0.601 438 D N 2.621 123.051 120.400 0.050 0.000 2.350 438 D HA -0.033 4.605 4.640 -0.002 0.000 0.216 438 D C 2.041 178.240 176.300 -0.169 0.000 0.968 438 D CA 0.997 54.985 54.000 -0.019 0.000 0.894 438 D CB 0.109 40.955 40.800 0.076 0.000 0.909 438 D HN 0.627 nan 8.370 nan 0.000 0.520 439 R N -0.248 120.108 120.500 -0.240 0.000 2.049 439 R HA 0.068 4.406 4.340 -0.002 0.000 0.202 439 R C 2.416 178.632 176.300 -0.139 0.000 1.306 439 R CA 0.799 56.724 56.100 -0.293 0.000 1.107 439 R CB -0.779 29.246 30.300 -0.458 0.000 0.996 439 R HN 0.289 nan 8.270 nan 0.000 0.469 440 C N 0.593 119.842 119.300 -0.085 0.000 2.563 440 C HA 0.324 4.783 4.460 -0.002 0.000 0.268 440 C C 0.551 175.523 174.990 -0.030 0.000 1.365 440 C CA -0.394 58.597 59.018 -0.046 0.000 1.754 440 C CB -0.463 27.263 27.740 -0.022 0.000 1.932 440 C HN 0.525 nan 8.230 nan 0.000 0.536 441 R N 0.453 120.937 120.500 -0.027 0.000 3.261 441 R HA -0.179 4.160 4.340 -0.002 0.000 0.257 441 R C -0.403 175.892 176.300 -0.010 0.000 1.014 441 R CA 0.961 57.050 56.100 -0.018 0.000 0.681 441 R CB -2.480 27.806 30.300 -0.024 0.000 1.155 441 R HN 0.873 nan 8.270 nan 0.000 0.424 442 Q N 0.363 120.161 119.800 -0.004 0.000 2.389 442 Q HA 0.333 4.672 4.340 -0.002 0.000 0.277 442 Q C -1.040 174.961 176.000 0.002 0.000 1.082 442 Q CA -0.960 54.842 55.803 -0.001 0.000 0.810 442 Q CB 2.092 30.829 28.738 -0.002 0.000 1.374 442 Q HN 0.108 nan 8.270 nan 0.000 0.422 443 K N 2.046 122.446 120.400 0.001 0.000 2.278 443 K HA 0.191 4.510 4.320 -0.002 0.000 0.289 443 K C -0.631 175.970 176.600 0.002 0.000 1.080 443 K CA 0.333 56.621 56.287 0.001 0.000 0.934 443 K CB 0.721 33.221 32.500 -0.000 0.000 1.093 443 K HN 0.505 nan 8.250 nan 0.000 0.459 444 T N 1.795 116.351 114.554 0.003 0.000 2.865 444 T HA 0.325 4.674 4.350 -0.002 0.000 0.294 444 T C -0.617 174.085 174.700 0.003 0.000 1.119 444 T CA -0.867 61.235 62.100 0.003 0.000 1.007 444 T CB 0.926 69.797 68.868 0.005 0.000 1.225 444 T HN 0.537 nan 8.240 nan 0.000 0.515 445 R N 1.497 121.998 120.500 0.001 0.000 2.619 445 R HA 0.414 4.753 4.340 -0.002 0.000 0.268 445 R C -0.267 176.033 176.300 -0.000 0.000 0.990 445 R CA 0.287 56.387 56.100 -0.001 0.000 1.092 445 R CB 0.210 30.509 30.300 -0.001 0.000 0.935 445 R HN 0.477 nan 8.270 nan 0.000 0.415 446 S N -0.399 115.298 115.700 -0.006 0.000 2.651 446 S HA 0.396 4.865 4.470 -0.002 0.000 0.279 446 S C -0.914 173.675 174.600 -0.019 0.000 1.148 446 S CA -0.659 57.535 58.200 -0.009 0.000 0.837 446 S CB 2.443 65.638 63.200 -0.009 0.000 1.138 446 S HN 0.511 nan 8.310 nan 0.000 0.478 447 T N 1.849 116.387 114.554 -0.026 0.000 2.823 447 T HA 0.556 4.904 4.350 -0.002 0.000 0.279 447 T C -1.027 173.642 174.700 -0.052 0.000 0.998 447 T CA -0.466 61.613 62.100 -0.035 0.000 0.994 447 T CB 0.985 69.834 68.868 -0.031 0.000 0.960 447 T HN 0.426 nan 8.240 nan 0.000 0.448 448 K N 2.725 123.088 120.400 -0.061 0.000 2.471 448 K HA 0.537 4.856 4.320 -0.002 0.000 0.252 448 K C -1.221 175.323 176.600 -0.093 0.000 0.938 448 K CA -0.741 55.496 56.287 -0.083 0.000 0.796 448 K CB 1.161 33.607 32.500 -0.089 0.000 1.161 448 K HN 0.383 nan 8.250 nan 0.000 0.425 449 K N 4.869 125.206 120.400 -0.104 0.000 2.507 449 K HA 0.318 4.637 4.320 -0.002 0.000 0.252 449 K C -1.446 175.074 176.600 -0.133 0.000 0.943 449 K CA -0.826 55.400 56.287 -0.102 0.000 0.808 449 K CB 0.993 33.457 32.500 -0.059 0.000 1.142 449 K HN 0.353 nan 8.250 nan 0.000 0.426 450 L N 3.699 124.806 121.223 -0.193 0.000 2.265 450 L HA 0.387 4.726 4.340 -0.002 0.000 0.288 450 L C 0.063 176.884 176.870 -0.082 0.000 1.058 450 L CA 0.152 54.856 54.840 -0.226 0.000 0.809 450 L CB 1.138 42.868 42.059 -0.549 0.000 1.179 450 L HN 0.763 nan 8.230 nan 0.000 0.429 451 T N 0.387 114.942 114.554 0.001 0.000 2.906 451 T HA 0.698 5.047 4.350 -0.002 0.000 0.295 451 T C -0.408 174.352 174.700 0.100 0.000 1.061 451 T CA -0.865 61.295 62.100 0.100 0.000 1.000 451 T CB 1.489 70.419 