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 1d8h_1_B DATA FIRST_RESID 239 DATA SEQUENCE HMYRNVPIWA QKWKPTIKAL QSINVKDLKI DPSFLNIIPD DDLTKSVQDW DATA SEQUENCE VYATIYSIAP ELRSFIELEM KFGVIIDAKG PDRVNPPVSS QCVFTELDAH DATA SEQUENCE LTPNIDASLF KELSKYIRGI SEVTENTGKF SIIESQTRDS VYRVGXXXXX DATA SEQUENCE PRFLRMSTDI KTGRVGQFIE KRHVAQLLLY SPKDSYDVKI SLNLELPVPD DATA SEQUENCE NDPPEKYKSQ SPISERTKDR VSYIHNDSCT RIDITKVENH XXXXXXXXSE DATA SEQUENCE TTHEVELEIN TPALLNAFDN ITNDSKEYAS LIRTFLNNGT IIRRKLSSLS DATA SEQUENCE Y 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 239 H HA 0.000 nan 4.556 nan 0.000 0.296 239 H C 0.000 175.269 175.328 -0.098 0.000 0.993 239 H CA 0.000 55.869 56.048 -0.299 0.000 1.023 239 H CB 0.000 29.312 29.762 -0.749 0.000 1.292 240 M N -0.292 118.804 119.600 -0.840 0.000 2.556 240 M HA 0.294 4.774 4.480 -0.000 0.000 0.245 240 M C 0.265 176.211 176.300 -0.589 0.000 1.128 240 M CA 0.903 55.829 55.300 -0.623 0.000 1.069 240 M CB -0.383 31.726 32.600 -0.818 0.000 1.469 240 M HN 0.108 nan 8.290 nan 0.000 0.494 241 Y N 1.542 121.832 120.300 -0.017 0.000 2.500 241 Y HA 0.383 4.933 4.550 -0.000 0.000 0.246 241 Y C 0.611 176.539 175.900 0.047 0.000 1.146 241 Y CA -0.921 57.184 58.100 0.010 0.000 1.230 241 Y CB 0.594 39.043 38.460 -0.019 0.000 1.214 241 Y HN 0.215 nan 8.280 nan 0.000 0.526 242 R N 0.923 121.543 120.500 0.199 0.000 2.888 242 R HA 0.567 4.907 4.340 -0.000 0.000 0.264 242 R C -1.415 174.962 176.300 0.128 0.000 1.045 242 R CA -1.098 55.100 56.100 0.162 0.000 0.962 242 R CB 1.221 31.613 30.300 0.153 0.000 1.210 242 R HN 0.108 nan 8.270 nan 0.000 0.479 243 N N -0.770 117.896 118.700 -0.056 0.000 2.249 243 N HA 0.484 5.224 4.740 -0.000 0.000 0.296 243 N C -1.452 173.807 175.510 -0.418 0.000 1.051 243 N CA -0.954 51.936 53.050 -0.265 0.000 0.815 243 N CB 2.831 41.220 38.487 -0.162 0.000 1.487 243 N HN 0.448 nan 8.380 nan 0.000 0.475 244 V N 0.721 120.198 119.914 -0.729 0.000 2.709 244 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 244 V C -2.820 172.935 176.094 -0.566 0.000 1.062 244 V CA -2.223 59.705 62.300 -0.621 0.000 0.901 244 V CB 1.996 33.453 31.823 -0.610 0.000 1.003 244 V HN 0.690 nan 8.190 nan 0.000 0.425 245 P HA 0.370 nan 4.420 nan 0.000 0.271 245 P C 1.300 178.242 177.300 -0.597 0.000 1.216 245 P CA 0.012 62.799 63.100 -0.522 0.000 0.776 245 P CB 0.731 32.058 31.700 -0.622 0.000 0.881 246 I N 2.067 122.455 120.570 -0.304 0.000 2.181 246 I HA -0.270 3.900 4.170 -0.000 0.000 0.247 246 I C 1.989 178.023 176.117 -0.138 0.000 1.081 246 I CA 1.786 62.995 61.300 -0.151 0.000 1.340 246 I CB -0.540 37.453 38.000 -0.011 0.000 1.036 246 I HN 0.599 nan 8.210 nan 0.000 0.417 247 W N 0.942 122.249 121.300 0.011 0.000 2.699 247 W HA 0.199 4.859 4.660 0.000 0.000 0.249 247 W C 1.745 178.284 176.519 0.033 0.000 1.280 247 W CA 0.706 