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 2hd5_1_A DATA FIRST_RESID 211 DATA SEQUENCE QGLAGLRNLG NTCFMNSILQ CLSNTRELRD YCLRDXXXGS NAHTALVEEF DATA SEQUENCE AKLIQTIWTS SDVVSPSEFK TQRYAPRFVG YNQQDAQEFL RFLLDGLHNE DATA SEQUENCE VNREREDSRI GDLFVGQLKS SLTCTDCGYC STVFDPFWDL SLPIAXXVTL DATA SEQUENCE MDCMRLFTKE DVLDGDEKPT CCRRGRKRCI KKFSIQRFPK ILVLHLKRFS DATA SEQUENCE ESRXXIRTSK LTTFVNFPLD LDLREFASEN TNHXXAVYNL YAVSNHSGTT DATA SEQUENCE MGGHYTAYCR SPGTGEWHTF NDSSVTPMSS SQVRTSXXXX XXXXXXXXXX DATA SEQUENCE XDAYLLFYEL A 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 211 Q HA 0.000 nan 4.340 nan 0.000 0.214 211 Q C 0.000 175.771 176.000 -0.382 0.000 1.003 211 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 211 Q CB 0.000 28.692 28.738 -0.076 0.000 1.108 212 G N 1.253 109.602 108.800 -0.751 0.000 2.160 212 G HA2 -0.243 3.575 3.960 -0.236 0.000 0.251 212 G HA3 -0.243 3.575 3.960 -0.236 0.000 0.251 212 G C 0.197 174.620 174.900 -0.795 0.000 1.008 212 G CA 0.708 44.847 45.100 -1.603 0.000 0.724 212 G HN 0.338 nan 8.290 nan 0.000 0.514 213 L N -0.146 120.808 121.223 -0.448 0.000 2.872 213 L HA 0.555 4.754 4.340 -0.236 0.000 0.245 213 L C 1.550 178.320 176.870 -0.166 0.000 1.211 213 L CA 0.001 54.669 54.840 -0.286 0.000 1.013 213 L CB 0.163 41.983 42.059 -0.397 0.000 1.326 213 L HN 0.418 nan 8.230 nan 0.000 0.525 214 A N 0.523 123.242 122.820 -0.169 0.000 2.462 214 A HA 0.513 4.692 4.320 -0.236 0.000 0.243 214 A C 0.786 178.374 177.584 0.006 0.000 1.076 214 A CA 0.323 52.301 52.037 -0.099 0.000 0.773 214 A CB 0.196 19.117 19.000 -0.131 0.000 1.010 214 A HN 0.305 nan 8.150 nan 0.000 0.493 215 G N 0.252 109.062 108.800 0.016 0.000 2.528 215 G HA2 0.529 4.347 3.960 -0.236 0.000 0.289 215 G HA3 0.529 4.347 3.960 -0.236 0.000 0.289 215 G C -0.483 174.430 174.900 0.021 0.000 1.192 215 G CA -0.766 44.379 45.100 0.075 0.000 0.921 215 G HN 0.707 nan 8.290 nan 0.000 0.512 216 L N 0.290 121.527 121.223 0.024 0.000 2.307 216 L HA 0.447 4.646 4.340 -0.236 0.000 0.284 216 L C 0.839 177.711 176.870 0.002 0.000 1.023 216 L CA -0.859 53.972 54.840 -0.014 0.000 0.810 216 L CB 1.765 43.792 42.059 -0.053 0.000 1.231 216 L HN 0.533 nan 8.230 nan 0.000 0.423 217 R N 2.314 122.813 120.500 -0.002 0.000 2.522 217 R HA -0.017 4.181 4.340 -0.236 0.000 0.284 217 R C 0.057 176.361 176.300 0.007 0.000 1.032 217 R CA -0.234 55.870 56.100 0.006 0.000 1.049 217 R CB 0.338 30.642 30.300 0.007 0.000 0.956 217 R HN 0.535 nan 8.270 nan 0.000 0.422 218 N N 4.604 123.315 118.700 0.018 0.000 2.420 218 N HA 0.003 4.602 4.740 -0.236 0.000 0.262 218 N C 0.238 175.762 175.510 0.024 0.000 1.144 218 N CA 0.104 53.169 53.050 0.025 0.000 0.952 218 N CB 0.680 39.195 38.487 0.047 0.000 1.081 218 N HN 0.659 nan 8.380 nan 0.000 0.480 219 L N 2.270 123.520 121.223 0.044 0.000 2.591 219 L HA 0.332 4.531 4.340 -0.236 0.000 0.228 219 L C 0.813 177.696 176.870 0.022 0.000 1.133 219 L CA 0.005 54.877 54.840 0.054 0.000 0.880 219 L CB -0.416 41.738 42.059 0.158 0.000 1.033 219 L HN 0.797 nan 8.230 nan 0.000 0.450 220 G N 0.095 108.945 108.800 0.083 0.000 2.781 220 G HA2 -0.141 3.678 3.960 -0.236 0.000 0.468 220 G HA3 -0.141 3.678 3.960 -0.236 0.000 0.468 220 G C -0.004 175.052 174.900 0.260 0.000 1.186 220 G CA -0.526 44.636 45.100 0.104 0.000 1.220 220 G HN 0.305 nan 8.290 nan 0.000 0.564 221 N N -0.485 118.341 118.700 0.209 0.000 2.725 221 N HA -0.259 4.339 4.740 -0.236 0.000 0.249 221 N C 1.344 177.053 175.510 0.332 0.000 1.103 221 N CA 1.618 54.837 53.050 0.282 0.000 0.707 221 N CB -0.446 38.225 38.487 0.307 0.000 1.043 221 N HN 1.202 nan 8.380 nan 0.000 0.553 222 T N -5.154 109.479 114.554 0.131 0.000 3.223 222 T HA 0.249 4.457 4.350 -0.236 0.000 0.259 222 T C 1.427 175.908 174.700 -0.366 0.000 1.015 222 T CA -0.198 61.757 62.100 -0.242 0.000 0.908 222 T CB -0.110 68.621 68.868 -0.229 0.000 1.054 222 T HN 0.337 nan 8.240 nan 0.000 0.567 223 C N 1.584 120.869 119.300 -0.026 0.000 2.419 223 C HA 0.041 4.359 4.460 -0.236 0.000 0.281 223 C C 2.232 177.158 174.990 -0.106 0.000 1.336 223 C CA 0.448 59.480 59.018 0.025 0.000 1.770 223 C CB -1.717 26.190 27.740 0.278 0.000 1.929 223 C HN 0.889 nan 8.230 nan 0.000 0.509 224 F N 0.907 120.783 119.950 -0.124 0.000 2.171 224 F HA -0.164 4.220 4.527 -0.239 0.000 0.300 224 F C 2.229 177.717 175.800 -0.520 0.000 1.090 224 F CA 1.752 59.408 58.000 -0.574 0.000 1.293 224 F CB -1.037 37.675 39.000 -0.479 0.000 1.013 224 F HN 0.193 nan 8.300 nan 0.000 0.486 225 M N 0.874 119.520 119.600 -1.590 0.000 2.193 225 M HA -0.104 4.234 4.480 -0.236 0.000 0.265 225 M C 1.616 177.529 176.300 -0.645 0.000 1.071 225 M CA 1.693 56.078 55.300 -1.525 0.000 1.140 225 M CB -0.330 31.212 32.600 -1.765 0.000 1.369 225 M HN 0.119 nan 8.290 nan 0.000 0.423 226 N N 0.310 118.732 118.700 -0.463 0.000 2.188 226 N HA -0.141 4.457 4.740 -0.236 0.000 0.184 226 N C 1.845 177.255 175.510 -0.168 0.000 1.018 226 N CA 1.633 54.539 53.050 -0.240 0.000 0.858 226 N CB -0.583 37.817 38.487 -0.145 0.000 0.989 226 N HN 0.413 nan 8.380 nan 0.000 0.426 227 S N 0.686 116.300 115.700 -0.142 0.000 2.359 227 S HA -0.054 4.274 4.470 -0.236 0.000 0.224 227 S C 1.850 176.407 174.600 -0.072 0.000 1.035 227 S CA 0.714 58.876 58.200 -0.064 0.000 1.018 227 S CB -0.114 63.088 63.200 0.004 0.000 0.876 227 S HN 0.104 nan 8.310 nan 0.000 0.448 228 I N 1.621 122.172 120.570 -0.031 0.000 2.252 228 I HA -0.076 3.953 4.170 -0.236 0.000 0.245 228 I C 2.319 178.449 176.117 0.022 0.000 1.102 228 I CA 1.042 62.391 61.300 0.080 0.000 1.385 228 I CB -1.423 36.774 38.000 0.328 0.000 1.064 228 I HN 0.366 nan 8.210 nan 0.000 0.414 229 L N -0.019 121.206 121.223 0.003 0.000 2.083 229 L HA -0.218 3.980 4.340 -0.236 0.000 0.209 229 L C 2.699 179.487 176.870 -0.136 0.000 1.083 229 L CA 1.098 55.915 54.840 -0.038 0.000 0.752 229 L CB -0.580 41.387 42.059 -0.154 0.000 0.899 229 L HN 0.292 nan 8.230 nan 0.000 0.433 230 Q N -0.699 118.955 119.800 -0.243 0.000 2.119 230 Q HA -0.181 4.018 4.340 -0.236 0.000 0.201 230 Q C 2.488 178.287 176.000 -0.335 0.000 0.972 230 Q CA 1.628 57.178 55.803 -0.422 0.000 0.847 230 Q CB -0.657 27.655 28.738 -0.710 0.000 0.903 230 Q HN 0.576 nan 8.270 nan 0.000 0.433 231 C N 0.591 119.698 119.300 -0.322 0.000 2.429 231 C HA -0.105 4.214 4.460 -0.236 0.000 0.277 231 C C 2.839 177.665 174.990 -0.273 0.000 1.262 231 C CA 0.509 59.237 59.018 -0.484 0.000 1.733 231 C CB -1.170 25.942 27.740 -1.047 0.000 2.010 231 C HN 0.425 nan 8.230 nan 0.000 0.483 232 L N 0.366 121.526 121.223 -0.106 0.000 2.109 232 L HA -0.106 4.093 4.340 -0.236 0.000 0.207 232 L C 2.746 179.711 176.870 0.159 0.000 1.086 232 L CA 1.489 56.413 54.840 0.141 0.000 0.760 232 L CB -0.835 41.399 42.059 0.291 0.000 0.910 232 L HN 0.345 nan 8.230 nan 0.000 0.437 233 S N 0.339 116.087 115.700 0.079 0.000 2.383 233 S HA -0.162 4.167 4.470 -0.236 0.000 0.229 233 S C 1.559 176.307 174.600 0.247 0.000 1.030 233 S CA 1.444 59.739 58.200 0.157 0.000 1.002 233 S CB -0.206 63.034 63.200 0.067 0.000 0.829 233 S HN 0.470 nan 8.310 nan 0.000 0.467 234 N N 0.819 119.607 118.700 0.148 0.000 2.268 234 N HA 0.079 4.678 4.740 -0.236 0.000 0.204 234 N C -0.615 174.911 175.510 0.028 0.000 1.124 234 N CA 0.160 53.305 53.050 0.159 0.000 0.838 234 N CB 0.472 39.058 38.487 0.165 0.000 0.994 234 N HN 0.274 nan 8.380 nan 0.000 0.489 235 T N 1.313 115.885 114.554 0.029 0.000 2.776 235 T HA 0.113 4.322 4.350 -0.236 0.000 0.292 235 T C 1.468 176.041 174.700 -0.212 0.000 0.921 235 T CA -0.293 61.715 62.100 -0.154 0.000 1.038 235 T CB 1.640 70.584 68.868 0.128 0.000 0.910 235 T HN 0.179 nan 8.240 nan 0.000 0.536 236 R N 2.586 122.874 120.500 -0.352 0.000 2.094 236 R HA -0.173 4.026 4.340 -0.236 0.000 0.239 236 R C 1.554 177.730 176.300 -0.206 0.000 1.137 236 R CA 1.823 57.753 56.100 -0.283 0.000 0.943 236 R CB -0.002 30.127 30.300 -0.284 0.000 0.850 236 R HN 0.425 nan 8.270 nan 0.000 0.433 237 E N 0.490 120.582 120.200 -0.180 0.000 2.153 237 E HA -0.153 4.056 4.350 -0.236 0.000 0.194 237 E C 1.659 178.233 176.600 -0.043 0.000 0.988 237 E CA 0.732 57.061 56.400 -0.118 0.000 0.811 237 E CB -0.194 29.420 29.700 -0.143 0.000 0.746 237 E HN 0.242 nan 8.360 nan 0.000 0.466 238 L N 0.595 121.805 121.223 -0.023 0.000 2.072 238 L HA -0.042 4.156 4.340 -0.236 0.000 0.205 238 L C 2.241 179.205 176.870 0.156 0.000 1.079 238 L CA 1.686 56.597 54.840 0.117 0.000 0.752 238 L CB -0.364 41.819 42.059 0.207 0.000 0.906 238 L HN -0.017 nan 8.230 nan 0.000 0.436 239 R N -0.402 120.106 120.500 0.013 0.000 2.082 239 R HA -0.190 4.008 4.340 -0.236 0.000 0.234 239 R C 1.894 178.125 176.300 -0.115 0.000 1.136 239 R CA 2.080 58.118 56.100 -0.104 0.000 0.935 239 R CB -0.515 29.578 30.300 -0.346 0.000 0.842 239 R HN 0.369 nan 8.270 nan 0.000 0.430 240 D N -0.230 120.090 120.400 -0.134 0.000 2.133 240 D HA -0.228 4.271 4.640 -0.236 0.000 0.195 240 D C 1.637 177.945 176.300 0.013 0.000 0.997 240 D CA 1.338 55.282 54.000 -0.093 0.000 0.840 240 D CB -0.586 40.162 40.800 -0.087 0.000 0.947 240 D HN 0.331 nan 8.370 nan 0.000 0.452 241 Y N 1.123 121.396 120.300 -0.046 0.000 2.165 241 Y HA -0.293 4.115 4.550 -0.236 0.000 0.286 241 Y C 2.367 178.278 175.900 0.018 0.000 1.155 241 Y CA 1.165 59.265 58.100 -0.000 0.000 1.164 241 Y CB -0.480 38.003 38.460 0.038 0.000 0.978 241 Y HN 0.035 nan 8.280 nan 0.000 0.513 242 C N 0.006 119.342 119.300 0.060 0.000 2.457 242 C HA -0.063 4.256 4.460 -0.236 0.000 0.278 242 C C 2.261 177.208 174.990 -0.071 0.000 1.309 242 C CA 0.483 59.487 59.018 -0.024 0.000 1.735 242 C CB -1.394 26.362 27.740 0.028 0.000 1.992 242 C HN 0.456 nan 8.230 nan 0.000 0.493 243 L N 0.750 121.930 121.223 -0.070 0.000 2.801 243 L HA 0.100 4.298 4.340 -0.236 0.000 0.250 243 L C 1.615 178.443 176.870 -0.070 0.000 1.222 243 L CA 0.707 55.505 54.840 -0.071 0.000 1.054 