68.868 0.103 0.000 1.103 451 T HN 0.073 nan 8.240 nan 0.000 0.486 452 V N 2.932 122.908 119.914 0.104 0.000 2.488 452 V HA 0.228 4.346 4.120 -0.002 0.000 0.277 452 V C 1.192 177.252 176.094 -0.057 0.000 1.046 452 V CA -0.129 62.123 62.300 -0.080 0.000 0.986 452 V CB 0.820 32.336 31.823 -0.511 0.000 0.989 452 V HN 1.018 nan 8.190 nan 0.000 0.475 453 Q N 4.125 123.907 119.800 -0.029 0.000 2.287 453 Q HA 0.210 4.549 4.340 -0.002 0.000 0.201 453 Q C 0.801 176.732 176.000 -0.115 0.000 0.946 453 Q CA 1.314 57.111 55.803 -0.011 0.000 0.868 453 Q CB 0.423 29.187 28.738 0.044 0.000 0.967 453 Q HN 0.681 nan 8.270 nan 0.000 0.516 454 R N -0.237 120.140 120.500 -0.205 0.000 2.480 454 R HA 0.362 4.701 4.340 -0.002 0.000 0.306 454 R C -1.263 174.912 176.300 -0.207 0.000 0.958 454 R CA -0.577 55.370 56.100 -0.255 0.000 0.861 454 R CB 1.199 31.162 30.300 -0.561 0.000 1.171 454 R HN 0.039 nan 8.270 nan 0.000 0.445 455 F N 3.831 123.797 119.950 0.027 0.000 2.404 455 F HA 0.334 4.860 4.527 -0.002 0.000 0.345 455 F C -1.479 174.388 175.800 0.112 0.000 1.110 455 F CA -1.895 56.206 58.000 0.168 0.000 1.130 455 F CB 0.905 40.040 39.000 0.225 0.000 1.129 455 F HN 0.282 nan 8.300 nan 0.000 0.500 456 P HA 0.272 nan 4.420 nan 0.000 0.274 456 P C 0.284 177.743 177.300 0.265 0.000 1.246 456 P CA -0.452 62.756 63.100 0.181 0.000 0.795 456 P CB 0.878 32.659 31.700 0.134 0.000 1.006 457 R N 0.421 120.998 120.500 0.128 0.000 2.092 457 R HA 0.077 4.415 4.340 -0.002 0.000 0.231 457 R C 0.360 176.754 176.300 0.157 0.000 1.119 457 R CA 0.978 57.135 56.100 0.096 0.000 0.970 457 R CB -0.091 30.209 30.300 -0.001 0.000 0.864 457 R HN 0.416 nan 8.270 nan 0.000 0.440 458 I N 1.712 122.332 120.570 0.084 0.000 2.382 458 I HA 0.213 4.382 4.170 -0.002 0.000 0.286 458 I C -0.564 175.700 176.117 0.244 0.000 1.002 458 I CA -0.592 60.797 61.300 0.149 0.000 1.135 458 I CB 1.756 39.658 38.000 -0.163 0.000 1.288 458 I HN 0.073 nan 8.210 nan 0.000 0.448 459 L N 7.356 128.761 121.223 0.303 0.000 2.257 459 L HA 0.461 4.799 4.340 -0.002 0.000 0.290 459 L C -0.716 176.235 176.870 0.135 0.000 1.044 459 L CA -0.536 54.398 54.840 0.157 0.000 0.810 459 L CB 1.585 43.495 42.059 -0.249 0.000 1.193 459 L HN 0.235 nan 8.230 nan 0.000 0.425 460 V N 6.780 126.749 119.914 0.091 0.000 2.347 460 V HA 0.356 4.475 4.120 -0.002 0.000 0.280 460 V C 0.119 176.113 176.094 -0.167 0.000 1.021 460 V CA -0.426 61.775 62.300 -0.164 0.000 0.847 460 V CB 1.669 33.378 31.823 -0.191 0.000 0.990 460 V HN 0.566 nan 8.190 nan 0.000 0.444 461 L N 5.024 126.120 121.223 -0.211 0.000 2.294 461 L HA 0.480 4.818 4.340 -0.002 0.000 0.283 461 L C -0.433 176.309 176.870 -0.214 0.000 1.015 461 L CA -0.699 54.023 54.840 -0.197 0.000 0.831 461 L CB 1.216 43.212 42.059 -0.106 0.000 1.217 461 L HN 0.649 nan 8.230 nan 0.000 0.420 462 H N 4.914 123.772 119.070 -0.353 0.000 2.604 462 H HA 0.362 4.916 4.556 -0.002 0.000 0.306 462 H C -0.825 174.297 175.328 -0.343 0.000 1.075 462 H CA -0.340 55.475 56.048 -0.388 0.000 1.357 462 H CB 0.801 30.362 29.762 -0.335 0.000 1.426 462 H HN 0.430 nan 8.280 nan 0.000 0.470 463 L N 5.892 126.859 121.223 -0.426 0.000 2.268 463 L HA 0.185 4.523 4.340 -0.002 0.000 0.289 463 L C 0.729 177.285 176.870 -0.522 0.000 1.064 463 L CA -0.149 54.465 54.840 -0.378 0.000 0.824 463 L CB 0.220 42.193 42.059 -0.143 0.000 1.202 463 L HN 0.701 nan 8.230 nan 0.000 0.433 464 N N 4.354 122.733 118.700 -0.534 0.000 2.671 464 N HA 0.047 4.786 4.740 -0.002 0.000 0.274 464 N C -0.108 175.273 175.510 -0.216 0.000 1.188 464 N CA -0.323 52.517 53.050 -0.350 0.000 1.065 464 N CB 0.259 38.650 38.487 -0.162 0.000 1.415 464 N HN 0.491 nan 8.380 nan 0.000 0.511 465 R N 2.914 123.107 120.500 -0.512 0.000 3.701 465 R HA 0.167 4.506 4.340 -0.002 0.000 0.210 465 R C -1.123 174.655 176.300 -0.871 0.000 1.598 465 R CA 0.181 55.958 56.100 -0.538 0.000 1.427 465 R CB -0.202 29.859 30.300 -0.397 0.000 1.339 465 R HN 0.296 nan 8.270 