58.069 57.345 0.028 0.000 1.345 247 W CB -0.667 28.806 29.460 0.022 0.000 1.128 247 W HN 0.099 nan 8.180 nan 0.000 0.642 248 A N 0.647 122.968 122.820 -0.831 0.000 2.303 248 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 248 A C 1.030 178.456 177.584 -0.262 0.000 1.205 248 A CA -0.243 51.413 52.037 -0.636 0.000 0.875 248 A CB -0.298 18.113 19.000 -0.983 0.000 0.910 248 A HN 0.293 nan 8.150 nan 0.000 0.501 249 Q N -0.194 119.506 119.800 -0.165 0.000 2.373 249 Q HA 0.308 4.648 4.340 -0.000 0.000 0.255 249 Q C 0.239 176.314 176.000 0.124 0.000 0.980 249 Q CA 0.376 56.196 55.803 0.029 0.000 0.882 249 Q CB 0.819 29.631 28.738 0.125 0.000 1.249 249 Q HN 0.344 nan 8.270 nan 0.000 0.438 250 K N 0.482 121.011 120.400 0.214 0.000 2.550 250 K HA 0.096 4.416 4.320 -0.000 0.000 0.205 250 K C -0.550 176.297 176.600 0.412 0.000 1.429 250 K CA -0.181 56.252 56.287 0.244 0.000 0.997 250 K CB 0.800 33.408 32.500 0.180 0.000 1.328 250 K HN 0.617 nan 8.250 nan 0.000 0.546 251 W N 3.495 124.856 121.300 0.102 0.000 2.332 251 W HA 0.252 4.912 4.660 0.000 0.000 0.306 251 W C -0.695 175.818 176.519 -0.010 0.000 1.149 251 W CA -0.591 56.769 57.345 0.024 0.000 1.271 251 W CB 0.819 30.260 29.460 -0.031 0.000 1.243 251 W HN -0.243 nan 8.180 nan 0.000 0.459 252 K N 8.735 128.837 120.400 -0.497 0.000 2.347 252 K HA 0.265 4.585 4.320 -0.000 0.000 0.262 252 K C -2.202 173.401 176.600 -1.661 0.000 1.052 252 K CA -1.874 53.908 56.287 -0.840 0.000 0.946 252 K CB 1.151 33.349 32.500 -0.503 0.000 1.220 252 K HN 0.155 nan 8.250 nan 0.000 0.450 253 P HA -0.031 nan 4.420 nan 0.000 0.268 253 P C -0.378 176.452 177.300 -0.784 0.000 1.204 253 P CA -0.178 62.237 63.100 -1.142 0.000 0.768 253 P CB 0.666 31.912 31.700 -0.757 0.000 0.842 254 T N 1.154 115.395 114.554 -0.522 0.000 2.928 254 T HA 0.242 4.592 4.350 -0.000 0.000 0.305 254 T C 0.386 174.943 174.700 -0.239 0.000 1.035 254 T CA -0.293 61.613 62.100 -0.322 0.000 1.145 254 T CB -0.394 68.376 68.868 -0.163 0.000 0.963 254 T HN 0.196 nan 8.240 nan 0.000 0.545 255 I N 3.257 123.720 120.570 -0.179 0.000 2.328 255 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 255 I C 0.551 176.636 176.117 -0.054 0.000 1.012 255 I CA -1.019 60.230 61.300 -0.085 0.000 1.195 255 I CB 1.168 39.166 38.000 -0.004 0.000 1.350 255 I HN 0.387 nan 8.210 nan 0.000 0.464 256 K N 4.809 125.185 120.400 -0.040 0.000 2.451 256 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 256 K C 0.040 176.626 176.600 -0.023 0.000 1.020 256 K CA -0.071 56.197 56.287 -0.031 0.000 1.008 256 K CB 0.917 33.403 32.500 -0.023 0.000 0.917 256 K HN 0.697 nan 8.250 nan 0.000 0.478 257 A N 4.369 127.171 122.820 -0.030 0.000 2.425 257 A HA 0.192 4.512 4.320 -0.000 0.000 0.249 257 A C 0.180 177.748 177.584 -0.026 0.000 1.084 257 A CA -0.443 51.576 52.037 -0.030 0.000 0.781 257 A CB -0.007 