243 L CB -0.749 41.248 42.059 -0.104 0.000 1.330 243 L HN 0.506 nan 8.230 nan 0.000 0.426 244 R N -1.857 118.625 120.500 -0.030 0.000 1.422 244 R HA -0.128 4.070 4.340 -0.236 0.000 0.153 244 R C -0.239 176.073 176.300 0.021 0.000 0.806 244 R CA 0.457 56.555 56.100 -0.003 0.000 1.868 244 R CB -0.535 29.765 30.300 -0.001 0.000 0.905 244 R HN 0.276 nan 8.270 nan 0.000 0.617 250 S N -0.077 115.639 115.700 0.025 0.000 2.496 250 S HA 0.073 4.402 4.470 -0.236 0.000 0.224 250 S C 1.036 175.678 174.600 0.071 0.000 0.996 250 S CA 1.256 59.480 58.200 0.040 0.000 0.927 250 S CB -0.205 63.019 63.200 0.039 0.000 0.774 250 S HN 0.938 nan 8.310 nan 0.000 0.524 251 N N -0.457 118.304 118.700 0.102 0.000 3.506 251 N HA 0.551 5.150 4.740 -0.236 0.000 0.331 251 N C 0.044 175.620 175.510 0.110 0.000 1.631 251 N CA -0.219 52.907 53.050 0.126 0.000 0.786 251 N CB 0.065 38.673 38.487 0.202 0.000 2.023 251 N HN -0.137 nan 8.380 nan 0.000 0.621 252 A N -1.879 120.990 122.820 0.082 0.000 2.218 252 A HA 0.110 4.288 4.320 -0.236 0.000 0.209 252 A C -0.062 177.459 177.584 -0.104 0.000 1.168 252 A CA 0.218 52.224 52.037 -0.051 0.000 0.804 252 A CB -0.937 17.979 19.000 -0.140 0.000 0.834 252 A HN 0.563 nan 8.150 nan 0.000 0.482 253 H N 0.279 119.385 119.070 0.059 0.000 2.646 253 H HA 0.261 4.675 4.556 -0.236 0.000 0.325 253 H C 0.720 176.112 175.328 0.106 0.000 1.075 253 H CA 1.171 57.269 56.048 0.082 0.000 1.421 253 H CB 1.037 30.859 29.762 0.100 0.000 1.461 253 H HN 0.330 nan 8.280 nan 0.000 0.525 254 T N -1.479 113.183 114.554 0.179 0.000 3.144 254 T HA 0.256 4.464 4.350 -0.236 0.000 0.290 254 T C 1.580 176.380 174.700 0.167 0.000 0.966 254 T CA 0.115 62.308 62.100 0.155 0.000 0.907 254 T CB 0.162 69.087 68.868 0.096 0.000 1.152 254 T HN 0.507 nan 8.240 nan 0.000 0.532 255 A N 1.283 124.219 122.820 0.195 0.000 2.066 255 A HA 0.318 4.497 4.320 -0.236 0.000 0.218 255 A C 2.046 179.744 177.584 0.189 0.000 1.157 255 A CA 0.923 53.061 52.037 0.169 0.000 0.670 255 A CB -0.536 18.558 19.000 0.156 0.000 0.804 255 A HN 0.457 nan 8.150 nan 0.000 0.453 256 L N -0.593 120.761 121.223 0.217 0.000 2.023 256 L HA -0.032 4.167 4.340 -0.236 0.000 0.205 256 L C 2.342 179.367 176.870 0.259 0.000 1.073 256 L CA 2.010 56.971 54.840 0.201 0.000 0.745 256 L CB -0.598 41.549 42.059 0.148 0.000 0.900 256 L HN 0.145 nan 8.230 nan 0.000 0.435 257 V N -0.274 119.765 119.914 0.208 0.000 2.407 257 V HA -0.301 3.677 4.120 -0.236 0.000 0.248 257 V C 2.420 178.681 176.094 0.279 0.000 1.055 257 V CA 2.233 64.687 62.300 0.256 0.000 1.049 257 V CB -0.289 31.649 31.823 0.191 0.000 0.662 257 V HN 0.655 nan 8.190 nan 0.000 0.455 258 E N -0.635 119.689 120.200 0.207 0.000 2.051 258 E HA -0.196 4.012 4.350 -0.236 0.000 0.192 258 E C 2.268 178.979 176.600 0.185 0.000 0.991 258 E CA 1.519 58.016 56.400 0.162 0.000 0.799 258 E CB -0.104 29.669 29.700 0.122 0.000 0.748 258 E HN 0.577 nan 8.360 nan 0.000 0.449 259 E N 0.104 120.449 120.200 0.243 0.000 2.158 259 E HA -0.115 4.094 4.350 -0.236 0.000 0.191 259 E C 1.811 178.615 176.600 0.340 0.000 0.982 259 E CA 0.387 56.947 56.400 0.266 0.000 0.823 259 E CB -0.213 29.664 29.700 0.296 0.000 0.766 259 E HN 0.218 nan 8.360 nan 0.000 0.468 260 F N 1.973 122.121 119.950 0.330 0.000 2.102 260 F HA -0.170 4.215 4.527 -0.237 0.000 0.298 260 F C 2.220 178.082 175.800 0.103 0.000 1.105 260 F CA 1.671 59.808 58.000 0.229 0.000 1.239 260 F CB -0.342 38.815 39.000 0.262 0.000 0.991 260 F HN -0.018 nan 8.300 nan 0.000 0.474 261 A N 0.203 123.079 122.820 0.093 0.000 1.930 261 A HA -0.178 4.000 4.320 -0.236 0.000 0.217 261 A C 2.204 179.742 177.584 -0.077 0.000 1.175 261 A CA 1.769 53.785 52.037 -0.036 0.000 0.627 261 A CB -0.656 18.394 19.000 0.084 0.000 0.815 261 A HN 0.487 nan 8.150 nan 0.000 0.443 262 K N -0.860 119.534 120.400 -0.010 0.000 2.148 262 K HA -0.049 4.130 4.320 -0.236 0.000 0.204 262 K C 1.824 178.394 176.600 -0.049 0.000 1.050 262 K CA 1.082 57.364 56.287 -0.009 0.000 0.942 262 K CB -0.288 32.232 32.500 0.033 0.000 0.724 262 K HN 0.361 nan 8.250 nan 0.000 0.446 263 L N 1.336 122.500 121.223 -0.098 0.000 2.017 263 L HA -0.167 4.031 4.340 -0.236 0.000 0.208 263 L C 1.856 178.611 176.870 -0.192 0.000 1.073 263 L CA 1.591 56.339 54.840 -0.154 0.000 0.745 263 L CB -0.313 41.602 42.059 -0.241 0.000 0.894 263 L HN 0.089 nan 8.230 nan 0.000 0.432 264 I N -0.595 119.801 120.570 -0.290 0.000 2.226 264 I HA -0.277 3.752 4.170 -0.236 0.000 0.245 264 I C 2.537 178.686 176.117 0.052 0.000 1.100 264 I CA 1.253 62.468 61.300 -0.142 0.000 1.374 264 I CB -1.473 36.392 38.000 -0.225 0.000 1.057 264 I HN 0.427 nan 8.210 nan 0.000 0.413 265 Q N -0.117 119.680 119.800 -0.004 0.000 2.170 265 Q HA -0.154 4.045 4.340 -0.236 0.000 0.203 265 Q C 2.128 178.156 176.000 0.046 0.000 0.976 265 Q CA 2.002 57.832 55.803 0.045 0.000 0.858 265 Q CB -0.257 28.485 28.738 0.008 0.000 0.907 265 Q HN 0.480 nan 8.270 nan 0.000 0.433 266 T N 0.615 115.167 114.554 -0.002 0.000 2.896 266 T HA -0.009 4.200 4.350 -0.236 0.000 0.263 266 T C 1.789 176.459 174.700 -0.050 0.000 1.050 266 T CA 0.662 62.750 62.100 -0.020 0.000 1.140 266 T CB -0.053 68.796 68.868 -0.032 0.000 0.877 266 T HN 0.188 nan 8.240 nan 0.000 0.457 267 I N -0.706 119.812 120.570 -0.087 0.000 2.286 267 I HA -0.149 3.879 4.170 -0.236 0.000 0.248 267 I C 1.742 177.657 176.117 -0.337 0.000 1.115 267 I CA 1.340 62.509 61.300 -0.218 0.000 1.392 267 I CB -0.167 37.663 38.000 -0.283 0.000 1.065 267 I HN 0.326 nan 8.210 nan 0.000 0.418 268 W N 0.146 121.407 121.300 -0.064 0.000 3.290 268 W HA 0.013 4.531 4.660 -0.237 0.000 0.287 268 W C 2.003 178.498 176.519 -0.039 0.000 1.288 268 W CA 0.721 58.036 57.345 -0.050 0.000 1.725 268 W CB 0.018 29.444 29.460 -0.057 0.000 1.103 268 W HN 0.117 nan 8.180 nan 0.000 0.670 269 T N -4.354 110.247 114.554 0.078 0.000 3.129 269 T HA 0.309 4.518 4.350 -0.236 0.000 0.267 269 T C 0.574 175.270 174.700 -0.007 0.000 1.018 269 T CA -0.216 61.910 62.100 0.044 0.000 0.903 269 T CB 0.060 68.951 68.868 0.038 0.000 1.067 269 T HN -0.258 nan 8.240 nan 0.000 0.549 270 S N 1.127 116.795 115.700 -0.054 0.000 2.713 270 S HA 0.589 4.918 4.470 -0.236 0.000 0.283 270 S C 1.274 175.826 174.600 -0.081 0.000 1.161 270 S CA -0.256 57.901 58.200 -0.071 0.000 0.999 270 S CB 1.807 64.948 63.200 -0.097 0.000 1.039 270 S HN 0.525 nan 8.310 nan 0.000 0.548 271 S N 0.478 116.136 115.700 -0.069 0.000 2.620 271 S HA 0.331 4.660 4.470 -0.236 0.000 0.234 271 S C -0.629 173.921 174.600 -0.084 0.000 1.064 271 S CA 0.143 58.303 58.200 -0.067 0.000 0.920 271 S CB -0.051 63.123 63.200 -0.043 0.000 0.826 271 S HN 0.696 nan 8.310 nan 0.000 0.557 272 D N -0.944 119.424 120.400 -0.053 0.000 10.034 272 D HA 0.068 4.567 4.640 -0.236 0.000 0.284 272 D C -1.779 174.498 176.300 -0.039 0.000 2.848 272 D CA 0.029 54.003 54.000 -0.044 0.000 2.733 272 D CB 0.166 40.934 40.800 -0.053 0.000 2.132 272 D HN 0.303 nan 8.370 nan 0.000 0.914 273 V N 1.329 121.226 119.914 -0.027 0.000 2.495 273 V HA 0.652 4.631 4.120 -0.236 0.000 0.298 273 V C 0.286 176.367 176.094 -0.022 0.000 1.031 273 V CA -0.753 61.535 62.300 -0.020 0.000 0.871 273 V CB 1.923 33.740 31.823 -0.010 0.000 0.988 273 V HN 0.396 nan 8.190 nan 0.000 0.432 274 V N 3.240 123.138 119.914 -0.027 0.000 2.483 274 V HA 0.458 4.437 4.120 -0.236 0.000 0.295 274 V C 0.361 176.445 176.094 -0.016 0.000 1.035 274 V CA -0.293 61.990 62.300 -0.028 0.000 0.896 274 V CB 2.055 33.847 31.823 -0.052 0.000 0.986 274 V HN 0.893 nan 8.190 nan 0.000 0.447 275 S N 5.584 121.284 115.700 -0.001 0.000 2.452 275 S HA 0.449 4.777 4.470 -0.236 0.000 0.284 275 S C -1.659 172.963 174.600 0.036 0.000 1.171 275 S CA -1.246 56.965 58.200 0.018 0.000 1.064 275 S CB 1.198 64.415 63.200 0.027 0.000 0.967 275 S HN 0.690 nan 8.310 nan 0.000 0.484 276 P HA 0.203 nan 4.420 nan 0.000 0.249 276 P C 0.865 178.280 177.300 0.192 0.000 1.544 276 P CA -0.116 63.052 63.100 0.113 0.000 0.932 276 P CB 0.279 32.019 31.700 0.067 0.000 1.524 277 S N 1.167 116.947 115.700 0.134 0.000 2.348 277 S HA -0.172 4.156 4.470 -0.236 0.000 0.221 277 S C 1.738 176.420 174.600 0.136 0.000 1.033 277 S CA 1.535 59.815 58.200 0.133 0.000 1.010 277 S CB -0.306 62.953 63.200 0.098 0.000 0.891 277 S HN 0.242 nan 8.310 nan 0.000 0.442 278 E N -0.063 120.217 120.200 0.133 0.000 2.085 278 E HA -0.167 4.041 4.350 -0.236 0.000 0.194 278 E C 1.764 178.454 176.600 0.150 0.000 0.994 278 E CA 1.537 58.011 56.400 0.124 0.000 0.801 278 E CB -0.320 29.451 29.700 0.120 0.000 0.743 278 E HN 0.662 nan 8.360 nan 0.000 0.453 279 F N 2.063 122.065 119.950 0.088 0.000 2.102 279 F HA -0.185 4.200 4.527 -0.236 0.000 0.298 279 F C 2.191 178.071 175.800 0.133 0.000 1.105 279 F CA 1.687 59.760 58.000 0.123 0.000 1.239 279 F CB -0.033 39.042 39.000 0.126 0.000 0.991 279 F HN -0.221 nan 8.300 nan 0.000 0.474 280 K N -0.363 120.048 120.400 0.018 0.000 2.103 280 K HA -0.162 4.017 4.320 -0.236 0.000 0.207 280 K C 1.909 178.447 176.600 -0.103 0.000 1.048 280 K CA 1.921 58.162 56.287 -0.075 0.000 0.930 280 K CB -0.402 32.146 32.500 0.080 0.000 0.716 280 K HN 0.293 nan 8.250 nan 0.000 0.444 281 T N 1.431 115.964 114.554 -0.035 0.000 2.759 281 T HA -0.097 4.111 4.350 -0.236 0.000 0.269 281 T C 0.450 175.122 174.700 -0.047 0.000 1.042 281 T CA 0.960 63.051 62.100 -0.015 0.000 1.140 281 T CB -0.033 68.849 68.868 0.024 0.000 0.864 281 T HN 0.259 nan 8.240 nan 0.000 0.455 282 Q N 1.661 121.403 119.800 -0.096 0.000 2.664 282 Q HA 0.256 4.454 4.340 -0.236 0.000 0.223 282 Q C 0.909 176.877 176.000 -0.054 0.000 1.298 282 Q CA 0.109 55.877 55.803 -0.059 0.000 0.965 282 Q CB -0.012 28.714 28.738 -0.020 0.000 1.510 282 Q HN 0.680 nan 8.270 nan 0.000 0.567 283 R N -0.419 120.044 120.500 -0.061 0.000 3.385 283 R HA -0.303 3.895 4.340 -0.236 0.000 0.368 283 R C -0.104 176.020 176.300 -0.293 