nan 0.000 0.720 466 F N -0.292 119.652 119.950 -0.010 0.000 2.585 466 F HA 0.180 4.706 4.527 -0.002 0.000 0.319 466 F C 0.231 176.025 175.800 -0.009 0.000 1.165 466 F CA -1.118 56.877 58.000 -0.008 0.000 0.949 466 F CB 2.063 41.066 39.000 0.004 0.000 1.218 466 F HN 0.043 nan 8.300 nan 0.000 0.453 467 S N 1.864 117.650 115.700 0.143 0.000 2.457 467 S HA 0.776 5.244 4.470 -0.002 0.000 0.216 467 S C 0.192 174.840 174.600 0.081 0.000 1.392 467 S CA -0.637 57.614 58.200 0.085 0.000 1.102 467 S CB 0.421 63.646 63.200 0.041 0.000 1.114 467 S HN 0.857 nan 8.310 nan 0.000 0.484 471 G N -0.449 108.359 108.800 0.014 0.000 2.509 471 G HA2 0.258 4.217 3.960 -0.002 0.000 0.218 471 G HA3 0.258 4.217 3.960 -0.002 0.000 0.218 471 G C 0.644 175.555 174.900 0.017 0.000 1.124 471 G CA 1.648 46.756 45.100 0.013 0.000 0.776 471 G HN 1.175 nan 8.290 nan 0.000 0.547 472 S N -1.680 114.033 115.700 0.022 0.000 2.671 472 S HA 0.481 4.949 4.470 -0.002 0.000 0.270 472 S C -2.173 172.451 174.600 0.040 0.000 1.166 472 S CA -0.643 57.576 58.200 0.031 0.000 0.868 472 S CB 0.285 63.501 63.200 0.027 0.000 1.190 472 S HN 0.551 nan 8.310 nan 0.000 0.494 473 I N 0.930 121.535 120.570 0.058 0.000 2.447 473 I HA 0.739 4.908 4.170 -0.002 0.000 0.287 473 I C -0.643 175.534 176.117 0.099 0.000 1.023 473 I CA -0.569 60.778 61.300 0.079 0.000 1.083 473 I CB 1.716 39.759 38.000 0.072 0.000 1.245 473 I HN 0.291 nan 8.210 nan 0.000 0.434 474 K N 3.732 124.189 120.400 0.096 0.000 2.340 474 K HA 0.478 4.797 4.320 -0.002 0.000 0.244 474 K C -0.794 175.853 176.600 0.078 0.000 0.973 474 K CA -0.968 55.359 56.287 0.068 0.000 0.828 474 K CB 2.365 34.880 32.500 0.025 0.000 1.226 474 K HN 0.632 nan 8.250 nan 0.000 0.437 475 K N 1.114 121.518 120.400 0.007 0.000 2.339 475 K HA 0.143 4.462 4.320 -0.002 0.000 0.286 475 K C -0.550 175.993 176.600 -0.095 0.000 1.050 475 K CA 0.031 56.261 56.287 -0.096 0.000 0.956 475 K CB 0.528 32.934 32.500 -0.156 0.000 0.990 475 K HN 0.417 nan 8.250 nan 0.000 0.475 476 S N 2.373 117.993 115.700 -0.135 0.000 2.481 476 S HA 0.063 4.532 4.470 -0.002 0.000 0.276 476 S C 0.250 174.797 174.600 -0.088 0.000 1.247 476 S CA -0.426 57.720 58.200 -0.089 0.000 1.053 476 S CB 1.058 64.209 63.200 -0.081 0.000 0.925 476 S HN 0.610 nan 8.310 nan 0.000 0.491 477 S N 2.160 117.831 115.700 -0.049 0.000 2.575 477 S HA 0.129 4.598 4.470 -0.002 0.000 0.237 477 S C 0.484 175.076 174.600 -0.012 0.000 0.975 477 S CA -0.399 57.782 58.200 -0.031 0.000 0.960 477 S CB 0.066 63.252 63.200 -0.023 0.000 0.822 477 S HN 0.554 nan 8.310 nan 0.000 0.472 478 V N 2.037 121.943 119.914 -0.012 0.000 2.901 478 V HA 0.207 4.326 4.120 -0.002 0.000 0.307 478 V C 1.159 177.261 176.094 0.014 0.000 1.084 478 V CA -0.213 62.087 62.300 0.001 0.000 1.184 478 V CB 0.108 31.932 31.823 0.001 0.000 0.941 478 V HN 0.429 nan 8.190 nan 0.000 0.493 479 G N 3.511 112.321 108.800 0.016 0.000 2.356 479 G HA2 0.464 4.423 3.960 -0.002 0.000 0.300 479 G HA3 0.464 4.423 3.960 -0.002 0.000 0.300 479 G C -0.562 174.356 174.900 0.031 0.000 1.107 479 G CA -0.304 44.808 45.100 0.020 0.000 0.960 479 G HN 0.579 nan 8.290 nan 0.000 0.418 480 V N 3.818 123.773 119.914 0.069 0.000 2.406 480 V HA 0.128 4.247 4.120 -0.002 0.000 0.272 480 V C 0.021 176.146 176.094 0.052 0.000 1.043 480 V CA -0.868 61.493 62.300 0.102 0.000 0.915 480 V CB 1.512 33.436 31.823 0.169 0.000 0.988 480 V HN 0.733 nan 8.190 nan 0.000 0.466 481 D N 5.921 126.317 120.400 -0.007 0.000 2.336 481 D HA 0.238 4.877 4.640 -0.002 0.000 0.249 481 D C -0.676 175.611 176.300 -0.022 0.000 1.213 481 D CA -0.272 53.650 54.000 -0.131 0.000 0.870 481 D CB 0.529 41.291 40.800 -0.062 0.000 1.076 481 D HN 0.322 nan 8.370 nan 0.000 0.483 482 F N 2.740 122.737 119.950 0.079 0.000 2.495 482 F HA 0.652 5.177 4.527 -0.002 0.000 0.327 482 F C -2.444 173.449 175.800 0.156 0.000 1.103 482 F CA -2.795 55.288 58.000 0.139 0.000 0.949 482 F CB 0.525 39.637 39.000 0.187 