18.968 19.000 -0.042 0.000 1.019 257 A HN 0.696 nan 8.150 nan 0.000 0.490 258 L N 1.105 122.314 121.223 -0.023 0.000 2.506 258 L HA 0.086 4.426 4.340 -0.000 0.000 0.281 258 L C 0.809 177.665 176.870 -0.023 0.000 1.228 258 L CA 0.250 55.079 54.840 -0.019 0.000 0.850 258 L CB 0.308 42.357 42.059 -0.016 0.000 1.110 258 L HN 0.853 nan 8.230 nan 0.000 0.496 259 Q N 1.498 121.288 119.800 -0.017 0.000 2.222 259 Q HA 0.251 4.591 4.340 -0.000 0.000 0.252 259 Q C -0.736 175.256 176.000 -0.014 0.000 0.926 259 Q CA -0.469 55.324 55.803 -0.017 0.000 0.899 259 Q CB 1.543 30.274 28.738 -0.011 0.000 1.250 259 Q HN 0.570 nan 8.270 nan 0.000 0.441 260 S N 4.613 120.305 115.700 -0.014 0.000 2.503 260 S HA 0.261 4.731 4.470 -0.000 0.000 0.317 260 S C 0.532 175.129 174.600 -0.004 0.000 1.162 260 S CA -0.411 57.784 58.200 -0.009 0.000 1.124 260 S CB -0.966 62.230 63.200 -0.007 0.000 1.207 260 S HN 0.560 nan 8.310 nan 0.000 0.538 261 I N 1.513 122.081 120.570 -0.004 0.000 3.433 261 I HA 0.194 4.364 4.170 -0.000 0.000 0.265 261 I C 1.896 178.013 176.117 0.000 0.000 1.186 261 I CA -0.332 60.967 61.300 -0.001 0.000 1.008 261 I CB -0.215 37.784 38.000 -0.001 0.000 1.552 261 I HN 0.593 nan 8.210 nan 0.000 0.790 262 N N 1.246 119.947 118.700 0.002 0.000 2.617 262 N HA 0.270 5.010 4.740 -0.000 0.000 0.198 262 N C 0.329 175.841 175.510 0.003 0.000 1.317 262 N CA 0.699 53.750 53.050 0.002 0.000 0.892 262 N CB -1.391 37.097 38.487 0.003 0.000 1.041 262 N HN 0.563 nan 8.380 nan 0.000 0.450 263 V N 0.412 120.327 119.914 0.002 0.000 2.421 263 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 263 V C 0.977 177.072 176.094 0.002 0.000 1.031 263 V CA -0.442 61.859 62.300 0.002 0.000 1.032 263 V CB -0.383 31.441 31.823 0.001 0.000 1.009 263 V HN 0.708 nan 8.190 nan 0.000 0.477 264 K N 5.373 125.774 120.400 0.003 0.000 5.073 264 K HA -0.159 4.161 4.320 -0.000 0.000 0.322 264 K C -0.224 176.378 176.600 0.003 0.000 0.716 264 K CA 0.743 57.032 56.287 0.003 0.000 0.891 264 K CB -0.573 31.929 32.500 0.003 0.000 2.014 264 K HN 0.933 nan 8.250 nan 0.000 0.363 265 D N 3.832 124.234 120.400 0.004 0.000 5.290 265 D HA -0.153 4.487 4.640 -0.000 0.000 0.213 265 D C 0.583 176.885 176.300 0.004 0.000 1.366 265 D CA 0.896 54.899 54.000 0.004 0.000 0.836 265 D CB -0.102 40.701 40.800 0.005 0.000 1.333 265 D HN 0.298 nan 8.370 nan 0.000 0.758 266 L N 1.913 123.138 121.223 0.004 0.000 2.529 266 L HA -0.100 4.240 4.340 -0.000 0.000 0.287 266 L C 2.022 178.895 176.870 0.005 0.000 1.241 266 L CA 0.353 55.195 54.840 0.004 0.000 0.857 266 L CB 0.246 42.307 42.059 0.003 0.000 1.113 266 L HN 0.159 nan 8.230 nan 0.000 0.504 267 K N 2.077 122.480 120.400 0.005 0.000 2.288 267 K HA 0.140 4.460 4.320 -0.000 0.000 0.201 267 K C 0.360 176.965 176.600 0.008 0.000 1.048 267 K CA 0.939 57.229 56.287 0.006 0.000 0.956 267 K