0.000 0.508 283 R CA 1.465 57.454 56.100 -0.184 0.000 1.497 283 R CB -1.659 28.501 30.300 -0.234 0.000 1.814 283 R HN 0.416 nan 8.270 nan 0.000 0.356 284 Y N 0.471 120.721 120.300 -0.082 0.000 2.243 284 Y HA 0.355 4.763 4.550 -0.236 0.000 0.293 284 Y C 1.522 177.366 175.900 -0.093 0.000 1.124 284 Y CA 1.410 59.474 58.100 -0.060 0.000 1.159 284 Y CB 0.448 38.905 38.460 -0.005 0.000 1.008 284 Y HN 0.412 nan 8.280 nan 0.000 0.527 285 A N 0.151 122.984 122.820 0.022 0.000 2.709 285 A HA 0.378 4.556 4.320 -0.236 0.000 0.332 285 A C -2.122 175.302 177.584 -0.267 0.000 1.241 285 A CA -1.333 50.539 52.037 -0.274 0.000 0.782 285 A CB 0.295 19.078 19.000 -0.362 0.000 1.109 285 A HN -0.035 nan 8.150 nan 0.000 0.472 286 P HA -0.199 nan 4.420 nan 0.000 0.223 286 P C 1.437 178.567 177.300 -0.282 0.000 1.144 286 P CA 0.773 63.746 63.100 -0.212 0.000 0.783 286 P CB 0.086 31.678 31.700 -0.180 0.000 0.771 287 R N -0.072 120.132 120.500 -0.493 0.000 2.170 287 R HA -0.126 4.073 4.340 -0.236 0.000 0.242 287 R C 1.505 177.489 176.300 -0.525 0.000 1.145 287 R CA 1.477 57.215 56.100 -0.603 0.000 0.984 287 R CB -0.982 28.748 30.300 -0.950 0.000 0.869 287 R HN 0.175 nan 8.270 nan 0.000 0.455 288 F N -1.033 118.861 119.950 -0.093 0.000 2.693 288 F HA 0.125 4.510 4.527 -0.237 0.000 0.303 288 F C 1.683 177.427 175.800 -0.093 0.000 1.097 288 F CA -0.590 57.399 58.000 -0.018 0.000 1.330 288 F CB 0.515 39.583 39.000 0.114 0.000 1.067 288 F HN -0.157 nan 8.300 nan 0.000 0.565 289 V N 0.412 120.308 119.914 -0.030 0.000 2.332 289 V HA -0.215 3.764 4.120 -0.236 0.000 0.248 289 V C 2.123 178.082 176.094 -0.224 0.000 1.055 289 V CA 1.880 64.120 62.300 -0.100 0.000 1.038 289 V CB -1.025 30.743 31.823 -0.092 0.000 0.651 289 V HN 0.432 nan 8.190 nan 0.000 0.450 290 G N -2.229 106.463 108.800 -0.180 0.000 2.679 290 G HA2 0.120 3.938 3.960 -0.236 0.000 0.202 290 G HA3 0.120 3.938 3.960 -0.236 0.000 0.202 290 G C -0.364 174.210 174.900 -0.543 0.000 1.566 290 G CA -0.064 44.886 45.100 -0.251 0.000 1.074 290 G HN 0.383 nan 8.290 nan 0.000 0.564 291 Y N 0.068 120.436 120.300 0.114 0.000 2.658 291 Y HA 0.304 4.712 4.550 -0.237 0.000 0.273 291 Y C 0.537 176.524 175.900 0.145 0.000 0.992 291 Y CA -0.641 57.543 58.100 0.139 0.000 1.105 291 Y CB 0.032 38.551 38.460 0.099 0.000 1.188 291 Y HN 0.277 nan 8.280 nan 0.000 0.616 292 N N 0.459 119.277 118.700 0.197 0.000 2.463 292 N HA 0.262 4.860 4.740 -0.236 0.000 0.270 292 N C -0.458 175.161 175.510 0.181 0.000 1.205 292 N CA -0.815 52.329 53.050 0.157 0.000 0.974 292 N CB 0.816 39.350 38.487 0.077 0.000 1.197 292 N HN 0.258 nan 8.380 nan 0.000 0.504 293 Q N 1.272 121.160 119.800 0.146 0.000 2.327 293 Q HA 0.181 4.380 4.340 -0.236 0.000 0.254 293 Q C -0.536 175.445 176.000 -0.032 0.000 0.952 293 Q CA 0.112 56.006 55.803 0.152 0.000 0.884 293 Q CB 0.900 29.747 28.738 0.182 0.000 1.224 293 Q HN 0.398 nan 8.270 nan 0.000 0.422 294 Q N 0.722 120.367 119.800 -0.258 0.000 2.565 294 Q HA 0.247 4.446 4.340 -0.236 0.000 0.294 294 Q C -1.344 174.483 176.000 -0.288 0.000 1.005 294 Q CA -0.647 54.856 55.803 -0.500 0.000 0.771 294 Q CB 1.681 29.693 28.738 -1.210 0.000 1.486 294 Q HN 0.646 nan 8.270 nan 0.000 0.422 295 D N 0.145 120.506 120.400 -0.065 0.000 2.277 295 D HA 0.340 4.838 4.640 -0.236 0.000 0.249 295 D C 0.359 176.785 176.300 0.210 0.000 1.134 295 D CA 0.090 54.212 54.000 0.204 0.000 0.863 295 D CB 1.704 42.664 40.800 0.268 0.000 1.143 295 D HN 0.606 nan 8.370 nan 0.000 0.458 296 A N 4.219 127.165 122.820 0.210 0.000 1.969 296 A HA -0.183 3.996 4.320 -0.236 0.000 0.218 296 A C 1.920 179.627 177.584 0.204 0.000 1.169 296 A CA 1.035 53.145 52.037 0.121 0.000 0.635 296 A CB -0.287 18.616 19.000 -0.161 0.000 0.810 296 A HN 0.710 nan 8.150 nan 0.000 0.445 297 Q N -0.257 119.613 119.800 0.115 0.000 2.083 297 Q HA -0.179 4.020 4.340 -0.236 0.000 0.198 297 Q C 1.992 177.965 176.000 -0.045 0.000 0.969 297 Q CA 1.691 57.400 55.803 -0.157 0.000 0.838 297 Q CB -0.169 28.165 28.738 -0.672 0.000 0.900 297 Q HN 0.818 nan 8.270 nan 0.000 0.436 298 E N -0.470 119.803 120.200 0.122 0.000 2.097 298 E HA -0.211 3.998 4.350 -0.236 0.000 0.196 298 E C 1.807 178.687 176.600 0.468 0.000 1.000 298 E CA 1.307 57.866 56.400 0.266 0.000 0.804 298 E CB -0.274 29.644 29.700 0.363 0.000 0.740 298 E HN 0.327 nan 8.360 nan 0.000 0.454 299 F N 1.004 121.149 119.950 0.325 0.000 2.134 299 F HA -0.166 4.219 4.527 -0.237 0.000 0.299 299 F C 1.998 177.869 175.800 0.118 0.000 1.097 299 F CA 1.331 59.456 58.000 0.208 0.000 1.264 299 F CB -0.464 38.577 39.000 0.067 0.000 1.001 299 F HN 0.140 nan 8.300 nan 0.000 0.479 300 L N 0.898 122.080 121.223 -0.068 0.000 2.046 300 L HA -0.154 4.044 4.340 -0.236 0.000 0.208 300 L C 2.495 179.170 176.870 -0.325 0.000 1.077 300 L CA 1.676 56.375 54.840 -0.235 0.000 0.747 300 L CB -0.748 41.261 42.059 -0.083 0.000 0.896 300 L HN -0.019 nan 8.230 nan 0.000 0.432 301 R N -0.769 119.566 120.500 -0.275 0.000 2.073 301 R HA -0.143 4.055 4.340 -0.236 0.000 0.234 301 R C 2.306 178.311 176.300 -0.491 0.000 1.134 301 R CA 2.023 57.872 56.100 -0.418 0.000 0.952 301 R CB -1.112 28.912 30.300 -0.459 0.000 0.850 301 R HN 0.408 nan 8.270 nan 0.000 0.433 302 F N 0.705 120.542 119.950 -0.188 0.000 2.186 302 F HA -0.177 4.207 4.527 -0.237 0.000 0.299 302 F C 2.360 177.989 175.800 -0.285 0.000 1.090 302 F CA 0.671 58.581 58.000 -0.150 0.000 1.307 302 F CB -0.496 38.560 39.000 0.093 0.000 1.019 302 F HN -0.021 nan 8.300 nan 0.000 0.489 303 L N 0.340 121.389 121.223 -0.290 0.000 1.989 303 L HA -0.197 4.001 4.340 -0.236 0.000 0.211 303 L C 2.026 178.664 176.870 -0.387 0.000 1.071 303 L CA 1.851 56.443 54.840 -0.414 0.000 0.749 303 L CB -0.916 40.724 42.059 -0.698 0.000 0.890 303 L HN 0.122 nan 8.230 nan 0.000 0.431 304 L N -0.681 120.293 121.223 -0.415 0.000 2.093 304 L HA -0.189 4.010 4.340 -0.236 0.000 0.208 304 L C 2.333 178.982 176.870 -0.370 0.000 1.085 304 L CA 1.435 56.052 54.840 -0.371 0.000 0.755 304 L CB -0.797 41.017 42.059 -0.407 0.000 0.904 304 L HN 0.352 nan 8.230 nan 0.000 0.435 305 D N 0.249 120.361 120.400 -0.480 0.000 2.123 305 D HA -0.156 4.343 4.640 -0.236 0.000 0.196 305 D C 2.101 178.227 176.300 -0.290 0.000 0.992 305 D CA 1.508 55.247 54.000 -0.436 0.000 0.833 305 D CB -0.077 40.469 40.800 -0.422 0.000 0.954 305 D HN 0.220 nan 8.370 nan 0.000 0.455 306 G N 0.307 108.859 108.800 -0.414 0.000 2.421 306 G HA2 -0.187 3.631 3.960 -0.236 0.000 0.216 306 G HA3 -0.187 3.631 3.960 -0.236 0.000 0.216 306 G C 1.840 176.446 174.900 -0.490 0.000 1.171 306 G CA 0.699 45.327 45.100 -0.787 0.000 0.775 306 G HN 0.339 nan 8.290 nan 0.000 0.543 307 L N -0.197 120.840 121.223 -0.310 0.000 1.989 307 L HA -0.145 4.053 4.340 -0.236 0.000 0.211 307 L C 2.666 179.516 176.870 -0.034 0.000 1.071 307 L CA 1.795 56.544 54.840 -0.151 0.000 0.749 307 L CB -0.735 41.211 42.059 -0.189 0.000 0.890 307 L HN 0.363 nan 8.230 nan 0.000 0.431 308 H N 0.434 119.454 119.070 -0.082 0.000 2.319 308 H HA -0.196 4.218 4.556 -0.235 0.000 0.297 308 H C 2.134 177.469 175.328 0.011 0.000 1.097 308 H CA 2.121 58.188 56.048 0.032 0.000 1.285 308 H CB -0.084 29.727 29.762 0.082 0.000 1.368 308 H HN 0.232 nan 8.280 nan 0.000 0.495 309 N N 0.251 118.842 118.700 -0.182 0.000 2.223 309 N HA -0.124 4.475 4.740 -0.236 0.000 0.185 309 N C 1.528 176.979 175.510 -0.097 0.000 1.016 309 N CA 1.348 54.291 53.050 -0.179 0.000 0.863 309 N CB -0.036 38.426 38.487 -0.040 0.000 0.983 309 N HN 0.649 nan 8.380 nan 0.000 0.429 310 E N 0.323 120.489 120.200 -0.057 0.000 2.285 310 E HA -0.053 4.155 4.350 -0.236 0.000 0.194 310 E C 1.140 177.758 176.600 0.030 0.000 0.997 310 E CA 0.577 56.994 56.400 0.028 0.000 0.845 310 E CB 0.372 30.110 29.700 0.064 0.000 0.782 310 E HN 0.240 nan 8.360 nan 0.000 0.491 311 V N -0.935 118.981 119.914 0.003 0.000 3.070 311 V HA 0.221 4.199 4.120 -0.236 0.000 0.345 311 V C 0.216 176.297 176.094 -0.021 0.000 1.403 311 V CA -0.828 61.498 62.300 0.044 0.000 1.155 311 V CB -0.339 31.578 31.823 0.157 0.000 1.140 311 V HN -0.010 nan 8.190 nan 0.000 0.505 312 N N 2.445 121.068 118.700 -0.130 0.000 2.340 312 N HA 0.120 4.719 4.740 -0.236 0.000 0.236 312 N C 0.208 175.689 175.510 -0.048 0.000 1.296 312 N CA -0.008 52.935 53.050 -0.178 0.000 0.896 312 N CB 0.486 38.815 38.487 -0.264 0.000 1.127 312 N HN 0.489 nan 8.380 nan 0.000 0.442 313 R N 1.863 122.336 120.500 -0.044 0.000 2.370 313 R HA 0.076 4.275 4.340 -0.236 0.000 0.309 313 R C 0.151 176.447 176.300 -0.008 0.000 1.059 313 R CA 0.406 56.491 56.100 -0.026 0.000 0.981 313 R CB 0.312 30.595 30.300 -0.028 0.000 0.972 313 R HN 0.738 nan 8.270 nan 0.000 0.437 314 E N 0.873 121.091 120.200 0.031 0.000 3.470 314 E HA -0.121 4.087 4.350 -0.236 0.000 0.400 314 E C 0.719 177.345 176.600 0.043 0.000 0.458 314 E CA 0.142 56.560 56.400 0.031 0.000 1.505 314 E CB -0.276 29.438 29.700 0.022 0.000 2.397 314 E HN 0.507 nan 8.360 nan 0.000 0.407 315 R N 0.493 121.029 120.500 0.060 0.000 2.221 315 R HA 0.175 4.374 4.340 -0.236 0.000 0.195 315 R C -0.108 176.260 176.300 0.113 0.000 0.956 315 R CA 0.473 56.617 56.100 0.073 0.000 1.064 315 R CB 0.639 30.981 30.300 0.070 0.000 1.049 315 R HN -0.082 nan 8.270 nan 0.000 0.534 316 E N 1.501 121.792 120.200 0.152 0.000 2.279 316 E HA 0.182 4.391 4.350 -0.236 0.000 0.252 316 E C -1.635 175.130 176.600 0.276 0.000 0.894 316 E CA -0.269 56.307 56.400 0.293 0.000 0.785 316 E CB 1.886 31.778 29.700 0.321 0.000 1.237 316 E HN -0.057 nan 8.360 nan 0.000 0.418 317 D N 1.972 122.532 120.400 0.266 0.000 2.323 317 D HA 0.211 4.709 4.640 -0.236 0.000 0.242 317 D C -1.121 175.264 176.300 0.142 0.000 1.347 317 D CA -0.192 53.905 54.000 0.162 0.000 0.988 317 D CB 0.689 41.533 40.800 0.074 0.000 1.314 317 D HN 0.298 nan 8.370 nan 0.000 0.564 318 S N 2.353 118.168 115.700 0.193 0.000 2.685 318 S HA 