0.000 1.142 482 F HN 0.018 nan 8.300 nan 0.000 0.457 483 P HA 0.175 nan 4.420 nan 0.000 0.274 483 P C -0.165 177.406 177.300 0.451 0.000 1.231 483 P CA -0.345 62.943 63.100 0.314 0.000 0.790 483 P CB 1.996 33.842 31.700 0.244 0.000 0.951 484 L N 0.998 122.414 121.223 0.321 0.000 2.269 484 L HA 0.024 4.362 4.340 -0.002 0.000 0.200 484 L C 2.466 179.550 176.870 0.356 0.000 1.069 484 L CA 1.677 56.721 54.840 0.340 0.000 0.804 484 L CB -0.985 41.225 42.059 0.253 0.000 0.987 484 L HN 0.260 nan 8.230 nan 0.000 0.468 485 Q N -0.163 119.802 119.800 0.275 0.000 2.107 485 Q HA 0.142 4.480 4.340 -0.002 0.000 0.195 485 Q C 0.547 176.683 176.000 0.227 0.000 0.964 485 Q CA 0.851 56.795 55.803 0.236 0.000 0.833 485 Q CB 0.210 29.049 28.738 0.168 0.000 0.910 485 Q HN 0.252 nan 8.270 nan 0.000 0.465 486 R N 1.271 121.886 120.500 0.191 0.000 2.335 486 R HA 0.303 4.642 4.340 -0.002 0.000 0.302 486 R C -0.941 175.438 176.300 0.132 0.000 1.147 486 R CA -0.535 55.651 56.100 0.143 0.000 1.111 486 R CB 0.608 30.956 30.300 0.081 0.000 1.122 486 R HN 0.021 nan 8.270 nan 0.000 0.557 487 L N 2.090 123.402 121.223 0.149 0.000 2.268 487 L HA 0.264 4.603 4.340 -0.002 0.000 0.289 487 L C -0.370 176.504 176.870 0.006 0.000 1.064 487 L CA 0.203 55.056 54.840 0.022 0.000 0.824 487 L CB 1.489 43.421 42.059 -0.211 0.000 1.202 487 L HN 0.277 nan 8.230 nan 0.000 0.433 488 S N 5.590 121.268 115.700 -0.037 0.000 2.422 488 S HA 0.398 4.867 4.470 -0.002 0.000 0.298 488 S C 0.474 175.014 174.600 -0.100 0.000 1.118 488 S CA -0.411 57.745 58.200 -0.072 0.000 1.083 488 S CB 0.858 64.015 63.200 -0.072 0.000 0.971 488 S HN 0.545 nan 8.310 nan 0.000 0.478 489 L N 3.776 124.922 121.223 -0.127 0.000 2.808 489 L HA 0.330 4.668 4.340 -0.002 0.000 0.246 489 L C 2.118 178.951 176.870 -0.061 0.000 1.153 489 L CA 0.369 55.177 54.840 -0.054 0.000 0.956 489 L CB -0.758 41.261 42.059 -0.067 0.000 1.270 489 L HN 0.814 nan 8.230 nan 0.000 0.528 490 G N -0.389 108.299 108.800 -0.186 0.000 2.485 490 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.221 490 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.221 490 G C 1.152 175.952 174.900 -0.165 0.000 1.115 490 G CA 0.841 45.836 45.100 -0.174 0.000 0.751 490 G HN 0.311 nan 8.290 nan 0.000 0.567 491 D N -0.182 120.003 120.400 -0.359 0.000 2.317 491 D HA 0.035 4.673 4.640 -0.002 0.000 0.211 491 D C 1.078 177.036 176.300 -0.571 0.000 0.966 491 D CA 0.342 54.011 54.000 -0.553 0.000 0.876 491 D CB -0.116 40.192 40.800 -0.819 0.000 0.927 491 D HN 0.440 nan 8.370 nan 0.000 0.519 492 F N 0.074 120.089 119.950 0.108 0.000 2.647 492 F HA 0.463 4.989 4.527 -0.002 0.000 0.300 492 F C 0.922 176.886 175.800 0.274 0.000 1.106 492 F CA -0.625 57.490 58.000 0.192 0.000 1.313 492 F CB -0.142 39.009 39.000 0.251 0.000 1.007 492 F HN -0.200 nan 8.300 nan 0.000 0.536 493 A N 0.012 123.041 122.820 0.348 0.000 2.352 493 A HA 0.895 5.214 4.320 -0.002 0.000 0.299 493 A C 0.153 177.852 177.584 0.193 0.000 1.160 493 A CA -0.091 52.177 52.037 0.386 0.000 0.933 493 A CB 0.747 20.024 19.000 0.462 0.000 1.387 493 A HN 0.177 nan 8.150 nan 0.000 0.487 500 P HA 0.585 nan 4.420 nan 0.000 0.275 500 P C -0.932 176.134 177.300 -0.390 0.000 1.228 500 P CA -0.564 62.221 63.100 -0.525 0.000 0.786 500 P CB 0.969 32.143 31.700 -0.877 0.000 0.927 501 V N 3.202 122.872 119.914 -0.407 0.000 2.482 501 V HA 0.303 4.422 4.120 -0.002 0.000 0.295 501 V C -0.912 175.023 176.094 -0.265 0.000 1.026 501 V CA -0.520 61.642 62.300 -0.229 0.000 0.856 501 V CB 0.794 32.537 31.823 -0.132 0.000 1.001 501 V HN 0.429 nan 8.190 nan 0.000 0.424 502 Y N 2.499 122.808 120.300 0.016 0.000 2.446 502 Y HA 0.574 5.123 4.550 -0.002 0.000 0.338 502 Y C 0.312 176.387 175.900 0.292 0.000 1.055 502 Y CA -0.415 57.776 58.100 0.152 0.000 1.101 502 Y CB 1.816 40.356 38.460 0.134 0.000 1.221 502 Y HN 0.522 nan 8.280 nan 0.000 0.460 503 Q N 2.638 122.753 119.800 0.525 0.000 2.316 503 Q HA 0.412 4.751 