CB 0.172 32.675 32.500 0.004 0.000 0.746 267 K HN 0.563 nan 8.250 nan 0.000 0.461 268 I N 0.968 121.543 120.570 0.008 0.000 2.769 268 I HA 0.164 4.334 4.170 -0.000 0.000 0.298 268 I C -1.522 174.602 176.117 0.012 0.000 1.128 268 I CA -0.900 60.407 61.300 0.012 0.000 1.031 268 I CB 2.218 40.225 38.000 0.012 0.000 1.235 268 I HN -0.151 nan 8.210 nan 0.000 0.423 269 D N 7.721 128.131 120.400 0.018 0.000 2.414 269 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 269 D C -1.679 174.628 176.300 0.012 0.000 1.129 269 D CA -1.266 52.745 54.000 0.018 0.000 0.885 269 D CB 1.315 42.134 40.800 0.033 0.000 1.198 269 D HN 0.355 nan 8.370 nan 0.000 0.437 270 P HA -0.058 nan 4.420 nan 0.000 0.217 270 P C -0.295 176.989 177.300 -0.026 0.000 1.150 270 P CA 1.003 64.094 63.100 -0.015 0.000 0.832 270 P CB 0.363 32.049 31.700 -0.024 0.000 0.787 271 S N -2.628 113.054 115.700 -0.031 0.000 2.655 271 S HA 0.290 4.760 4.470 -0.000 0.000 0.266 271 S C 0.078 174.679 174.600 0.002 0.000 1.149 271 S CA -0.722 57.435 58.200 -0.071 0.000 0.818 271 S CB -0.099 62.947 63.200 -0.257 0.000 1.130 271 S HN 0.052 nan 8.310 nan 0.000 0.476 272 F N -0.228 119.723 119.950 0.002 0.000 2.769 272 F HA 0.532 5.059 4.527 -0.000 0.000 0.304 272 F C 0.636 176.438 175.800 0.003 0.000 1.158 272 F CA -0.106 57.896 58.000 0.003 0.000 1.398 272 F CB -0.615 38.387 39.000 0.003 0.000 1.094 272 F HN 0.344 nan 8.300 nan 0.000 0.553 273 L N 0.175 121.321 121.223 -0.129 0.000 2.906 273 L HA 0.238 4.577 4.340 -0.000 0.000 0.255 273 L C 0.509 177.354 176.870 -0.042 0.000 1.166 273 L CA -0.281 54.519 54.840 -0.067 0.000 0.977 273 L CB -0.452 41.514 42.059 -0.156 0.000 1.313 273 L HN 0.093 nan 8.230 nan 0.000 0.549 274 N N 2.127 120.809 118.700 -0.030 0.000 2.727 274 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 274 N C -0.574 174.911 175.510 -0.040 0.000 1.048 274 N CA 1.220 54.257 53.050 -0.021 0.000 0.714 274 N CB -0.770 37.719 38.487 0.003 0.000 0.959 274 N HN 0.552 nan 8.380 nan 0.000 0.544 275 I N -3.543 116.983 120.570 -0.072 0.000 3.074 275 I HA 0.611 4.781 4.170 -0.000 0.000 0.310 275 I C -0.108 175.965 176.117 -0.073 0.000 1.153 275 I CA -1.177 60.084 61.300 -0.065 0.000 0.993 275 I CB 1.495 39.452 38.000 -0.071 0.000 1.237 275 I HN -0.155 nan 8.210 nan 0.000 0.443 276 I N 3.774 124.311 120.570 -0.054 0.000 2.307 276 I HA 0.424 4.593 4.170 -0.000 0.000 0.289 276 I C -2.212 173.871 176.117 -0.055 0.000 1.021 276 I CA -1.643 59.625 61.300 -0.053 0.000 1.224 276 I CB 0.873 38.853 38.000 -0.035 0.000 1.376 276 I HN 0.382 nan 8.210 nan 0.000 0.470 277 P HA 0.058 nan 4.420 nan 0.000 0.269 277 P C -0.687 176.590 177.300 -0.038 0.000 1.209 277 P CA -0.240 62.826 63.100 -0.058 0.000 0.776 277 P CB 0.507 32.168 31.700 -0.066 0.000 0.876 278 D N 1.675 122.058 120.400 -0.029 0.000 2.382 278 D HA 0.008 