0.502 4.831 4.470 -0.236 0.000 0.282 318 S C 0.868 175.480 174.600 0.020 0.000 1.159 318 S CA -0.827 57.440 58.200 0.112 0.000 0.833 318 S CB 2.324 65.622 63.200 0.164 0.000 1.151 318 S HN 0.177 nan 8.310 nan 0.000 0.485 319 R N 0.025 120.479 120.500 -0.077 0.000 2.120 319 R HA 0.081 4.280 4.340 -0.236 0.000 0.234 319 R C 1.744 177.895 176.300 -0.249 0.000 1.123 319 R CA 1.706 57.651 56.100 -0.259 0.000 0.975 319 R CB -0.836 29.073 30.300 -0.651 0.000 0.866 319 R HN 0.741 nan 8.270 nan 0.000 0.446 320 I N -0.223 120.286 120.570 -0.102 0.000 2.163 320 I HA -0.069 3.960 4.170 -0.236 0.000 0.240 320 I C 2.285 178.402 176.117 -0.000 0.000 1.081 320 I CA 1.744 63.086 61.300 0.071 0.000 1.353 320 I CB -1.834 36.324 38.000 0.264 0.000 1.054 320 I HN 0.371 nan 8.210 nan 0.000 0.407 321 G N 1.020 109.761 108.800 -0.099 0.000 2.476 321 G HA2 -0.291 3.528 3.960 -0.236 0.000 0.218 321 G HA3 -0.291 3.528 3.960 -0.236 0.000 0.218 321 G C 1.295 175.910 174.900 -0.476 0.000 1.164 321 G CA 1.047 45.767 45.100 -0.634 0.000 0.768 321 G HN 0.307 nan 8.290 nan 0.000 0.560 322 D N 0.352 120.595 120.400 -0.262 0.000 2.200 322 D HA -0.142 4.356 4.640 -0.236 0.000 0.192 322 D C 2.524 178.651 176.300 -0.288 0.000 1.008 322 D CA 0.822 54.682 54.000 -0.235 0.000 0.872 322 D CB -0.249 40.444 40.800 -0.178 0.000 0.923 322 D HN 0.347 nan 8.370 nan 0.000 0.447 323 L N -1.431 119.594 121.223 -0.331 0.000 2.127 323 L HA -0.027 4.172 4.340 -0.236 0.000 0.203 323 L C 2.027 178.538 176.870 -0.599 0.000 1.080 323 L CA 0.711 55.271 54.840 -0.466 0.000 0.768 323 L CB -0.243 41.461 42.059 -0.592 0.000 0.924 323 L HN -0.017 nan 8.230 nan 0.000 0.444 324 F N -1.242 118.475 119.950 -0.388 0.000 2.714 324 F HA 0.126 4.510 4.527 -0.238 0.000 0.294 324 F C 0.947 176.376 175.800 -0.617 0.000 1.120 324 F CA -0.110 57.656 58.000 -0.390 0.000 1.398 324 F CB 0.333 39.174 39.000 -0.266 0.000 1.120 324 F HN -0.257 nan 8.300 nan 0.000 0.589 325 V N 0.576 120.048 119.914 -0.735 0.000 2.583 325 V HA 0.733 4.712 4.120 -0.236 0.000 0.287 325 V C 0.311 175.988 176.094 -0.696 0.000 1.051 325 V CA 0.069 61.840 62.300 -0.882 0.000 1.010 325 V CB 0.790 32.073 31.823 -0.900 0.000 0.988 325 V HN 0.212 nan 8.190 nan 0.000 0.478 326 G N 4.464 112.645 108.800 -1.031 0.000 2.949 326 G HA2 0.570 4.389 3.960 -0.236 0.000 0.285 326 G HA3 0.570 4.389 3.960 -0.236 0.000 0.285 326 G C -1.501 172.922 174.900 -0.794 0.000 1.395 326 G CA -0.520 43.944 45.100 -1.060 0.000 0.901 326 G HN 0.715 nan 8.290 nan 0.000 0.519 327 Q N -0.151 119.492 119.800 -0.262 0.000 2.285 327 Q HA 0.504 4.703 4.340 -0.236 0.000 0.269 327 Q C -1.314 174.876 176.000 0.316 0.000 1.030 327 Q CA -0.542 55.316 55.803 0.092 0.000 0.788 327 Q CB 2.115 30.897 28.738 0.075 0.000 1.266 327 Q HN 0.446 nan 8.270 nan 0.000 0.438 328 L N 3.079 124.514 121.223 0.354 0.000 2.334 328 L HA 0.486 4.684 4.340 -0.236 0.000 0.277 328 L C -0.111 176.854 176.870 0.158 0.000 1.075 328 L CA -0.364 54.577 54.840 0.169 0.000 0.804 328 L CB 1.276 43.314 42.059 -0.035 0.000 1.174 328 L HN 0.469 nan 8.230 nan 0.000 0.438 329 K N 1.843 122.281 120.400 0.064 0.000 2.185 329 K HA 0.372 4.551 4.320 -0.236 0.000 0.269 329 K C -0.835 175.731 176.600 -0.056 0.000 0.987 329 K CA -0.301 55.843 56.287 -0.238 0.000 0.865 329 K CB 1.571 33.929 32.500 -0.237 0.000 1.090 329 K HN 0.485 nan 8.250 nan 0.000 0.450 330 S N 2.344 117.939 115.700 -0.174 0.000 2.498 330 S HA 0.373 4.701 4.470 -0.236 0.000 0.317 330 S C -1.235 173.219 174.600 -0.243 0.000 1.090 330 S CA -0.628 57.488 58.200 -0.139 0.000 1.089 330 S CB 1.126 64.236 63.200 -0.150 0.000 0.997 330 S HN 0.560 nan 8.310 nan 0.000 0.470 331 S N 4.353 119.921 115.700 -0.220 0.000 2.433 331 S HA 0.557 4.886 4.470 -0.236 0.000 0.310 331 S C -0.987 173.492 174.600 -0.201 0.000 1.097 331 S CA -0.569 57.508 58.200 -0.204 0.000 1.103 331 S CB 1.036 64.141 63.200 -0.159 0.000 0.992 331 S HN 0.687 nan 8.310 nan 0.000 0.469 332 L N 4.258 125.365 121.223 -0.192 0.000 2.316 332 L HA 0.544 4.743 4.340 -0.236 0.000 0.280 332 L C -0.636 176.142 176.870 -0.154 0.000 1.006 332 L CA 0.217 54.959 54.840 -0.163 0.000 0.836 332 L CB 1.202 43.179 42.059 -0.136 0.000 1.221 332 L HN 0.564 nan 8.230 nan 0.000 0.418 333 T N 3.770 118.248 114.554 -0.127 0.000 2.779 333 T HA 0.257 4.466 4.350 -0.236 0.000 0.280 333 T C -0.556 174.108 174.700 -0.059 0.000 0.987 333 T CA -0.315 61.719 62.100 -0.110 0.000 0.966 333 T CB 1.039 69.847 68.868 -0.101 0.000 0.933 333 T HN 0.720 nan 8.240 nan 0.000 0.442 334 C N 4.409 123.695 119.300 -0.022 0.000 2.585 334 C HA 0.352 4.670 4.460 -0.236 0.000 0.406 334 C C 2.172 177.162 174.990 -0.000 0.000 1.312 334 C CA 0.019 59.040 59.018 0.004 0.000 1.924 334 C CB -0.755 27.013 27.740 0.047 0.000 2.578 334 C HN 1.078 nan 8.230 nan 0.000 0.580 335 T N 0.681 115.230 114.554 -0.008 0.000 3.113 335 T HA -0.054 4.155 4.350 -0.236 0.000 0.256 335 T C 1.169 175.869 174.700 0.000 0.000 1.131 335 T CA 1.365 63.460 62.100 -0.008 0.000 1.074 335 T CB -0.200 68.660 68.868 -0.014 0.000 0.944 335 T HN 0.813 nan 8.240 nan 0.000 0.516 336 D N 1.249 121.653 120.400 0.007 0.000 2.214 336 D HA -0.027 4.471 4.640 -0.236 0.000 0.217 336 D C 2.165 178.475 176.300 0.017 0.000 0.973 336 D CA 1.232 55.237 54.000 0.009 0.000 0.880 336 D CB -0.120 40.685 40.800 0.008 0.000 1.031 336 D HN 0.589 nan 8.370 nan 0.000 0.468 337 C N -1.454 117.864 119.300 0.031 0.000 3.070 337 C HA 0.676 4.995 4.460 -0.236 0.000 0.280 337 C C 1.853 176.879 174.990 0.060 0.000 1.264 337 C CA 0.538 59.582 59.018 0.042 0.000 1.690 337 C CB -0.072 27.697 27.740 0.048 0.000 2.049 337 C HN 0.437 nan 8.230 nan 0.000 0.636 338 G N 0.085 108.916 108.800 0.051 0.000 2.189 338 G HA2 -0.337 3.481 3.960 -0.236 0.000 0.267 338 G HA3 -0.337 3.481 3.960 -0.236 0.000 0.267 338 G C -0.104 174.836 174.900 0.066 0.000 0.975 338 G CA 0.533 45.658 45.100 0.041 0.000 0.644 338 G HN 0.902 nan 8.290 nan 0.000 0.537 339 Y N 0.711 121.004 120.300 -0.012 0.000 2.610 339 Y HA 0.399 4.808 4.550 -0.235 0.000 0.332 339 Y C 0.846 176.736 175.900 -0.017 0.000 1.201 339 Y CA -0.614 57.479 58.100 -0.011 0.000 1.465 339 Y CB 0.552 39.006 38.460 -0.010 0.000 1.283 339 Y HN 0.486 nan 8.280 nan 0.000 0.563 340 C N 7.155 125.981 119.300 -0.790 0.000 2.251 340 C HA 0.548 4.866 4.460 -0.236 0.000 0.323 340 C C -0.109 174.316 174.990 -0.941 0.000 1.241 340 C CA -0.517 58.127 59.018 -0.623 0.000 1.601 340 C CB -1.118 26.417 27.740 -0.342 0.000 2.251 340 C HN 0.856 nan 8.230 nan 0.000 0.488 341 S N 4.581 119.920 115.700 -0.603 0.000 2.475 341 S HA 0.577 4.905 4.470 -0.236 0.000 0.281 341 S C 0.077 174.558 174.600 -0.199 0.000 1.198 341 S CA 0.013 58.021 58.200 -0.320 0.000 1.063 341 S CB 0.484 63.668 63.200 -0.027 0.000 0.972 341 S HN 0.895 nan 8.310 nan 0.000 0.486 342 T N 4.576 119.049 114.554 -0.135 0.000 2.823 342 T HA 0.634 4.842 4.350 -0.236 0.000 0.279 342 T C -0.423 174.206 174.700 -0.118 0.000 0.998 342 T CA -0.568 61.430 62.100 -0.170 0.000 0.994 342 T CB 1.234 70.013 68.868 -0.150 0.000 0.960 342 T HN 0.699 nan 8.240 nan 0.000 0.448 343 V N 0.298 120.074 119.914 -0.231 0.000 3.040 343 V HA 0.872 4.850 4.120 -0.236 0.000 0.312 343 V C -1.706 174.224 176.094 -0.273 0.000 1.115 343 V CA -1.242 61.009 62.300 -0.082 0.000 0.998 343 V CB 1.938 33.765 31.823 0.007 0.000 1.042 343 V HN 0.727 nan 8.190 nan 0.000 0.433 344 F N 0.770 120.764 119.950 0.075 0.000 2.507 344 F HA 0.698 5.083 4.527 -0.236 0.000 0.328 344 F C -0.396 175.462 175.800 0.096 0.000 1.136 344 F CA -0.364 57.688 58.000 0.087 0.000 0.930 344 F CB 1.891 40.928 39.000 0.061 0.000 1.166 344 F HN 0.519 nan 8.300 nan 0.000 0.436 345 D N 4.611 125.164 120.400 0.255 0.000 2.375 345 D HA 0.376 4.875 4.640 -0.236 0.000 0.247 345 D C -2.589 173.846 176.300 0.225 0.000 1.061 345 D CA -1.727 52.398 54.000 0.209 0.000 0.834 345 D CB 2.085 43.000 40.800 0.192 0.000 1.247 345 D HN 0.092 nan 8.370 nan 0.000 0.489 346 P HA 0.269 nan 4.420 nan 0.000 0.272 346 P C -0.689 176.767 177.300 0.261 0.000 1.230 346 P CA -0.319 62.865 63.100 0.141 0.000 0.788 346 P CB 0.355 32.126 31.700 0.117 0.000 0.949 347 F N -1.834 118.168 119.950 0.087 0.000 2.601 347 F HA 0.571 4.957 4.527 -0.235 0.000 0.309 347 F C -0.703 175.218 175.800 0.201 0.000 1.089 347 F CA -0.821 57.250 58.000 0.119 0.000 0.940 347 F CB 0.860 39.850 39.000 -0.017 0.000 1.273 347 F HN 0.207 nan 8.300 nan 0.000 0.450 348 W N 0.920 122.250 121.300 0.051 0.000 3.103 348 W HA 0.258 4.775 4.660 -0.238 0.000 0.325 348 W C -0.587 175.990 176.519 0.096 0.000 1.170 348 W CA 0.080 57.417 57.345 -0.013 0.000 1.712 348 W CB 0.280 29.668 29.460 -0.120 0.000 1.068 348 W HN 0.715 nan 8.180 nan 0.000 0.592 349 D N -1.288 119.347 120.400 0.392 0.000 2.692 349 D HA 0.392 4.891 4.640 -0.236 0.000 0.290 349 D C -1.311 174.999 176.300 0.017 0.000 1.281 349 D CA -0.641 53.472 54.000 0.189 0.000 0.804 349 D CB 0.990 41.781 40.800 -0.015 0.000 1.331 349 D HN -0.219 nan 8.370 nan 0.000 0.432 350 L N 0.210 121.293 121.223 -0.233 0.000 2.362 350 L HA 0.565 4.764 4.340 -0.236 0.000 0.275 350 L C -0.416 176.242 176.870 -0.354 0.000 0.998 350 L CA -0.859 53.660 54.840 -0.535 0.000 0.820 350 L CB 2.117 43.611 42.059 -0.942 0.000 1.270 350 L HN 0.297 nan 8.230 nan 0.000 0.415 351 S N 4.363 119.921 115.700 -0.237 0.000 2.410 351 S HA 0.569 4.897 4.470 -0.236 0.000 0.304 351 S C -0.293 174.233 174.600 -0.124 0.000 1.095 351 S CA -0.500 57.660 58.200 -0.067 0.000 1.089 351 S CB 0.465 63.760 63.200 0.158 0.000 0.968 351 S HN 0.327 nan 8.310 nan 0.000 0.480 352 L N 5.859 126.972 121.223 -0.183 0.000 2.307 352 L HA 0.477 4.676 4.340 -0.236 0.000 0.284 352 L C -2.112 174.738 176.870 -0.034 0.000 1.023 352 L CA -2.449 52.316 54.840 -0.125 0.000 0.810 352 L CB 1.380 43.308 42.059 -0.217 0.000 1.231 352 L HN 0.327 nan 8.230 