4.340 -0.002 0.000 0.264 503 Q C -1.608 174.693 176.000 0.502 0.000 0.987 503 Q CA -1.207 54.874 55.803 0.464 0.000 0.852 503 Q CB 1.701 30.613 28.738 0.290 0.000 1.287 503 Q HN 0.713 nan 8.270 nan 0.000 0.448 504 L N 5.043 126.458 121.223 0.320 0.000 2.360 504 L HA 0.119 4.458 4.340 -0.002 0.000 0.276 504 L C -0.384 176.650 176.870 0.273 0.000 1.121 504 L CA 0.546 55.321 54.840 -0.108 0.000 0.845 504 L CB 0.366 42.257 42.059 -0.280 0.000 1.143 504 L HN 0.767 nan 8.230 nan 0.000 0.452 505 Y N 3.436 123.804 120.300 0.114 0.000 2.423 505 Y HA 0.826 5.375 4.550 -0.002 0.000 0.257 505 Y C 0.141 176.093 175.900 0.086 0.000 1.087 505 Y CA -0.072 58.039 58.100 0.017 0.000 1.258 505 Y CB -0.072 38.375 38.460 -0.022 0.000 1.237 505 Y HN 0.581 nan 8.280 nan 0.000 0.517 506 A N 0.772 123.458 122.820 -0.223 0.000 2.594 506 A HA 0.713 5.032 4.320 -0.002 0.000 0.295 506 A C -2.248 175.382 177.584 0.077 0.000 1.071 506 A CA -0.665 51.346 52.037 -0.042 0.000 0.685 506 A CB 1.365 20.149 19.000 -0.359 0.000 1.285 506 A HN 0.279 nan 8.150 nan 0.000 0.405 507 L N 0.433 121.749 121.223 0.155 0.000 2.401 507 L HA 0.572 4.911 4.340 -0.002 0.000 0.266 507 L C -1.001 175.996 176.870 0.211 0.000 0.991 507 L CA -0.414 54.512 54.840 0.143 0.000 0.818 507 L CB 2.147 44.246 42.059 0.066 0.000 1.321 507 L HN 0.808 nan 8.230 nan 0.000 0.413 508 C N 2.864 122.326 119.300 0.270 0.000 2.295 508 C HA 0.399 4.858 4.460 -0.002 0.000 0.331 508 C C 0.124 175.334 174.990 0.366 0.000 1.280 508 C CA -0.654 58.560 59.018 0.326 0.000 1.746 508 C CB 0.147 28.110 27.740 0.371 0.000 2.328 508 C HN 0.654 nan 8.230 nan 0.000 0.521 509 N N 1.757 120.668 118.700 0.352 0.000 2.361 509 N HA 0.337 5.075 4.740 -0.002 0.000 0.302 509 N C -1.297 174.350 175.510 0.228 0.000 1.074 509 N CA -0.367 52.840 53.050 0.263 0.000 0.850 509 N CB 1.148 39.729 38.487 0.158 0.000 1.228 509 N HN 0.784 nan 8.380 nan 0.000 0.491 510 H N 0.735 119.791 119.070 -0.023 0.000 2.637 510 H HA 0.356 4.911 4.556 -0.002 0.000 0.363 510 H C -1.555 173.647 175.328 -0.210 0.000 1.131 510 H CA -0.285 55.571 56.048 -0.320 0.000 1.183 510 H CB 1.922 31.370 29.762 -0.523 0.000 1.637 510 H HN 0.425 nan 8.280 nan 0.000 0.531 511 S N 2.858 118.086 115.700 -0.787 0.000 2.614 511 S HA 0.659 5.128 4.470 -0.002 0.000 0.288 511 S C -0.121 174.192 174.600 -0.480 0.000 1.137 511 S CA 0.526 58.495 58.200 -0.385 0.000 0.992 511 S CB 0.830 63.926 63.200 -0.172 0.000 1.026 511 S HN 1.243 nan 8.310 nan 0.000 0.486 512 G N 3.314 112.012 108.800 -0.170 0.000 2.301 512 G HA2 0.106 4.065 3.960 -0.002 0.000 0.194 512 G HA3 0.106 4.065 3.960 -0.002 0.000 0.194 512 G C -0.060 174.790 174.900 -0.083 0.000 1.266 512 G CA 0.280 45.322 45.100 -0.096 0.000 1.210 512 G HN 1.823 nan 8.290 nan 0.000 0.524 513 S N -1.902 113.614 115.700 -0.305 0.000 3.137 513 S HA 0.689 5.158 4.470 -0.002 0.000 0.292 513 S C 1.386 175.865 174.600 -0.201 0.000 1.041 513 S CA 0.836 58.858 58.200 -0.297 0.000 0.956 513 S CB 1.013 63.943 63.200 -0.451 0.000 1.360 513 S HN 1.620 nan 8.310 nan 0.000 0.690 514 V N 0.854 120.708 119.914 -0.100 0.000 2.871 514 V HA 0.083 4.202 4.120 -0.002 0.000 0.256 514 V C 1.769 177.964 176.094 0.169 0.000 1.082 514 V CA 1.468 63.828 62.300 0.100 0.000 1.105 514 V CB -1.452 30.524 31.823 0.255 0.000 0.713 514 V HN 0.813 nan 8.190 nan 0.000 0.473 515 H N -0.779 118.196 119.070 -0.160 0.000 2.639 515 H HA 0.360 4.914 4.556 -0.002 0.000 0.267 515 H C 0.221 175.622 175.328 0.122 0.000 0.958 515 H CA 0.022 56.078 56.048 0.015 0.000 1.221 515 H CB 0.323 30.176 29.762 0.152 0.000 1.446 515 H HN 0.677 nan 8.280 nan 0.000 0.512 516 Y N -3.121 117.291 120.300 0.188 0.000 2.705 516 Y HA 0.678 5.227 4.550 -0.002 0.000 0.332 516 Y C 0.217 176.164 175.900 0.079 0.000 1.221 516 Y CA -1.119 57.052 58.100 0.119 0.000 1.059 516 Y CB 0.913 39.426 38.460 0.088 0.000 1.298 516 Y HN 0.158 nan 8.280 nan 0.000 0.459 517 G N 0.230 109.157 108.800 0.212 