4.648 4.640 -0.000 0.000 0.245 278 D C 0.449 176.740 176.300 -0.015 0.000 1.120 278 D CA 0.266 54.254 54.000 -0.019 0.000 0.890 278 D CB 0.600 41.393 40.800 -0.012 0.000 1.201 278 D HN 0.479 nan 8.370 nan 0.000 0.433 279 D N 1.087 121.480 120.400 -0.011 0.000 2.369 279 D HA -0.084 4.556 4.640 -0.000 0.000 0.241 279 D C 0.314 176.614 176.300 -0.000 0.000 1.271 279 D CA -0.327 53.668 54.000 -0.008 0.000 0.942 279 D CB 0.936 41.730 40.800 -0.009 0.000 1.129 279 D HN 0.134 nan 8.370 nan 0.000 0.476 280 D N -0.673 119.729 120.400 0.004 0.000 2.183 280 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 280 D C 1.805 178.115 176.300 0.016 0.000 0.969 280 D CA 0.369 54.376 54.000 0.012 0.000 0.842 280 D CB -0.073 40.736 40.800 0.014 0.000 0.957 280 D HN 0.443 nan 8.370 nan 0.000 0.484 281 L N -0.241 120.987 121.223 0.008 0.000 2.044 281 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 281 L C 2.035 178.914 176.870 0.015 0.000 1.075 281 L CA 1.261 56.104 54.840 0.005 0.000 0.747 281 L CB -0.424 41.628 42.059 -0.012 0.000 0.903 281 L HN -0.019 nan 8.230 nan 0.000 0.435 282 T N -0.337 114.224 114.554 0.012 0.000 2.708 282 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 282 T C 1.828 176.554 174.700 0.043 0.000 1.037 282 T CA 1.550 63.662 62.100 0.021 0.000 1.146 282 T CB -0.132 68.740 68.868 0.007 0.000 0.865 282 T HN 0.250 nan 8.240 nan 0.000 0.435 283 K N 0.856 121.278 120.400 0.037 0.000 2.000 283 K HA -0.160 4.160 4.320 -0.000 0.000 0.218 283 K C 2.701 179.355 176.600 0.090 0.000 1.053 283 K CA 1.745 58.062 56.287 0.049 0.000 0.946 283 K CB -0.346 32.171 32.500 0.029 0.000 0.723 283 K HN 0.145 nan 8.250 nan 0.000 0.446 284 S N 0.190 115.940 115.700 0.082 0.000 2.381 284 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 284 S C 1.940 176.650 174.600 0.183 0.000 1.052 284 S CA 1.753 60.019 58.200 0.111 0.000 1.068 284 S CB -0.297 62.940 63.200 0.061 0.000 0.918 284 S HN 0.145 nan 8.310 nan 0.000 0.448 285 V N 1.199 121.208 119.914 0.158 0.000 2.346 285 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 285 V C 2.384 178.671 176.094 0.321 0.000 1.037 285 V CA 1.467 63.909 62.300 0.238 0.000 1.029 285 V CB -0.815 31.104 31.823 0.161 0.000 0.663 285 V HN 0.440 nan 8.190 nan 0.000 0.454 286 Q N -0.043 119.897 119.800 0.235 0.000 2.065 286 Q HA -0.335 4.005 4.340 -0.000 0.000 0.213 286 Q C 2.077 178.305 176.000 0.380 0.000 1.012 286 Q CA 2.467 58.433 55.803 0.272 0.000 0.876 286 Q CB -0.309 28.527 28.738 0.163 0.000 0.954 286 Q HN 0.605 nan 8.270 nan 0.000 0.413 287 D N -1.132 119.442 120.400 0.291 0.000 2.123 287 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 287 D C 1.334 177.839 176.300 0.342 0.000 0.976 287 D CA 0.756 54.917 54.000 0.269 0.000 0.831 287 D CB -0.328 40.588 40.800 0.192 0.000 0.974 287 D HN 0.392 nan 8.370 nan 0.000 0.469 