nan 0.000 0.423 353 P HA 0.103 nan 4.420 nan 0.000 0.271 353 P C -0.563 176.734 177.300 -0.005 0.000 1.218 353 P CA -0.010 63.111 63.100 0.036 0.000 0.780 353 P CB 0.923 32.664 31.700 0.067 0.000 0.901 354 I N 1.605 122.163 120.570 -0.020 0.000 2.352 354 I HA 0.222 4.250 4.170 -0.236 0.000 0.290 354 I C 1.342 177.456 176.117 -0.004 0.000 1.036 354 I CA -0.692 60.592 61.300 -0.026 0.000 1.336 354 I CB 0.994 38.969 38.000 -0.042 0.000 1.407 354 I HN 0.415 nan 8.210 nan 0.000 0.497 359 T N 1.271 115.801 114.554 -0.039 0.000 2.943 359 T HA 0.599 4.807 4.350 -0.236 0.000 0.284 359 T C 0.838 175.528 174.700 -0.015 0.000 1.015 359 T CA -0.379 61.697 62.100 -0.040 0.000 1.042 359 T CB 1.707 70.577 68.868 0.003 0.000 1.055 359 T HN 0.634 nan 8.240 nan 0.000 0.500 360 L N 1.533 122.763 121.223 0.011 0.000 2.043 360 L HA -0.053 4.145 4.340 -0.236 0.000 0.212 360 L C 2.337 179.210 176.870 0.004 0.000 1.075 360 L CA 1.875 56.729 54.840 0.023 0.000 0.752 360 L CB -0.983 41.132 42.059 0.094 0.000 0.891 360 L HN 0.713 nan 8.230 nan 0.000 0.432 361 M N -0.929 118.704 119.600 0.055 0.000 2.159 361 M HA -0.194 4.145 4.480 -0.236 0.000 0.263 361 M C 1.911 178.283 176.300 0.121 0.000 1.063 361 M CA 1.405 56.783 55.300 0.131 0.000 1.110 361 M CB -1.294 31.408 32.600 0.171 0.000 1.374 361 M HN 0.304 nan 8.290 nan 0.000 0.411 362 D N 0.017 120.459 120.400 0.070 0.000 2.123 362 D HA -0.130 4.369 4.640 -0.236 0.000 0.196 362 D C 2.131 178.449 176.300 0.030 0.000 0.992 362 D CA 1.218 55.254 54.000 0.059 0.000 0.833 362 D CB -0.215 40.604 40.800 0.033 0.000 0.954 362 D HN 0.375 nan 8.370 nan 0.000 0.455 363 C N 0.566 119.860 119.300 -0.010 0.000 2.440 363 C HA -0.014 4.304 4.460 -0.236 0.000 0.278 363 C C 2.746 177.691 174.990 -0.075 0.000 1.295 363 C CA 0.213 59.209 59.018 -0.036 0.000 1.738 363 C CB -0.634 27.067 27.740 -0.065 0.000 1.987 363 C HN 0.376 nan 8.230 nan 0.000 0.492 364 M N 0.558 120.052 119.600 -0.177 0.000 2.175 364 M HA -0.092 4.247 4.480 -0.236 0.000 0.264 364 M C 2.317 178.416 176.300 -0.336 0.000 1.063 364 M CA 1.500 56.531 55.300 -0.449 0.000 1.119 364 M CB -0.977 31.073 32.600 -0.917 0.000 1.377 364 M HN 0.441 nan 8.290 nan 0.000 0.415 365 R N -0.212 120.274 120.500 -0.024 0.000 2.115 365 R HA -0.118 4.081 4.340 -0.236 0.000 0.230 365 R C 2.113 178.480 176.300 0.112 0.000 1.111 365 R CA 0.846 57.065 56.100 0.198 0.000 0.976 365 R CB -0.437 30.023 30.300 0.266 0.000 0.870 365 R HN 0.196 nan 8.270 nan 0.000 0.445 366 L N 0.218 121.483 121.223 0.070 0.000 2.056 366 L HA -0.103 4.096 4.340 -0.236 0.000 0.207 366 L C 1.915 178.830 176.870 0.076 0.000 1.078 366 L CA 1.495 56.372 54.840 0.061 0.000 0.749 366 L CB -0.631 41.457 42.059 0.048 0.000 0.901 366 L HN 0.015 nan 8.230 nan 0.000 0.433 367 F N 0.398 120.309 119.950 -0.065 0.000 2.134 367 F HA -0.217 4.168 4.527 -0.236 0.000 0.299 367 F C 2.224 178.055 175.800 0.052 0.000 1.097 367 F CA 1.939 59.911 58.000 -0.046 0.000 1.264 367 F CB -0.412 38.481 39.000 -0.177 0.000 1.001 367 F HN 0.281 nan 8.300 nan 0.000 0.479 368 T N -1.547 113.077 114.554 0.117 0.000 3.163 368 T HA 0.114 4.323 4.350 -0.236 0.000 0.252 368 T C 0.509 175.261 174.700 0.088 0.000 1.056 368 T CA -0.574 61.605 62.100 0.133 0.000 0.947 368 T CB -0.722 68.304 68.868 0.263 0.000 1.016 368 T HN 0.324 nan 8.240 nan 0.000 0.554 369 K N 1.280 121.702 120.400 0.037 0.000 2.219 369 K HA 0.214 4.392 4.320 -0.236 0.000 0.258 369 K C -0.527 176.052 176.600 -0.034 0.000 1.008 369 K CA -0.612 55.688 56.287 0.022 0.000 0.928 369 K CB 0.618 33.127 32.500 0.016 0.000 0.983 369 K HN 0.207 nan 8.250 nan 0.000 0.484 370 E N 1.982 122.165 120.200 -0.029 0.000 2.383 370 E HA -0.040 4.169 4.350 -0.236 0.000 0.257 370 E C -0.825 175.730 176.600 -0.075 0.000 1.079 370 E CA 0.193 56.557 56.400 -0.061 0.000 0.934 370 E CB 0.307 29.982 29.700 -0.042 0.000 0.978 370 E HN 0.379 nan 8.360 nan 0.000 0.462 371 D N 2.691 123.021 120.400 -0.117 0.000 2.280 371 D HA 0.134 4.632 4.640 -0.236 0.000 0.243 371 D C -0.483 175.757 176.300 -0.099 0.000 1.129 371 D CA -0.383 53.548 54.000 -0.115 0.000 0.848 371 D CB 1.640 42.340 40.800 -0.167 0.000 1.107 371 D HN 0.064 nan 8.370 nan 0.000 0.471 372 V N 4.300 124.171 119.914 -0.072 0.000 2.408 372 V HA 0.151 4.130 4.120 -0.236 0.000 0.267 372 V C 0.508 176.566 176.094 -0.061 0.000 1.047 372 V CA -0.429 61.835 62.300 -0.060 0.000 0.937 372 V CB 0.613 32.410 31.823 -0.042 0.000 0.999 372 V HN 0.320 nan 8.190 nan 0.000 0.472 373 L N 5.479 126.663 121.223 -0.065 0.000 2.272 373 L HA 0.579 4.777 4.340 -0.236 0.000 0.284 373 L C -0.312 176.532 176.870 -0.044 0.000 1.045 373 L CA 0.033 54.837 54.840 -0.060 0.000 0.842 373 L CB 0.881 42.896 42.059 -0.073 0.000 1.224 373 L HN 0.607 nan 8.230 nan 0.000 0.430 374 D N 1.162 121.540 120.400 -0.036 0.000 2.636 374 D HA 0.649 5.147 4.640 -0.236 0.000 0.275 374 D C 0.552 176.838 176.300 -0.023 0.000 1.130 374 D CA 0.734 54.717 54.000 -0.027 0.000 1.031 374 D CB 2.107 42.892 40.800 -0.025 0.000 1.451 374 D HN 0.472 nan 8.370 nan 0.000 0.505 375 G N 1.134 109.923 108.800 -0.019 0.000 2.634 375 G HA2 -0.338 3.481 3.960 -0.236 0.000 0.309 375 G HA3 -0.338 3.481 3.960 -0.236 0.000 0.309 375 G C 0.784 175.674 174.900 -0.017 0.000 1.265 375 G CA 1.161 46.251 45.100 -0.016 0.000 0.998 375 G HN 0.741 nan 8.290 nan 0.000 0.551 376 D N 0.785 121.175 120.400 -0.016 0.000 2.351 376 D HA -0.001 4.497 4.640 -0.236 0.000 0.216 376 D C 1.552 177.841 176.300 -0.020 0.000 0.968 376 D CA 1.675 55.665 54.000 -0.016 0.000 0.899 376 D CB -0.178 40.613 40.800 -0.014 0.000 0.907 376 D HN 0.467 nan 8.370 nan 0.000 0.514 377 E N 0.280 120.466 120.200 -0.024 0.000 2.474 377 E HA 0.101 4.310 4.350 -0.236 0.000 0.195 377 E C 0.152 176.732 176.600 -0.033 0.000 1.039 377 E CA -0.207 56.175 56.400 -0.031 0.000 0.881 377 E CB 0.050 29.727 29.700 -0.038 0.000 0.970 377 E HN 0.362 nan 8.360 nan 0.000 0.486 378 K N 2.547 122.931 120.400 -0.027 0.000 2.453 378 K HA 0.032 4.210 4.320 -0.236 0.000 0.280 378 K C -2.347 174.238 176.600 -0.025 0.000 1.045 378 K CA -1.039 55.232 56.287 -0.026 0.000 1.059 378 K CB 0.297 32.786 32.500 -0.019 0.000 0.901 378 K HN -0.083 nan 8.250 nan 0.000 0.475 379 P HA 0.082 nan 4.420 nan 0.000 0.276 379 P C -0.864 176.428 177.300 -0.014 0.000 1.244 379 P CA -0.505 62.580 63.100 -0.025 0.000 0.801 379 P CB 0.768 32.447 31.700 -0.034 0.000 1.006 380 T N 1.004 115.553 114.554 -0.008 0.000 2.794 380 T HA 0.140 4.349 4.350 -0.236 0.000 0.296 380 T C 0.166 174.872 174.700 0.009 0.000 0.949 380 T CA -0.057 62.043 62.100 -0.001 0.000 1.101 380 T CB -0.255 68.613 68.868 -0.001 0.000 0.905 380 T HN 0.456 nan 8.240 nan 0.000 0.516 381 C N 5.178 124.487 119.300 0.015 0.000 2.499 381 C HA 0.239 4.557 4.460 -0.236 0.000 0.386 381 C C 2.343 177.351 174.990 0.030 0.000 1.293 381 C CA -0.857 58.184 59.018 0.039 0.000 1.884 381 C CB -1.801 25.965 27.740 0.043 0.000 2.509 381 C HN 1.143 nan 8.230 nan 0.000 0.566 382 C N 5.226 124.552 119.300 0.043 0.000 2.449 382 C HA 0.143 4.462 4.460 -0.236 0.000 0.283 382 C C 1.862 176.823 174.990 -0.048 0.000 1.453 382 C CA 0.193 59.213 59.018 0.003 0.000 1.779 382 C CB -1.228 26.520 27.740 0.013 0.000 1.779 382 C HN 0.894 nan 8.230 nan 0.000 0.546 383 R N 0.919 121.387 120.500 -0.053 0.000 2.449 383 R HA 0.234 4.433 4.340 -0.236 0.000 0.262 383 R C 0.014 176.287 176.300 -0.045 0.000 1.006 383 R CA 0.078 56.118 56.100 -0.101 0.000 1.104 383 R CB -0.303 29.908 30.300 -0.147 0.000 1.206 383 R HN 0.547 nan 8.270 nan 0.000 0.538 384 R N -0.796 119.697 120.500 -0.011 0.000 2.358 384 R HA 0.080 4.278 4.340 -0.236 0.000 0.117 384 R C -0.408 175.888 176.300 -0.007 0.000 0.749 384 R CA 0.241 56.335 56.100 -0.011 0.000 0.733 384 R CB -0.433 29.858 30.300 -0.016 0.000 1.113 384 R HN 0.345 nan 8.270 nan 0.000 0.565 385 G N 0.200 108.998 108.800 -0.004 0.000 2.649 385 G HA2 0.568 4.386 3.960 -0.236 0.000 0.290 385 G HA3 0.568 4.386 3.960 -0.236 0.000 0.290 385 G C -1.354 173.544 174.900 -0.003 0.000 1.426 385 G CA -0.877 44.221 45.100 -0.004 0.000 0.794 385 G HN -0.050 nan 8.290 nan 0.000 0.483 386 R N 0.150 120.647 120.500 -0.005 0.000 2.347 386 R HA 0.638 4.837 4.340 -0.236 0.000 0.304 386 R C -0.344 175.952 176.300 -0.006 0.000 1.072 386 R CA 0.028 56.124 56.100 -0.007 0.000 0.980 386 R CB 0.853 31.148 30.300 -0.009 0.000 0.986 386 R HN 0.323 nan 8.270 nan 0.000 0.448 387 K N 0.931 121.327 120.400 -0.007 0.000 2.508 387 K HA 0.364 4.542 4.320 -0.236 0.000 0.260 387 K C -1.033 175.558 176.600 -0.014 0.000 0.949 387 K CA -0.955 55.328 56.287 -0.007 0.000 0.834 387 K CB 1.663 34.163 32.500 -0.001 0.000 1.365 387 K HN 0.382 nan 8.250 nan 0.000 0.437 388 R N 1.588 122.079 120.500 -0.015 0.000 2.522 388 R HA 0.201 4.400 4.340 -0.236 0.000 0.284 388 R C -0.933 175.352 176.300 -0.025 0.000 1.032 388 R CA 0.282 56.368 56.100 -0.022 0.000 1.049 388 R CB -0.091 30.197 30.300 -0.020 0.000 0.956 388 R HN 0.601 nan 8.270 nan 0.000 0.422 389 C N 4.937 124.215 119.300 -0.037 0.000 2.779 389 C HA 0.567 4.886 4.460 -0.236 0.000 0.314 389 C C -0.301 174.650 174.990 -0.064 0.000 1.231 389 C CA -0.792 58.198 59.018 -0.048 0.000 1.652 389 C CB 1.548 29.257 27.740 -0.053 0.000 2.198 389 C HN 0.764 nan 8.230 nan 0.000 0.483 390 I N 2.230 122.755 120.570 -0.075 0.000 2.378 390 I HA 0.417 4.445 4.170 -0.236 0.000 0.291 390 I C -0.165 175.877 176.117 -0.126 0.000 0.992 390 I CA -0.229 61.017 61.300 -0.091 0.000 1.154 390 I CB 1.188 39.144 38.000 -0.073 0.000 1.315 390 I HN 0.543 nan 8.210 nan 0.000 0.448 391 K N 7.199 127.502 120.400 -0.163 0.000 2.292 391 K HA 0.541 4.719 4.320 -0.236 0.000 0.257 391 K C -1.174 175.266 176.600 -0.266 0.000 0.940 391 K CA -0.735 55.410 56.287 -0.237 0.000 0.811 391 K CB 1.759 34.083 32.500 -0.293 0.000 1.120 391 K HN 0.532 nan 8.250 nan 0.000 