0.000 2.340 517 G HA2 0.321 4.280 3.960 -0.002 0.000 0.282 517 G HA3 0.321 4.280 3.960 -0.002 0.000 0.282 517 G C -2.557 172.310 174.900 -0.056 0.000 1.312 517 G CA -0.761 44.319 45.100 -0.033 0.000 0.942 517 G HN 1.154 nan 8.290 nan 0.000 0.495 518 H N -1.011 117.826 119.070 -0.389 0.000 2.637 518 H HA 0.771 5.326 4.556 -0.002 0.000 0.363 518 H C -1.396 173.719 175.328 -0.354 0.000 1.131 518 H CA -0.915 54.999 56.048 -0.223 0.000 1.183 518 H CB 1.321 31.027 29.762 -0.094 0.000 1.637 518 H HN 0.503 nan 8.280 nan 0.000 0.531 519 Y N 1.728 121.804 120.300 -0.373 0.000 2.361 519 Y HA 0.458 5.007 4.550 -0.002 0.000 0.332 519 Y C 0.634 176.226 175.900 -0.515 0.000 1.101 519 Y CA -0.245 57.687 58.100 -0.280 0.000 1.137 519 Y CB 1.936 40.395 38.460 -0.001 0.000 1.207 519 Y HN 0.708 nan 8.280 nan 0.000 0.463 520 T N -0.634 113.893 114.554 -0.044 0.000 2.887 520 T HA 0.937 5.286 4.350 -0.002 0.000 0.292 520 T C -0.919 173.868 174.700 0.144 0.000 1.087 520 T CA -1.075 61.034 62.100 0.015 0.000 1.009 520 T CB 1.836 70.720 68.868 0.027 0.000 1.203 520 T HN 0.772 nan 8.240 nan 0.000 0.518 521 A N 1.254 124.183 122.820 0.181 0.000 2.365 521 A HA 0.815 5.134 4.320 -0.002 0.000 0.318 521 A C -1.019 176.742 177.584 0.294 0.000 1.091 521 A CA -1.031 51.130 52.037 0.207 0.000 0.763 521 A CB 0.960 20.038 19.000 0.131 0.000 1.248 521 A HN 0.863 nan 8.150 nan 0.000 0.442 522 L N 1.218 122.612 121.223 0.285 0.000 2.325 522 L HA 0.551 4.889 4.340 -0.002 0.000 0.281 522 L C -0.969 176.224 176.870 0.538 0.000 1.004 522 L CA -0.416 54.657 54.840 0.388 0.000 0.823 522 L CB 1.545 43.759 42.059 0.259 0.000 1.236 522 L HN 0.671 nan 8.230 nan 0.000 0.415 523 C N 1.863 121.523 119.300 0.599 0.000 2.498 523 C HA 0.610 5.068 4.460 -0.002 0.000 0.316 523 C C 0.203 175.216 174.990 0.039 0.000 1.209 523 C CA -0.949 58.284 59.018 0.358 0.000 1.518 523 C CB 1.638 29.520 27.740 0.236 0.000 2.147 523 C HN 0.826 nan 8.230 nan 0.000 0.483 524 R N 1.604 121.712 120.500 -0.653 0.000 2.340 524 R HA 0.618 4.956 4.340 -0.002 0.000 0.300 524 R C -0.183 175.888 176.300 -0.382 0.000 1.069 524 R CA 0.236 55.648 56.100 -1.146 0.000 0.984 524 R CB -0.010 29.426 30.300 -1.439 0.000 1.003 524 R HN 1.038 nan 8.270 nan 0.000 0.459 525 C N 2.334 121.476 119.300 -0.263 0.000 3.108 525 C HA 0.448 4.906 4.460 -0.002 0.000 0.321 525 C C 1.016 175.957 174.990 -0.083 0.000 1.357 525 C CA -0.833 58.135 59.018 -0.083 0.000 1.562 525 C CB 1.988 29.753 27.740 0.041 0.000 2.003 525 C HN 0.839 nan 8.230 nan 0.000 0.460 526 Q N 0.412 120.196 119.800 -0.027 0.000 2.443 526 Q HA -0.089 4.249 4.340 -0.002 0.000 0.213 526 Q C 1.668 177.663 176.000 -0.008 0.000 0.982 526 Q CA 2.166 57.960 55.803 -0.015 0.000 0.894 526 Q CB -0.314 28.429 28.738 0.008 0.000 0.947 526 Q HN 1.022 nan 8.270 nan 0.000 0.480 527 T N -4.510 110.045 114.554 0.000 0.000 3.084 527 T HA 0.508 4.857 4.350 -0.002 0.000 0.270 527 T C 0.727 175.425 174.700 -0.004 0.000 1.008 527 T CA 0.271 62.377 62.100 0.011 0.000 0.900 527 T CB 1.038 69.924 68.868 0.029 0.000 1.084 527 T HN 0.353 nan 8.240 nan 0.000 0.538 528 G N 0.551 109.322 108.800 -0.048 0.000 2.295 528 G HA2 0.136 4.095 3.960 -0.002 0.000 0.195 528 G HA3 0.136 4.095 3.960 -0.002 0.000 0.195 528 G C -1.852 172.940 174.900 -0.180 0.000 1.269 528 G CA -0.819 44.250 45.100 -0.051 0.000 1.170 528 G HN 0.330 nan 8.290 nan 0.000 0.511 529 W N 0.266 121.490 121.300 -0.127 0.000 2.639 529 W HA 0.818 5.476 4.660 -0.002 0.000 0.347 529 W C 0.090 176.396 176.519 -0.355 0.000 1.067 529 W CA -0.290 57.004 57.345 -0.085 0.000 1.218 529 W CB 1.571 31.022 29.460 -0.014 0.000 1.393 529 W HN 0.714 nan 8.180 nan 0.000 0.557 530 H N -0.598 118.630 119.070 0.264 0.000 2.768 530 H HA 0.535 5.089 4.556 -0.002 0.000 0.371 530 H C -0.835 174.518 175.328 0.042 0.000 1.151 530 H CA -0.942 55.124 56.048 0.031 0.000 1.165 530 H CB 1.525 31.160 29.762 -0.211 0.000 1.722 530 H HN 0.060 nan 8.280 nan 