288 W N 0.850 122.251 121.300 0.169 0.000 2.476 288 W HA -0.074 4.586 4.660 -0.000 0.000 0.281 288 W C 1.816 178.418 176.519 0.138 0.000 1.230 288 W CA 0.707 58.134 57.345 0.136 0.000 1.287 288 W CB 0.012 29.537 29.460 0.108 0.000 1.108 288 W HN -0.267 nan 8.180 nan 0.000 0.567 289 V N 0.415 120.472 119.914 0.238 0.000 2.407 289 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 289 V C 1.910 178.000 176.094 -0.008 0.000 1.041 289 V CA 2.012 64.335 62.300 0.038 0.000 1.040 289 V CB -1.332 30.656 31.823 0.276 0.000 0.671 289 V HN 0.349 nan 8.190 nan 0.000 0.455 290 Y N 1.768 122.141 120.300 0.121 0.000 2.070 290 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 290 Y C 2.393 178.333 175.900 0.067 0.000 1.148 290 Y CA 2.005 60.160 58.100 0.091 0.000 1.125 290 Y CB -0.698 37.743 38.460 -0.032 0.000 0.975 290 Y HN 0.127 nan 8.280 nan 0.000 0.492 291 A N -0.145 122.559 122.820 -0.193 0.000 1.851 291 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 291 A C 2.240 179.635 177.584 -0.314 0.000 1.195 291 A CA 2.627 54.544 52.037 -0.199 0.000 0.622 291 A CB -1.528 17.478 19.000 0.009 0.000 0.831 291 A HN 0.558 nan 8.150 nan 0.000 0.444 292 T N 0.278 114.572 114.554 -0.432 0.000 2.759 292 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 292 T C 1.774 176.232 174.700 -0.404 0.000 1.042 292 T CA 1.562 63.371 62.100 -0.484 0.000 1.140 292 T CB -0.442 67.946 68.868 -0.800 0.000 0.864 292 T HN 0.414 nan 8.240 nan 0.000 0.455 293 I N -0.199 120.101 120.570 -0.450 0.000 2.163 293 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 293 I C 2.272 178.150 176.117 -0.400 0.000 1.081 293 I CA 1.296 62.259 61.300 -0.562 0.000 1.353 293 I CB -0.387 37.044 38.000 -0.950 0.000 1.054 293 I HN 0.166 nan 8.210 nan 0.000 0.407 294 Y N 1.801 121.825 120.300 -0.459 0.000 2.256 294 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 294 Y C 2.811 178.590 175.900 -0.202 0.000 1.155 294 Y CA 1.333 59.300 58.100 -0.221 0.000 1.203 294 Y CB -0.628 37.613 38.460 -0.366 0.000 0.980 294 Y HN 0.288 nan 8.280 nan 0.000 0.530 295 S N -0.851 114.697 115.700 -0.253 0.000 2.522 295 S HA 0.063 4.533 4.470 -0.000 0.000 0.227 295 S C 0.791 175.270 174.600 -0.202 0.000 0.986 295 S CA -0.022 58.008 58.200 -0.284 0.000 0.929 295 S CB -0.659 62.404 63.200 -0.229 0.000 0.769 295 S HN 0.255 nan 8.310 nan 0.000 0.529 296 I N 1.760 122.225 120.570 -0.175 0.000 2.577 296 I HA 0.499 4.669 4.170 -0.000 0.000 0.300 296 I C 0.664 176.730 176.117 -0.085 0.000 0.990 296 I CA -0.811 60.415 61.300 -0.123 0.000 1.283 296 I CB 1.457 39.374 38.000 -0.137 0.000 1.411 296 I HN 0.250 nan 8.210 nan 0.000 0.515 297 A N 6.431 129.222 122.820 -0.048 0.000 2.371 297 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 297 A C -1.878 175.700 177.584 -0.010 0.000 1.089 297 A CA -1.198 50.827 52.037 -0.019 0.000 