0.428 392 K N 4.750 124.985 120.400 -0.275 0.000 2.513 392 K HA 0.276 4.454 4.320 -0.236 0.000 0.251 392 K C -1.533 174.964 176.600 -0.172 0.000 0.939 392 K CA -0.581 55.580 56.287 -0.209 0.000 0.793 392 K CB 1.006 33.447 32.500 -0.097 0.000 1.241 392 K HN 0.472 nan 8.250 nan 0.000 0.431 393 F N 1.973 121.827 119.950 -0.159 0.000 2.385 393 F HA 0.314 4.699 4.527 -0.236 0.000 0.336 393 F C 0.710 176.488 175.800 -0.036 0.000 1.100 393 F CA -0.184 57.730 58.000 -0.143 0.000 1.116 393 F CB 1.849 40.699 39.000 -0.250 0.000 1.166 393 F HN 0.579 nan 8.300 nan 0.000 0.511 394 S N 2.424 118.248 115.700 0.207 0.000 2.651 394 S HA 0.660 4.988 4.470 -0.236 0.000 0.279 394 S C -1.016 173.634 174.600 0.083 0.000 1.148 394 S CA -0.999 57.297 58.200 0.160 0.000 0.837 394 S CB 1.802 65.083 63.200 0.135 0.000 1.138 394 S HN 0.466 nan 8.310 nan 0.000 0.478 395 I N 2.167 122.753 120.570 0.028 0.000 2.297 395 I HA 0.293 4.322 4.170 -0.236 0.000 0.291 395 I C 1.099 177.140 176.117 -0.126 0.000 1.033 395 I CA -0.357 60.842 61.300 -0.168 0.000 1.253 395 I CB 1.541 39.181 38.000 -0.600 0.000 1.396 395 I HN 0.757 nan 8.210 nan 0.000 0.476 396 Q N 5.914 125.724 119.800 0.016 0.000 2.163 396 Q HA 0.155 4.353 4.340 -0.236 0.000 0.198 396 Q C 0.026 176.053 176.000 0.045 0.000 0.954 396 Q CA 1.479 57.352 55.803 0.115 0.000 0.851 396 Q CB 0.484 29.405 28.738 0.305 0.000 0.928 396 Q HN 0.478 nan 8.270 nan 0.000 0.459 397 R N -0.397 120.087 120.500 -0.028 0.000 2.532 397 R HA 0.348 4.546 4.340 -0.236 0.000 0.297 397 R C -1.267 174.964 176.300 -0.114 0.000 0.984 397 R CA -0.616 55.470 56.100 -0.024 0.000 0.884 397 R CB 1.278 31.554 30.300 -0.041 0.000 1.182 397 R HN -0.003 nan 8.270 nan 0.000 0.442 398 F N 3.807 123.818 119.950 0.102 0.000 2.396 398 F HA 0.323 4.708 4.527 -0.238 0.000 0.343 398 F C -1.333 174.506 175.800 0.065 0.000 1.104 398 F CA -1.788 56.311 58.000 0.164 0.000 1.161 398 F CB 0.758 39.903 39.000 0.241 0.000 1.146 398 F HN 0.274 nan 8.300 nan 0.000 0.522 399 P HA 0.178 nan 4.420 nan 0.000 0.279 399 P C -0.234 177.165 177.300 0.164 0.000 1.252 399 P CA -0.544 62.580 63.100 0.039 0.000 0.811 399 P CB 1.229 32.863 31.700 -0.110 0.000 1.035 400 K N 0.473 120.872 120.400 -0.002 0.000 2.097 400 K HA 0.035 4.214 4.320 -0.236 0.000 0.205 400 K C 0.662 177.307 176.600 0.076 0.000 1.050 400 K CA 1.106 57.388 56.287 -0.009 0.000 0.938 400 K CB -0.101 32.322 32.500 -0.129 0.000 0.718 400 K HN 0.408 nan 8.250 nan 0.000 0.442 401 I N 1.880 122.433 120.570 -0.028 0.000 2.418 401 I HA 0.201 4.230 4.170 -0.236 0.000 0.287 401 I C -0.840 175.362 176.117 0.142 0.000 1.008 401 I CA -1.224 60.107 61.300 0.052 0.000 1.104 401 I CB 1.487 39.283 38.000 -0.340 0.000 1.264 401 I HN -0.056 nan 8.210 nan 0.000 0.438 402 L N 8.531 129.883 121.223 0.214 0.000 2.298 402 L HA 0.538 4.736 4.340 -0.236 0.000 0.284 402 L C -0.776 176.126 176.870 0.054 0.000 1.013 402 L CA -0.325 54.552 54.840 0.061 0.000 0.824 402 L CB 1.500 43.345 42.059 -0.356 0.000 1.221 402 L HN 0.275 nan 8.230 nan 0.000 0.418 403 V N 6.762 126.689 119.914 0.023 0.000 2.370 403 V HA 0.416 4.395 4.120 -0.236 0.000 0.279 403 V C 0.070 176.038 176.094 -0.210 0.000 1.029 403 V CA -0.453 61.717 62.300 -0.216 0.000 0.870 403 V CB 1.266 32.921 31.823 -0.280 0.000 0.984 403 V HN 0.599 nan 8.190 nan 0.000 0.451 404 L N 5.158 126.235 121.223 -0.244 0.000 2.322 404 L HA 0.561 4.760 4.340 -0.236 0.000 0.281 404 L C -0.109 176.634 176.870 -0.211 0.000 1.014 404 L CA -0.466 54.240 54.840 -0.222 0.000 0.815 404 L CB 1.337 43.288 42.059 -0.179 0.000 1.247 404 L HN 0.679 nan 8.230 nan 0.000 0.421 405 H N 4.962 123.844 119.070 -0.313 0.000 2.587 405 H HA 0.432 4.847 4.556 -0.235 0.000 0.325 405 H C -1.235 173.955 175.328 -0.229 0.000 1.012 405 H CA -0.876 54.971 56.048 -0.335 0.000 1.213 405 H CB 1.327 30.908 29.762 -0.302 0.000 1.431 405 H HN 0.514 nan 8.280 nan 0.000 0.492 406 L N 5.781 126.803 121.223 -0.335 0.000 2.281 406 L HA 0.206 4.405 4.340 -0.236 0.000 0.285 406 L C 0.453 177.080 176.870 -0.406 0.000 1.074 406 L CA -0.391 54.288 54.840 -0.268 0.000 0.817 406 L CB 0.941 42.934 42.059 -0.109 0.000 1.168 406 L HN 0.539 nan 8.230 nan 0.000 0.434 407 K N 4.754 124.946 120.400 -0.347 0.000 2.111 407 K HA 0.142 4.321 4.320 -0.236 0.000 0.249 407 K C 0.157 176.359 176.600 -0.663 0.000 1.157 407 K CA -0.060 56.000 56.287 -0.378 0.000 1.048 407 K CB 0.043 32.580 32.500 0.063 0.000 1.498 407 K HN 0.418 nan 8.250 nan 0.000 0.344 408 R N 2.789 122.629 120.500 -1.101 0.000 4.792 408 R HA 0.115 4.314 4.340 -0.236 0.000 0.205 408 R C -0.837 174.975 176.300 -0.813 0.000 1.875 408 R CA 0.161 55.812 56.100 -0.748 0.000 1.588 408 R CB -0.388 29.599 30.300 -0.521 0.000 1.401 408 R HN 0.282 nan 8.270 nan 0.000 0.834 409 F N -1.305 118.637 119.950 -0.013 0.000 2.601 409 F HA 0.389 4.782 4.527 -0.223 0.000 0.309 409 F C 0.007 175.806 175.800 -0.002 0.000 1.089 409 F CA -1.306 56.688 58.000 -0.010 0.000 0.940 409 F CB 1.733 40.733 39.000 -0.001 0.000 1.273 409 F HN -0.135 nan 8.300 nan 0.000 0.450 410 S N -0.583 115.236 115.700 0.199 0.000 2.672 410 S HA 0.773 5.102 4.470 -0.236 0.000 0.291 410 S C -1.086 173.567 174.600 0.087 0.000 1.145 410 S CA -0.421 57.846 58.200 0.112 0.000 1.013 410 S CB 1.218 64.458 63.200 0.068 0.000 1.017 410 S HN 1.047 nan 8.310 nan 0.000 0.487 411 E N 1.172 121.412 120.200 0.066 0.000 2.156 411 E HA 0.762 4.970 4.350 -0.236 0.000 0.279 411 E C 0.000 176.618 176.600 0.029 0.000 0.965 411 E CA -0.385 56.038 56.400 0.040 0.000 0.789 411 E CB 0.983 30.698 29.700 0.025 0.000 1.098 411 E HN 1.486 nan 8.360 nan 0.000 0.397 412 S N 0.068 115.782 115.700 0.024 0.000 2.627 412 S HA 0.911 5.240 4.470 -0.236 0.000 0.283 412 S C 0.767 175.376 174.600 0.014 0.000 1.127 412 S CA -0.198 58.013 58.200 0.019 0.000 0.863 412 S CB 0.834 64.047 63.200 0.021 0.000 1.121 412 S HN 1.277 nan 8.310 nan 0.000 0.479 417 R N 0.166 120.676 120.500 0.017 0.000 3.466 417 R HA 0.621 4.819 4.340 -0.236 0.000 0.262 417 R C -0.516 175.800 176.300 0.026 0.000 0.997 417 R CA 0.285 56.397 56.100 0.020 0.000 0.978 417 R CB -0.986 29.327 30.300 0.021 0.000 1.256 417 R HN 1.151 nan 8.270 nan 0.000 0.536 418 T N 2.495 117.067 114.554 0.029 0.000 2.743 418 T HA 0.638 4.846 4.350 -0.236 0.000 0.293 418 T C 0.326 175.057 174.700 0.051 0.000 0.945 418 T CA 0.336 62.461 62.100 0.041 0.000 1.030 418 T CB 0.794 69.681 68.868 0.032 0.000 0.912 418 T HN 1.316 nan 8.240 nan 0.000 0.483 419 S N 2.257 117.996 115.700 0.065 0.000 2.661 419 S HA 0.650 4.979 4.470 -0.236 0.000 0.285 419 S C -0.841 173.805 174.600 0.076 0.000 1.138 419 S CA -1.260 56.975 58.200 0.060 0.000 0.855 419 S CB 1.793 65.018 63.200 0.042 0.000 1.136 419 S HN 0.662 nan 8.310 nan 0.000 0.484 420 K N 0.907 121.338 120.400 0.050 0.000 2.205 420 K HA 0.436 4.614 4.320 -0.236 0.000 0.279 420 K C -1.000 175.591 176.600 -0.015 0.000 1.027 420 K CA -0.674 55.619 56.287 0.011 0.000 0.932 420 K CB 0.334 32.831 32.500 -0.005 0.000 1.032 420 K HN 0.674 nan 8.250 nan 0.000 0.466 421 L N 4.638 125.823 121.223 -0.063 0.000 2.315 421 L HA 0.161 4.359 4.340 -0.236 0.000 0.283 421 L C 1.043 177.887 176.870 -0.044 0.000 1.089 421 L CA -0.468 54.343 54.840 -0.047 0.000 0.833 421 L CB 0.999 43.021 42.059 -0.062 0.000 1.170 421 L HN 0.851 nan 8.230 nan 0.000 0.442 422 T N -2.363 112.190 114.554 -0.002 0.000 3.223 422 T HA 0.062 4.270 4.350 -0.236 0.000 0.259 422 T C 0.711 175.449 174.700 0.063 0.000 1.015 422 T CA -0.497 61.618 62.100 0.024 0.000 0.908 422 T CB -0.497 68.389 68.868 0.030 0.000 1.054 422 T HN 0.472 nan 8.240 nan 0.000 0.567 423 T N 2.915 117.499 114.554 0.050 0.000 2.933 423 T HA 0.148 4.356 4.350 -0.236 0.000 0.306 423 T C -0.282 174.505 174.700 0.146 0.000 1.045 423 T CA -0.297 61.852 62.100 0.082 0.000 1.143 423 T CB -0.063 68.829 68.868 0.039 0.000 1.003 423 T HN 0.483 nan 8.240 nan 0.000 0.540 424 F N 4.189 124.159 119.950 0.033 0.000 2.506 424 F HA 0.395 4.934 4.527 0.021 0.000 0.371 424 F C -0.249 175.589 175.800 0.064 0.000 1.078 424 F CA -0.680 57.350 58.000 0.051 0.000 1.195 424 F CB 0.450 39.468 39.000 0.030 0.000 1.099 424 F HN 0.198 nan 8.300 nan 0.000 0.548 425 V N 6.243 125.873 119.914 -0.473 0.000 2.334 425 V HA 0.137 4.116 4.120 -0.236 0.000 0.281 425 V C -0.396 175.268 176.094 -0.718 0.000 1.016 425 V CA -0.895 61.157 62.300 -0.413 0.000 0.832 425 V CB 1.279 33.051 31.823 -0.085 0.000 0.999 425 V HN 0.712 nan 8.190 nan 0.000 0.439 426 N N 5.585 123.823 118.700 -0.771 0.000 2.406 426 N HA 0.364 4.963 4.740 -0.236 0.000 0.251 426 N C -0.831 174.554 175.510 -0.208 0.000 1.069 426 N CA -0.325 52.307 53.050 -0.696 0.000 0.947 426 N CB 0.323 38.582 38.487 -0.379 0.000 1.111 426 N HN 0.465 nan 8.380 nan 0.000 0.497 427 F N 2.520 122.411 119.950 -0.098 0.000 2.492 427 F HA 0.765 5.145 4.527 -0.245 0.000 0.327 427 F C -2.397 173.477 175.800 0.122 0.000 1.079 427 F CA -2.877 55.152 58.000 0.048 0.000 0.967 427 F CB 0.645 39.720 39.000 0.125 0.000 1.169 427 F HN 0.239 nan 8.300 nan 0.000 0.472 428 P HA 0.201 nan 4.420 nan 0.000 0.277 428 P C 0.317 177.846 177.300 0.381 0.000 1.240 428 P CA -0.395 62.849 63.100 0.240 0.000 0.798 428 P CB 1.836 33.661 31.700 0.209 0.000 0.979 429 L N 0.287 121.651 121.223 0.234 0.000 2.551 429 L HA -0.074 4.125 4.340 -0.236 0.000 0.228 429 L C 0.807 177.885 176.870 0.347 0.000 1.153 429 L CA 0.704 55.710 54.840 0.277 0.000 0.851 429 L CB -1.008 41.143 42.059 0.154 0.000 0.959 429 L HN 0.463 nan 8.230 nan 0.000 0.451 430 D N 0.944 121.447 120.400 0.172 0.000 2.733 430 D HA -0.240 4.259 4.640 -0.236 0.000 0.228 430 D C 0.092 176.455 176.300 0.105 0.000 1.182 430 D CA 0.412 54.477 54.000 0.108 0.000 0.620 430 D CB -0.668 40.173 40.800 0.070 0.000 1.027 430 D HN 0.064 nan 8.370 nan 0.000 0.415 431 L N 0.962 122.261 121.223 0.127 0.000 2.456 