0.000 0.543 531 V N 2.754 122.691 119.914 0.040 0.000 2.498 531 V HA 0.125 4.244 4.120 -0.002 0.000 0.279 531 V C -0.717 175.302 176.094 -0.125 0.000 1.048 531 V CA -0.456 61.876 62.300 0.053 0.000 0.967 531 V CB 0.032 31.885 31.823 0.050 0.000 0.988 531 V HN 0.652 nan 8.190 nan 0.000 0.473 532 Y N 3.830 124.200 120.300 0.117 0.000 2.478 532 Y HA 0.351 4.899 4.550 -0.002 0.000 0.329 532 Y C 1.067 177.012 175.900 0.075 0.000 0.967 532 Y CA -0.445 57.706 58.100 0.086 0.000 1.255 532 Y CB 0.749 39.249 38.460 0.067 0.000 1.103 532 Y HN 0.596 nan 8.280 nan 0.000 0.497 533 N N 1.394 120.198 118.700 0.173 0.000 2.158 533 N HA -0.110 4.629 4.740 -0.002 0.000 0.190 533 N C 0.527 176.155 175.510 0.197 0.000 1.060 533 N CA 1.753 54.908 53.050 0.176 0.000 0.872 533 N CB 0.356 38.946 38.487 0.171 0.000 1.055 533 N HN 0.663 nan 8.380 nan 0.000 0.452 534 D N -1.524 118.986 120.400 0.183 0.000 3.045 534 D HA 0.113 4.752 4.640 -0.002 0.000 0.196 534 D C 1.512 177.887 176.300 0.126 0.000 1.520 534 D CA 0.729 54.821 54.000 0.152 0.000 1.466 534 D CB -0.286 40.607 40.800 0.154 0.000 1.152 534 D HN 0.299 nan 8.370 nan 0.000 0.254 535 S N 0.134 115.893 115.700 0.100 0.000 2.558 535 S HA 0.091 4.559 4.470 -0.002 0.000 0.217 535 S C 1.051 175.694 174.600 0.072 0.000 0.975 535 S CA -0.005 58.243 58.200 0.079 0.000 0.912 535 S CB 0.492 63.727 63.200 0.058 0.000 0.776 535 S HN -0.013 nan 8.310 nan 0.000 0.526 536 R N 1.592 122.136 120.500 0.074 0.000 2.265 536 R HA 0.548 4.887 4.340 -0.002 0.000 0.319 536 R C -1.493 174.811 176.300 0.006 0.000 1.006 536 R CA -0.263 55.862 56.100 0.042 0.000 0.880 536 R CB 0.931 31.258 30.300 0.045 0.000 1.077 536 R HN 0.084 nan 8.270 nan 0.000 0.454 537 V N 4.285 124.170 119.914 -0.049 0.000 2.495 537 V HA 0.597 4.715 4.120 -0.002 0.000 0.298 537 V C -0.671 175.358 176.094 -0.108 0.000 1.031 537 V CA -0.593 61.593 62.300 -0.190 0.000 0.871 537 V CB 1.553 33.203 31.823 -0.288 0.000 0.988 537 V HN 0.997 nan 8.190 nan 0.000 0.432 538 S N 4.466 120.113 115.700 -0.088 0.000 2.546 538 S HA 0.787 5.256 4.470 -0.002 0.000 0.274 538 S C -3.265 171.362 174.600 0.045 0.000 1.121 538 S CA -1.780 56.421 58.200 0.001 0.000 0.887 538 S CB 2.458 65.656 63.200 -0.003 0.000 1.094 538 S HN 0.425 nan 8.310 nan 0.000 0.474 539 P HA 0.447 nan 4.420 nan 0.000 0.272 539 P C -1.013 176.245 177.300 -0.069 0.000 1.223 539 P CA -0.416 62.618 63.100 -0.110 0.000 0.784 539 P CB 0.780 32.431 31.700 -0.082 0.000 0.923 540 V N 1.428 121.294 119.914 -0.080 0.000 2.969 540 V HA 0.480 4.599 4.120 -0.002 0.000 0.304 540 V C -0.562 175.523 176.094 -0.014 0.000 1.192 540 V CA -0.547 61.738 62.300 -0.024 0.000 0.962 540 V CB 2.277 34.105 31.823 0.008 0.000 1.045 540 V HN 0.696 nan 8.190 nan 0.000 0.428 541 S N 3.260 118.943 115.700 -0.027 0.000 2.601 541 S HA 0.340 4.809 4.470 -0.002 0.000 0.271 541 S C 0.926 175.473 174.600 -0.089 0.000 1.305 541 S CA 0.563 58.747 58.200 -0.027 0.000 1.022 541 S CB 1.318 64.502 63.200 -0.026 0.000 0.940 541 S HN 0.890 nan 8.310 nan 0.000 0.525 542 E N 1.307 121.467 120.200 -0.067 0.000 2.086 542 E HA -0.306 4.042 4.350 -0.002 0.000 0.205 542 E C 1.799 178.295 176.600 -0.174 0.000 1.027 542 E CA 1.831 58.139 56.400 -0.155 0.000 0.830 542 E CB -0.231 29.462 29.700 -0.012 0.000 0.751 542 E HN 0.758 nan 8.360 nan 0.000 0.456 543 N N 0.385 119.027 118.700 -0.097 0.000 2.104 543 N HA -0.207 4.532 4.740 -0.002 0.000 0.190 543 N C 1.686 177.133 175.510 -0.105 0.000 1.024 543 N CA 1.596 54.592 53.050 -0.090 0.000 0.853 543 N CB -0.050 38.404 38.487 -0.055 0.000 1.008 543 N HN 0.259 nan 8.380 nan 0.000 0.424 544 Q N -0.516 119.226 119.800 -0.097 0.000 2.046 544 Q HA -0.047 4.292 4.340 -0.002 0.000 0.200 544 Q C 2.144 178.084 176.000 -0.100 0.000 0.975 544 Q CA 1.405 57.161 55.803 -0.079 0.000 0.836 544 Q CB -0.001 28.706 28.738 -0.052 0.000 0.896 544 Q HN 0.175 nan 8.270 nan 0.000 0.428 545 V N 1.165 120.966 119.914 -0.188 