0.794 297 A CB 0.036 19.036 19.000 -0.001 0.000 1.029 297 A HN 0.516 nan 8.150 nan 0.000 0.488 298 P HA -0.204 nan 4.420 nan 0.000 0.216 298 P C 1.202 178.496 177.300 -0.011 0.000 1.153 298 P CA 1.679 64.788 63.100 0.014 0.000 0.858 298 P CB 0.147 31.882 31.700 0.058 0.000 0.789 299 E N -0.097 120.107 120.200 0.008 0.000 2.418 299 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 299 E C 1.590 178.190 176.600 -0.000 0.000 1.026 299 E CA 0.864 57.263 56.400 -0.001 0.000 0.862 299 E CB -1.021 28.699 29.700 0.034 0.000 0.799 299 E HN 0.328 nan 8.360 nan 0.000 0.518 300 L N -0.044 121.199 121.223 0.033 0.000 2.585 300 L HA 0.234 4.574 4.340 -0.000 0.000 0.226 300 L C 2.443 179.323 176.870 0.017 0.000 1.113 300 L CA -0.095 54.826 54.840 0.135 0.000 0.876 300 L CB -0.069 42.083 42.059 0.155 0.000 1.072 300 L HN -0.028 nan 8.230 nan 0.000 0.468 301 R N 0.451 120.891 120.500 -0.100 0.000 2.120 301 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 301 R C 2.462 178.653 176.300 -0.180 0.000 1.123 301 R CA 1.643 57.660 56.100 -0.139 0.000 0.975 301 R CB -0.230 29.977 30.300 -0.155 0.000 0.866 301 R HN 0.366 nan 8.270 nan 0.000 0.446 302 S N -0.421 115.079 115.700 -0.333 0.000 2.555 302 S HA -0.032 4.438 4.470 -0.000 0.000 0.230 302 S C 1.243 175.654 174.600 -0.316 0.000 0.978 302 S CA 0.557 58.532 58.200 -0.375 0.000 0.934 302 S CB -0.168 62.740 63.200 -0.487 0.000 0.766 302 S HN 0.303 nan 8.310 nan 0.000 0.533 303 F N 0.722 120.649 119.950 -0.039 0.000 2.695 303 F HA 0.484 5.011 4.527 0.000 0.000 0.303 303 F C 0.676 176.450 175.800 -0.043 0.000 1.091 303 F CA -0.974 57.004 58.000 -0.036 0.000 1.300 303 F CB 0.152 39.129 39.000 -0.039 0.000 1.071 303 F HN 0.112 nan 8.300 nan 0.000 0.578 304 I N 1.538 122.160 120.570 0.087 0.000 2.692 304 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 304 I C 0.370 176.504 176.117 0.029 0.000 1.159 304 I CA 0.619 61.933 61.300 0.023 0.000 1.423 304 I CB 0.609 38.575 38.000 -0.057 0.000 1.380 304 I HN 0.139 nan 8.210 nan 0.000 0.580 305 E N 7.221 127.440 120.200 0.032 0.000 2.216 305 E HA 0.377 4.727 4.350 -0.000 0.000 0.260 305 E C -1.769 174.852 176.600 0.035 0.000 0.880 305 E CA -0.891 55.532 56.400 0.038 0.000 0.765 305 E CB 1.672 31.410 29.700 0.063 0.000 1.174 305 E HN 0.393 nan 8.360 nan 0.000 0.417 306 L N 5.099 126.318 121.223 -0.006 0.000 2.319 306 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 306 L C -1.185 175.684 176.870 -0.001 0.000 1.005 306 L CA -0.049 54.782 54.840 -0.015 0.000 0.828 306 L CB 1.010 42.987 42.059 -0.136 0.000 1.227 306 L HN 0.657 nan 8.230 nan 0.000 0.415 307 E N 4.301 124.593 120.200 0.154 0.000 2.429 307 E HA 0.495 4.845 4.350 -0.000 0.000 0.276 307 E C -1.366 175.434 176.600 0.333 0.000 0.953 307 E CA -1.011 55.550 56.400 0.267 0.000 0.787 307 E CB 2.132 31.943 29.700 0.185 