431 L HA 0.283 4.481 4.340 -0.236 0.000 0.277 431 L C -0.299 176.618 176.870 0.078 0.000 1.124 431 L CA 0.045 54.912 54.840 0.046 0.000 0.880 431 L CB 0.785 42.721 42.059 -0.204 0.000 1.192 431 L HN 0.020 nan 8.230 nan 0.000 0.463 432 D N 4.795 125.238 120.400 0.072 0.000 2.392 432 D HA 0.220 4.719 4.640 -0.236 0.000 0.228 432 D C 0.293 176.649 176.300 0.092 0.000 1.074 432 D CA -0.187 53.846 54.000 0.056 0.000 0.838 432 D CB 0.953 41.763 40.800 0.017 0.000 1.067 432 D HN 0.650 nan 8.370 nan 0.000 0.511 433 L N 3.997 125.290 121.223 0.117 0.000 2.700 433 L HA 0.251 4.449 4.340 -0.236 0.000 0.234 433 L C 2.200 179.163 176.870 0.156 0.000 1.156 433 L CA -0.273 54.740 54.840 0.288 0.000 0.946 433 L CB 0.012 42.345 42.059 0.456 0.000 1.216 433 L HN 0.372 nan 8.230 nan 0.000 0.493 434 R N 1.931 122.435 120.500 0.005 0.000 2.127 434 R HA -0.217 3.982 4.340 -0.236 0.000 0.238 434 R C 1.937 178.202 176.300 -0.059 0.000 1.134 434 R CA 2.072 58.173 56.100 0.002 0.000 0.975 434 R CB -0.015 30.310 30.300 0.041 0.000 0.865 434 R HN 0.622 nan 8.270 nan 0.000 0.447 435 E N -0.501 119.533 120.200 -0.277 0.000 2.338 435 E HA -0.169 4.040 4.350 -0.236 0.000 0.197 435 E C 0.909 177.247 176.600 -0.436 0.000 1.007 435 E CA 0.917 57.068 56.400 -0.414 0.000 0.849 435 E CB -0.228 29.123 29.700 -0.581 0.000 0.774 435 E HN 0.502 nan 8.360 nan 0.000 0.506 436 F N 1.250 121.304 119.950 0.173 0.000 2.727 436 F HA 0.352 4.738 4.527 -0.236 0.000 0.302 436 F C 1.236 177.167 175.800 0.219 0.000 1.097 436 F CA -0.342 57.770 58.000 0.186 0.000 1.330 436 F CB 0.383 39.499 39.000 0.194 0.000 1.084 436 F HN 0.018 nan 8.300 nan 0.000 0.578 437 A N 0.001 123.046 122.820 0.375 0.000 2.351 437 A HA 0.322 4.501 4.320 -0.236 0.000 0.257 437 A C 1.329 179.039 177.584 0.209 0.000 1.087 437 A CA -0.136 52.135 52.037 0.389 0.000 0.798 437 A CB 0.380 19.649 19.000 0.448 0.000 1.033 437 A HN 0.203 nan 8.150 nan 0.000 0.488 438 S N 0.213 116.015 115.700 0.170 0.000 2.406 438 S HA -0.015 4.313 4.470 -0.236 0.000 0.228 438 S C 0.664 175.328 174.600 0.108 0.000 1.020 438 S CA 0.829 59.106 58.200 0.129 0.000 0.965 438 S CB -0.038 63.247 63.200 0.143 0.000 0.798 438 S HN 0.758 nan 8.310 nan 0.000 0.488 439 E N 1.127 121.396 120.200 0.116 0.000 2.175 439 E HA 0.271 4.480 4.350 -0.236 0.000 0.278 439 E C 0.096 176.724 176.600 0.046 0.000 0.969 439 E CA -0.241 56.204 56.400 0.075 0.000 0.796 439 E CB 0.895 30.640 29.700 0.075 0.000 1.104 439 E HN 0.251 nan 8.360 nan 0.000 0.395 440 N N 0.641 119.349 118.700 0.013 0.000 2.137 440 N HA -0.169 4.429 4.740 -0.236 0.000 0.190 440 N C 1.156 176.618 175.510 -0.079 0.000 1.017 440 N CA 1.717 54.755 53.050 -0.020 0.000 0.859 440 N CB 0.256 38.730 38.487 -0.022 0.000 1.002 440 N HN 0.319 nan 8.380 nan 0.000 0.428 441 T N -0.428 114.063 114.554 -0.104 0.000 3.021 441 T HA -0.038 4.170 4.350 -0.236 0.000 0.245 441 T C 0.423 174.919 174.700 -0.339 0.000 1.028 441 T CA -0.310 61.651 62.100 -0.231 0.000 1.139 441 T CB -0.298 68.481 68.868 -0.147 0.000 0.884 441 T HN 0.307 nan 8.240 nan 0.000 0.457 442 N N 1.974 120.595 118.700 -0.132 0.000 1.842 442 N HA -0.156 4.443 4.740 -0.236 0.000 0.297 442 N C -0.227 175.205 175.510 -0.130 0.000 1.344 442 N CA -0.006 53.014 53.050 -0.051 0.000 0.919 442 N CB -0.000 38.559 38.487 0.121 0.000 1.276 442 N HN 0.542 nan 8.380 nan 0.000 0.485 447 V N 2.359 122.079 119.914 -0.322 0.000 2.540 447 V HA 0.685 4.663 4.120 -0.236 0.000 0.302 447 V C -0.866 175.075 176.094 -0.255 0.000 1.035 447 V CA -0.516 61.688 62.300 -0.161 0.000 0.873 447 V CB 1.579 33.327 31.823 -0.124 0.000 0.992 447 V HN 0.691 nan 8.190 nan 0.000 0.428 448 Y N 2.389 122.695 120.300 0.009 0.000 2.536 448 Y HA 0.578 4.988 4.550 -0.235 0.000 0.347 448 Y C 0.255 176.304 175.900 0.248 0.000 1.000 448 Y CA -0.922 57.249 58.100 0.118 0.000 1.051 448 Y CB 2.157 40.661 38.460 0.073 0.000 1.259 448 Y HN 0.534 nan 8.280 nan 0.000 0.468 449 N N 1.698 120.708 118.700 0.517 0.000 2.314 449 N HA 0.328 4.927 4.740 -0.236 0.000 0.304 449 N C -1.411 174.458 175.510 0.598 0.000 1.073 449 N CA -0.776 52.583 53.050 0.515 0.000 0.822 449 N CB 2.452 41.133 38.487 0.324 0.000 1.280 449 N HN 0.504 nan 8.380 nan 0.000 0.489 450 L N 2.504 124.000 121.223 0.455 0.000 2.426 450 L HA 0.118 4.316 4.340 -0.236 0.000 0.271 450 L C 0.368 177.452 176.870 0.357 0.000 1.169 450 L CA 0.505 55.385 54.840 0.067 0.000 0.836 450 L CB 0.085 42.191 42.059 0.078 0.000 1.112 450 L HN 0.713 nan 8.230 nan 0.000 0.465 451 Y N 2.398 122.797 120.300 0.165 0.000 2.515 451 Y HA 0.819 5.231 4.550 -0.231 0.000 0.267 451 Y C -0.143 175.751 175.900 -0.010 0.000 1.058 451 Y CA -0.121 57.985 58.100 0.010 0.000 1.231 451 Y CB -0.239 38.193 38.460 -0.048 0.000 1.350 451 Y HN 0.597 nan 8.280 nan 0.000 0.554 452 A N 0.505 123.119 122.820 -0.343 0.000 2.594 452 A HA 0.787 4.966 4.320 -0.236 0.000 0.295 452 A C -2.014 175.643 177.584 0.122 0.000 1.071 452 A CA -0.623 51.366 52.037 -0.080 0.000 0.685 452 A CB 1.677 20.402 19.000 -0.457 0.000 1.285 452 A HN 0.176 nan 8.150 nan 0.000 0.405 453 V N 0.684 120.739 119.914 0.234 0.000 2.733 453 V HA 0.643 4.622 4.120 -0.236 0.000 0.306 453 V C 0.015 176.202 176.094 0.155 0.000 1.084 453 V CA -0.518 61.894 62.300 0.186 0.000 0.905 453 V CB 2.009 33.937 31.823 0.174 0.000 1.010 453 V HN 1.028 nan 8.190 nan 0.000 0.424 454 S N 4.546 120.379 115.700 0.221 0.000 2.438 454 S HA 0.487 4.815 4.470 -0.236 0.000 0.293 454 S C -0.380 174.363 174.600 0.239 0.000 1.141 454 S CA -0.680 57.662 58.200 0.238 0.000 1.080 454 S CB 0.212 63.623 63.200 0.352 0.000 0.978 454 S HN 0.741 nan 8.310 nan 0.000 0.479 455 N N 3.686 122.466 118.700 0.133 0.000 2.430 455 N HA 0.241 4.840 4.740 -0.236 0.000 0.292 455 N C -0.942 174.602 175.510 0.057 0.000 1.051 455 N CA -0.422 52.661 53.050 0.055 0.000 0.917 455 N CB 1.190 39.562 38.487 -0.192 0.000 1.164 455 N HN 0.746 nan 8.380 nan 0.000 0.484 456 H N 0.133 119.103 119.070 -0.166 0.000 2.524 456 H HA 0.366 4.777 4.556 -0.241 0.000 0.353 456 H C -1.166 173.993 175.328 -0.282 0.000 1.136 456 H CA -0.358 55.389 56.048 -0.500 0.000 1.193 456 H CB 1.647 30.977 29.762 -0.719 0.000 1.558 456 H HN 0.433 nan 8.280 nan 0.000 0.515 457 S N 3.226 118.475 115.700 -0.751 0.000 2.561 457 S HA 0.704 5.032 4.470 -0.236 0.000 0.303 457 S C -0.162 174.049 174.600 -0.649 0.000 1.110 457 S CA 0.436 58.356 58.200 -0.467 0.000 1.034 457 S CB 0.944 64.019 63.200 -0.209 0.000 1.010 457 S HN 1.161 nan 8.310 nan 0.000 0.482 458 G N 2.806 111.417 108.800 -0.316 0.000 2.366 458 G HA2 0.235 4.054 3.960 -0.236 0.000 0.190 458 G HA3 0.235 4.054 3.960 -0.236 0.000 0.190 458 G C -0.243 174.692 174.900 0.058 0.000 1.299 458 G CA 0.127 45.149 45.100 -0.131 0.000 1.056 458 G HN 1.389 nan 8.290 nan 0.000 0.468 459 T N -3.213 111.415 114.554 0.122 0.000 2.804 459 T HA 0.603 4.811 4.350 -0.236 0.000 0.272 459 T C 1.829 176.609 174.700 0.134 0.000 0.986 459 T CA 1.296 63.461 62.100 0.109 0.000 0.999 459 T CB 0.991 69.900 68.868 0.068 0.000 1.307 459 T HN 1.701 nan 8.240 nan 0.000 0.586 460 T N -1.288 113.315 114.554 0.082 0.000 2.962 460 T HA -0.020 4.189 4.350 -0.236 0.000 0.270 460 T C 1.669 176.411 174.700 0.070 0.000 1.088 460 T CA 0.577 62.717 62.100 0.067 0.000 1.127 460 T CB -0.367 68.553 68.868 0.087 0.000 0.883 460 T HN 0.370 nan 8.240 nan 0.000 0.493 461 M N 0.946 120.592 119.600 0.077 0.000 2.510 461 M HA 0.403 4.742 4.480 -0.236 0.000 0.256 461 M C 1.202 177.557 176.300 0.092 0.000 1.132 461 M CA 0.204 55.547 55.300 0.070 0.000 1.105 461 M CB -0.158 32.474 32.600 0.052 0.000 1.375 461 M HN 0.549 nan 8.290 nan 0.000 0.477 462 G N -1.323 107.550 108.800 0.121 0.000 2.506 462 G HA2 0.551 4.369 3.960 -0.236 0.000 0.292 462 G HA3 0.551 4.369 3.960 -0.236 0.000 0.292 462 G C -0.929 174.046 174.900 0.125 0.000 1.425 462 G CA -0.060 45.120 45.100 0.133 0.000 0.788 462 G HN 0.427 nan 8.290 nan 0.000 0.490 463 G N -1.330 107.520 108.800 0.083 0.000 2.345 463 G HA2 0.535 4.354 3.960 -0.236 0.000 0.285 463 G HA3 0.535 4.354 3.960 -0.236 0.000 0.285 463 G C -1.954 172.946 174.900 0.000 0.000 1.297 463 G CA -0.102 44.945 45.100 -0.088 0.000 0.875 463 G HN 1.594 nan 8.290 nan 0.000 0.506 464 H N -1.150 117.752 119.070 -0.280 0.000 2.768 464 H HA 0.794 5.208 4.556 -0.237 0.000 0.371 464 H C -1.662 173.567 175.328 -0.166 0.000 1.151 464 H CA -0.954 55.040 56.048 -0.090 0.000 1.165 464 H CB 1.552 31.282 29.762 -0.052 0.000 1.722 464 H HN 0.515 nan 8.280 nan 0.000 0.543 465 Y N 1.405 121.434 120.300 -0.452 0.000 2.446 465 Y HA 0.495 4.908 4.550 -0.229 0.000 0.338 465 Y C 0.561 176.096 175.900 -0.609 0.000 1.055 465 Y CA -0.077 57.827 58.100 -0.328 0.000 1.101 465 Y CB 2.258 40.713 38.460 -0.008 0.000 1.221 465 Y HN 0.805 nan 8.280 nan 0.000 0.460 466 T N -0.795 113.680 114.554 -0.133 0.000 2.804 466 T HA 0.941 5.149 4.350 -0.236 0.000 0.290 466 T C -1.092 173.617 174.700 0.014 0.000 1.099 466 T CA -1.012 61.059 62.100 -0.050 0.000 1.011 466 T CB 1.707 70.559 68.868 -0.027 0.000 1.291 466 T HN 0.798 nan 8.240 nan 0.000 0.523 467 A N 0.487 123.367 122.820 0.100 0.000 2.435 467 A HA 0.757 4.935 4.320 -0.236 0.000 0.304 467 A C -1.859 175.939 177.584 0.357 0.000 1.064 467 A CA -0.868 51.238 52.037 0.114 0.000 0.727 467 A CB 1.046 20.097 19.000 0.085 0.000 1.284 467 A HN 0.716 nan 8.150 nan 0.000 0.415 468 Y N -0.211 120.296 120.300 0.345 0.000 2.335 468 Y HA 0.600 4.997 4.550 -0.255 0.000 0.338 468 Y C 0.088 176.331 175.900 0.571 0.000 0.977 468 Y CA -1.806 56.582 58.100 0.480 0.000 1.114 468 Y CB 1.505 40.207 38.460 0.403 0.000 1.182 468 Y HN 0.704 nan 8.280 nan 0.000 0.463 469 C N 3.312 123.074 119.300 0.770 0.000 2.783 469 C HA 0.512 4.830 4.460 -0.236 0.000 0.312 469 C C -0.141 174.854 174.990 0.009 0.000 1.182 469 C CA -1.329 57.895 59.018 0.344 0.000 1.432 469 C CB 