0.000 2.287 545 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 545 V C 2.294 178.316 176.094 -0.121 0.000 1.053 545 V CA 1.948 64.098 62.300 -0.250 0.000 1.027 545 V CB -1.118 30.266 31.823 -0.731 0.000 0.646 545 V HN 0.429 nan 8.190 nan 0.000 0.447 546 A N 0.588 123.287 122.820 -0.202 0.000 1.978 546 A HA -0.167 4.151 4.320 -0.002 0.000 0.220 546 A C 2.221 179.552 177.584 -0.422 0.000 1.170 546 A CA 2.159 54.030 52.037 -0.277 0.000 0.636 546 A CB -0.512 18.350 19.000 -0.231 0.000 0.810 546 A HN 0.717 nan 8.150 nan 0.000 0.448 547 S N -0.913 114.659 115.700 -0.215 0.000 2.572 547 S HA 0.314 4.783 4.470 -0.002 0.000 0.228 547 S C 0.471 175.042 174.600 -0.048 0.000 0.963 547 S CA -0.037 58.062 58.200 -0.168 0.000 0.939 547 S CB -0.078 63.053 63.200 -0.115 0.000 0.804 547 S HN 0.236 nan 8.310 nan 0.000 0.480 548 S N 2.391 118.120 115.700 0.048 0.000 2.584 548 S HA 0.143 4.612 4.470 -0.002 0.000 0.270 548 S C 0.135 174.867 174.600 0.220 0.000 1.346 548 S CA -0.394 57.889 58.200 0.139 0.000 1.018 548 S CB 0.544 63.853 63.200 0.181 0.000 0.899 548 S HN 0.580 nan 8.310 nan 0.000 0.542 549 E N 0.952 121.255 120.200 0.172 0.000 2.217 549 E HA 0.269 4.617 4.350 -0.002 0.000 0.279 549 E C 0.264 177.009 176.600 0.241 0.000 1.068 549 E CA -0.464 56.050 56.400 0.190 0.000 0.882 549 E CB 0.320 30.088 29.700 0.113 0.000 1.039 549 E HN 0.683 nan 8.360 nan 0.000 0.418 550 G N 3.435 112.418 108.800 0.305 0.000 2.370 550 G HA2 0.043 4.002 3.960 -0.002 0.000 0.272 550 G HA3 0.043 4.002 3.960 -0.002 0.000 0.272 550 G C -0.400 174.609 174.900 0.181 0.000 1.208 550 G CA -0.205 44.962 45.100 0.111 0.000 0.856 550 G HN 0.632 nan 8.290 nan 0.000 0.500 551 Y N 2.282 122.614 120.300 0.053 0.000 2.453 551 Y HA 0.342 4.891 4.550 -0.002 0.000 0.273 551 Y C 0.880 176.840 175.900 0.100 0.000 1.130 551 Y CA 0.230 58.387 58.100 0.095 0.000 1.271 551 Y CB 0.398 38.986 38.460 0.213 0.000 1.253 551 Y HN 0.295 nan 8.280 nan 0.000 0.512 552 V N 3.345 123.279 119.914 0.033 0.000 2.384 552 V HA 0.335 4.454 4.120 -0.002 0.000 0.287 552 V C -0.693 175.330 176.094 -0.118 0.000 1.020 552 V CA -0.810 61.410 62.300 -0.133 0.000 0.850 552 V CB 1.257 33.026 31.823 -0.089 0.000 0.987 552 V HN 0.093 nan 8.190 nan 0.000 0.436 553 L N 5.105 126.177 121.223 -0.251 0.000 2.313 553 L HA 0.584 4.923 4.340 -0.002 0.000 0.283 553 L C -1.012 175.665 176.870 -0.322 0.000 1.013 553 L CA -0.275 54.419 54.840 -0.244 0.000 0.816 553 L CB 1.562 43.513 42.059 -0.181 0.000 1.236 553 L HN 0.471 nan 8.230 nan 0.000 0.419 554 F N 2.685 122.433 119.950 -0.337 0.000 2.332 554 F HA 0.423 4.949 4.527 -0.002 0.000 0.368 554 F C -0.202 175.304 175.800 -0.491 0.000 1.110 554 F CA -0.365 57.398 58.000 -0.395 0.000 1.087 554 F CB 0.587 39.154 39.000 -0.721 0.000 1.235 554 F HN 0.233 nan 8.300 nan 0.000 0.470 555 Y N 1.816 122.185 120.300 0.114 0.000 2.457 555 Y HA 0.498 5.046 4.550 -0.002 0.000 0.333 555 Y C -0.094 176.146 175.900 0.567 0.000 1.119 555 Y CA -0.864 57.413 58.100 0.296 0.000 1.143 555 Y CB 1.730 40.245 38.460 0.092 0.000 1.230 555 Y HN 0.467 nan 8.280 nan 0.000 0.469 556 Q N 2.014 122.297 119.800 0.806 0.000 2.375 556 Q HA 0.546 4.885 4.340 -0.002 0.000 0.271 556 Q C -1.638 174.620 176.000 0.429 0.000 1.074 556 Q CA -0.975 55.169 55.803 0.569 0.000 0.808 556 Q CB 2.380 31.273 28.738 0.259 0.000 1.327 556 Q HN 0.644 nan 8.270 nan 0.000 0.441 557 L N 2.883 124.191 121.223 0.142 0.000 2.416 557 L HA 0.255 4.593 4.340 -0.002 0.000 0.272 557 L C -0.098 176.696 176.870 -0.127 0.000 1.161 557 L CA -0.013 54.667 54.840 -0.267 0.000 0.845 557 L CB 0.868 42.767 42.059 -0.267 0.000 1.119 557 L HN 0.719 nan 8.230 nan 0.000 0.464 558 M N 0.000 119.502 119.600 -0.164 0.000 2.572 558 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 558 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 558 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 558 M HN 0.000 nan 8.290 nan 0.000 0.411