2.311 30.178 27.740 0.212 0.000 1.933 469 C HN 0.815 nan 8.230 nan 0.000 0.473 470 R N 1.647 121.738 120.500 -0.680 0.000 2.254 470 R HA 0.378 4.577 4.340 -0.236 0.000 0.318 470 R C 0.218 176.399 176.300 -0.199 0.000 1.031 470 R CA 0.260 55.839 56.100 -0.867 0.000 0.905 470 R CB 1.271 30.729 30.300 -1.403 0.000 1.050 470 R HN 0.888 nan 8.270 nan 0.000 0.456 471 S N 4.971 120.666 115.700 -0.009 0.000 2.533 471 S HA 0.115 4.444 4.470 -0.236 0.000 0.282 471 S C -1.603 173.038 174.600 0.068 0.000 1.304 471 S CA -1.309 56.990 58.200 0.164 0.000 1.063 471 S CB 1.008 64.358 63.200 0.249 0.000 0.881 471 S HN 0.490 nan 8.310 nan 0.000 0.493 472 P HA -0.006 nan 4.420 nan 0.000 0.215 472 P C 1.569 178.853 177.300 -0.027 0.000 1.153 472 P CA 1.336 64.400 63.100 -0.061 0.000 0.853 472 P CB -0.252 31.341 31.700 -0.177 0.000 0.788 473 G N -0.800 108.019 108.800 0.033 0.000 2.421 473 G HA2 -0.225 3.594 3.960 -0.236 0.000 0.216 473 G HA3 -0.225 3.594 3.960 -0.236 0.000 0.216 473 G C 1.458 176.388 174.900 0.050 0.000 1.171 473 G CA 1.867 46.992 45.100 0.041 0.000 0.775 473 G HN 0.408 nan 8.290 nan 0.000 0.543 474 T N -3.840 110.762 114.554 0.079 0.000 2.990 474 T HA 0.398 4.607 4.350 -0.236 0.000 0.250 474 T C 1.969 176.698 174.700 0.047 0.000 1.041 474 T CA 0.928 63.071 62.100 0.071 0.000 1.010 474 T CB 0.391 69.322 68.868 0.106 0.000 1.003 474 T HN 1.403 nan 8.240 nan 0.000 0.499 475 G N 1.406 110.218 108.800 0.020 0.000 2.184 475 G HA2 -0.218 3.600 3.960 -0.236 0.000 0.264 475 G HA3 -0.218 3.600 3.960 -0.236 0.000 0.264 475 G C -0.108 174.771 174.900 -0.036 0.000 0.975 475 G CA 0.177 45.268 45.100 -0.015 0.000 0.642 475 G HN 0.597 nan 8.290 nan 0.000 0.536 476 E N -0.649 119.554 120.200 0.005 0.000 2.313 476 E HA 0.490 4.698 4.350 -0.236 0.000 0.272 476 E C -0.150 176.404 176.600 -0.077 0.000 1.038 476 E CA -0.606 55.799 56.400 0.010 0.000 0.863 476 E CB 0.706 30.419 29.700 0.022 0.000 1.060 476 E HN 0.346 nan 8.360 nan 0.000 0.402 477 W N 0.580 121.812 121.300 -0.112 0.000 2.449 477 W HA 0.269 4.798 4.660 -0.218 0.000 0.331 477 W C 0.194 176.507 176.519 -0.343 0.000 1.119 477 W CA 0.012 57.323 57.345 -0.056 0.000 1.240 477 W CB 0.791 30.231 29.460 -0.033 0.000 1.251 477 W HN 0.478 nan 8.180 nan 0.000 0.576 478 H N -0.474 118.775 119.070 0.298 0.000 2.928 478 H HA 0.447 4.862 4.556 -0.235 0.000 0.371 478 H C -0.635 174.779 175.328 0.143 0.000 1.186 478 H CA -0.906 55.177 56.048 0.057 0.000 1.134 478 H CB 1.692 31.298 29.762 -0.260 0.000 1.824 478 H HN 0.076 nan 8.280 nan 0.000 0.554 479 T N 2.439 117.073 114.554 0.133 0.000 2.799 479 T HA 0.343 4.551 4.350 -0.236 0.000 0.286 479 T C -0.800 173.932 174.700 0.053 0.000 0.973 479 T CA -0.379 61.893 62.100 0.286 0.000 1.035 479 T CB -0.058 68.951 68.868 0.235 0.000 0.932 479 T HN 0.220 nan 8.240 nan 0.000 0.469 480 F N 2.973 123.067 119.950 0.241 0.000 2.375 480 F HA 0.388 4.772 4.527 -0.240 0.000 0.361 480 F C 0.679 176.553 175.800 0.124 0.000 1.117 480 F CA -0.986 57.095 58.000 0.135 0.000 1.037 480 F CB 0.917 39.968 39.000 0.086 0.000 1.192 480 F HN 0.489 nan 8.300 nan 0.000 0.452 481 N N 3.652 122.501 118.700 0.249 0.000 2.696 481 N HA 0.205 4.803 4.740 -0.236 0.000 0.246 481 N C -0.355 175.276 175.510 0.202 0.000 1.057 481 N CA -0.316 52.876 53.050 0.236 0.000 0.867 481 N CB 0.310 38.941 38.487 0.239 0.000 1.141 481 N HN 0.578 nan 8.380 nan 0.000 0.517 482 D N 0.331 120.844 120.400 0.189 0.000 3.750 482 D HA -0.361 4.138 4.640 -0.236 0.000 0.149 482 D C 1.320 177.685 176.300 0.109 0.000 0.867 482 D CA 2.211 56.289 54.000 0.129 0.000 1.010 482 D CB -1.090 39.781 40.800 0.117 0.000 0.462 482 D HN 0.573 nan 8.370 nan 0.000 0.436 483 S N -0.525 115.218 115.700 0.072 0.000 2.442 483 S HA -0.056 4.273 4.470 -0.236 0.000 0.236 483 S C 0.988 175.610 174.600 0.036 0.000 1.007 483 S CA 1.358 59.585 58.200 0.045 0.000 0.965 483 S CB 0.029 63.244 63.200 0.024 0.000 0.773 483 S HN 0.514 nan 8.310 nan 0.000 0.504 484 S N 0.978 116.707 115.700 0.049 0.000 2.452 484 S HA 0.542 4.871 4.470 -0.236 0.000 0.284 484 S C -0.704 173.888 174.600 -0.014 0.000 1.171 484 S CA -0.670 57.542 58.200 0.020 0.000 1.064 484 S CB 0.788 64.010 63.200 0.035 0.000 0.967 484 S HN 0.261 nan 8.310 nan 0.000 0.484 485 V N 5.552 125.408 119.914 -0.098 0.000 2.407 485 V HA 0.589 4.567 4.120 -0.236 0.000 0.291 485 V C 0.133 176.123 176.094 -0.173 0.000 1.018 485 V CA -0.720 61.418 62.300 -0.270 0.000 0.842 485 V CB 1.388 32.948 31.823 -0.437 0.000 0.996 485 V HN 1.008 nan 8.190 nan 0.000 0.426 486 T N 3.370 117.855 114.554 -0.115 0.000 2.893 486 T HA 0.714 4.923 4.350 -0.236 0.000 0.291 486 T C -3.072 171.659 174.700 0.051 0.000 1.028 486 T CA -2.538 59.554 62.100 -0.012 0.000 0.995 486 T CB 2.424 71.288 68.868 -0.006 0.000 1.051 486 T HN 0.351 nan 8.240 nan 0.000 0.470 487 P HA 0.356 nan 4.420 nan 0.000 0.272 487 P C -0.415 176.821 177.300 -0.108 0.000 1.223 487 P CA -0.551 62.489 63.100 -0.100 0.000 0.784 487 P CB 0.391 32.049 31.700 -0.070 0.000 0.923 488 M N -0.789 118.723 119.600 -0.148 0.000 2.622 488 M HA 0.614 4.953 4.480 -0.236 0.000 0.276 488 M C -0.822 175.424 176.300 -0.090 0.000 1.265 488 M CA -0.892 54.338 55.300 -0.117 0.000 0.850 488 M CB 2.192 34.690 32.600 -0.170 0.000 1.720 488 M HN 0.174 nan 8.290 nan 0.000 0.465 489 S N 0.429 116.061 115.700 -0.114 0.000 2.616 489 S HA 0.394 4.723 4.470 -0.236 0.000 0.277 489 S C 0.936 175.402 174.600 -0.223 0.000 1.234 489 S CA 0.052 58.192 58.200 -0.100 0.000 1.028 489 S CB 1.319 64.468 63.200 -0.084 0.000 0.988 489 S HN 0.929 nan 8.310 nan 0.000 0.522 490 S N 2.328 117.885 115.700 -0.238 0.000 2.474 490 S HA -0.110 4.219 4.470 -0.236 0.000 0.235 490 S C 1.784 176.160 174.600 -0.372 0.000 0.997 490 S CA 1.146 59.022 58.200 -0.539 0.000 0.949 490 S CB -0.958 62.052 63.200 -0.317 0.000 0.766 490 S HN 0.983 nan 8.310 nan 0.000 0.517 491 S N 1.230 116.797 115.700 -0.220 0.000 2.515 491 S HA -0.021 4.307 4.470 -0.236 0.000 0.231 491 S C 1.565 176.050 174.600 -0.192 0.000 0.987 491 S CA 0.426 58.523 58.200 -0.172 0.000 0.936 491 S CB -0.500 62.632 63.200 -0.112 0.000 0.766 491 S HN 0.705 nan 8.310 nan 0.000 0.528 492 Q N 0.282 119.935 119.800 -0.244 0.000 2.319 492 Q HA 0.295 4.493 4.340 -0.236 0.000 0.202 492 Q C 1.531 177.353 176.000 -0.297 0.000 0.896 492 Q CA 0.041 55.699 55.803 -0.242 0.000 0.942 492 Q CB 0.192 28.779 28.738 -0.251 0.000 1.083 492 Q HN 0.435 nan 8.270 nan 0.000 0.510 493 V N 0.619 120.322 119.914 -0.353 0.000 2.488 493 V HA -0.109 3.870 4.120 -0.236 0.000 0.246 493 V C 0.902 177.065 176.094 0.114 0.000 1.046 493 V CA 1.159 63.305 62.300 -0.256 0.000 1.053 493 V CB -0.133 31.337 31.823 -0.588 0.000 0.679 493 V HN 0.240 nan 8.190 nan 0.000 0.458 494 R N 1.296 121.755 120.500 -0.067 0.000 2.248 494 R HA 0.399 4.598 4.340 -0.236 0.000 0.328 494 R C 0.135 176.555 176.300 0.201 0.000 1.067 494 R CA 0.314 56.357 56.100 -0.094 0.000 0.924 494 R CB 0.658 30.729 30.300 -0.381 0.000 1.013 494 R HN 0.582 nan 8.270 nan 0.000 0.454 495 T N -1.309 113.505 114.554 0.432 0.000 2.841 495 T HA 0.398 4.606 4.350 -0.236 0.000 0.296 495 T C 0.185 175.182 174.700 0.495 0.000 1.166 495 T CA -0.982 61.312 62.100 0.324 0.000 1.007 495 T CB 1.502 70.533 68.868 0.271 0.000 1.253 495 T HN 0.440 nan 8.240 nan 0.000 0.511 513 A N 0.618 123.566 122.820 0.215 0.000 2.566 513 A HA 0.228 4.406 4.320 -0.236 0.000 0.245 513 A C 0.317 178.010 177.584 0.180 0.000 1.056 513 A CA 0.706 52.844 52.037 0.169 0.000 0.757 513 A CB 0.182 19.286 19.000 0.174 0.000 0.979 513 A HN 0.293 nan 8.150 nan 0.000 0.508 514 Y N 2.288 122.601 120.300 0.021 0.000 2.784 514 Y HA 0.430 4.836 4.550 -0.240 0.000 0.267 514 Y C -0.105 175.824 175.900 0.049 0.000 1.117 514 Y CA 0.143 58.266 58.100 0.038 0.000 1.231 514 Y CB 0.215 38.757 38.460 0.137 0.000 1.441 514 Y HN 0.458 nan 8.280 nan 0.000 0.469 515 L N 2.433 123.658 121.223 0.003 0.000 2.341 515 L HA 0.481 4.680 4.340 -0.236 0.000 0.278 515 L C -1.306 175.464 176.870 -0.165 0.000 1.005 515 L CA -0.655 54.077 54.840 -0.181 0.000 0.818 515 L CB 2.315 44.261 42.059 -0.187 0.000 1.259 515 L HN -0.095 nan 8.230 nan 0.000 0.418 516 L N 3.129 124.158 121.223 -0.323 0.000 2.322 516 L HA 0.517 4.716 4.340 -0.236 0.000 0.281 516 L C -1.162 175.477 176.870 -0.385 0.000 1.014 516 L CA -0.396 54.247 54.840 -0.328 0.000 0.815 516 L CB 1.580 43.432 42.059 -0.345 0.000 1.247 516 L HN 0.366 nan 8.230 nan 0.000 0.421 517 F N 2.349 122.064 119.950 -0.392 0.000 2.375 517 F HA 0.464 4.847 4.527 -0.240 0.000 0.361 517 F C -0.266 175.215 175.800 -0.532 0.000 1.117 517 F CA -0.467 57.287 58.000 -0.411 0.000 1.037 517 F CB 0.810 39.403 39.000 -0.679 0.000 1.192 517 F HN 0.223 nan 8.300 nan 0.000 0.452 518 Y N 1.616 121.986 120.300 0.116 0.000 2.446 518 Y HA 0.445 4.851 4.550 -0.240 0.000 0.338 518 Y C 0.018 176.245 175.900 0.545 0.000 1.055 518 Y CA -1.002 57.272 58.100 0.291 0.000 1.101 518 Y CB 1.698 40.227 38.460 0.115 0.000 1.221 518 Y HN 0.523 nan 8.280 nan 0.000 0.460 519 E N 2.404 123.061 120.200 0.762 0.000 2.212 519 E HA 0.446 4.655 4.350 -0.236 0.000 0.268 519 E C -1.586 175.234 176.600 0.366 0.000 0.902 519 E CA -1.220 55.480 56.400 0.499 0.000 0.779 519 E CB 2.354 32.176 29.700 0.204 0.000 1.172 519 E HN 0.416 nan 8.360 nan 0.000 0.409 520 L N 2.348 123.625 121.223 0.091 0.000 2.455 520 L HA 0.320 4.518 4.340 -0.236 0.000 0.272 520 L C -0.171 176.575 176.870 -0.206 0.000 1.174 520 L CA 0.367 54.962 54.840 -0.408 0.000 0.869 520 L CB 0.507 42.336 42.059 -0.383 0.000 1.130 520 L HN 0.813 nan 8.230 nan 0.000 0.474 521 A N 0.000 122.683 122.820 -0.228 0.000 2.254 521 A HA 0.000 4.178 4.320 -0.236 0.000 0.244 521 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 521 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 521 A HN 0.000 nan 8.150 nan 0.000 0.486