0.000 1.307 307 E HN 0.614 nan 8.360 nan 0.000 0.458 308 M N 2.124 121.923 119.600 0.330 0.000 2.472 308 M HA 0.444 4.924 4.480 -0.000 0.000 0.331 308 M C -1.331 174.953 176.300 -0.027 0.000 1.170 308 M CA -0.464 54.866 55.300 0.049 0.000 1.009 308 M CB 1.550 34.047 32.600 -0.172 0.000 1.672 308 M HN 0.679 nan 8.290 nan 0.000 0.453 309 K N 2.737 123.029 120.400 -0.181 0.000 2.482 309 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 309 K C -2.144 174.231 176.600 -0.375 0.000 0.969 309 K CA -0.675 55.521 56.287 -0.152 0.000 0.842 309 K CB 1.594 34.100 32.500 0.009 0.000 1.359 309 K HN 0.579 nan 8.250 nan 0.000 0.441 310 F N 0.616 120.561 119.950 -0.009 0.000 2.415 310 F HA 0.621 5.148 4.527 -0.000 0.000 0.348 310 F C 0.915 176.672 175.800 -0.071 0.000 1.119 310 F CA 0.242 58.216 58.000 -0.043 0.000 1.069 310 F CB 1.915 40.865 39.000 -0.084 0.000 1.124 310 F HN 0.920 nan 8.300 nan 0.000 0.472 311 G N 1.384 110.255 108.800 0.118 0.000 2.677 311 G HA2 0.575 4.535 3.960 -0.000 0.000 0.283 311 G HA3 0.575 4.535 3.960 -0.000 0.000 0.283 311 G C -2.013 173.024 174.900 0.229 0.000 1.221 311 G CA -0.563 44.611 45.100 0.124 0.000 0.851 311 G HN 0.417 nan 8.290 nan 0.000 0.504 312 V N 0.515 120.511 119.914 0.137 0.000 2.735 312 V HA 0.513 4.633 4.120 -0.000 0.000 0.310 312 V C -0.516 175.562 176.094 -0.027 0.000 1.061 312 V CA -0.611 61.735 62.300 0.077 0.000 0.913 312 V CB 1.839 33.717 31.823 0.091 0.000 1.005 312 V HN 0.564 nan 8.190 nan 0.000 0.428 313 I N 5.457 125.975 120.570 -0.086 0.000 2.325 313 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 313 I C -0.440 175.524 176.117 -0.255 0.000 1.019 313 I CA -0.050 61.136 61.300 -0.190 0.000 1.302 313 I CB 0.693 38.541 38.000 -0.253 0.000 1.401 313 I HN 0.287 nan 8.210 nan 0.000 0.485 314 I N 5.625 125.961 120.570 -0.390 0.000 2.493 314 I HA 0.300 4.470 4.170 -0.000 0.000 0.298 314 I C -0.078 175.822 176.117 -0.363 0.000 0.998 314 I CA -0.489 60.585 61.300 -0.377 0.000 1.137 314 I CB 1.711 39.452 38.000 -0.432 0.000 1.310 314 I HN 0.573 nan 8.210 nan 0.000 0.445 315 D N 4.645 124.977 120.400 -0.113 0.000 2.564 315 D HA 0.361 5.001 4.640 -0.000 0.000 0.273 315 D C 0.728 177.103 176.300 0.126 0.000 1.192 315 D CA -0.523 53.492 54.000 0.026 0.000 1.080 315 D CB 1.166 42.011 40.800 0.074 0.000 1.160 315 D HN 0.455 nan 8.370 nan 0.000 0.607 316 A N -0.516 122.387 122.820 0.139 0.000 1.930 316 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 316 A C 1.121 178.756 177.584 0.086 0.000 1.175 316 A CA 1.015 53.130 52.037 0.130 0.000 0.627 316 A CB -0.349 18.708 19.000 0.095 0.000 0.815 316 A HN 0.445 nan 8.150 nan 0.000 0.443 317 K N -0.183 120.253 120.400 0.059 0.000 2.473 317 K HA 0.492 4.812 4.320 -0.000 0.000 0.246 317 K C -0.507 176.111 176.600 0.029 0.000 1.011 317 K CA 0.325 56.636 56.287 0.039 0.000 0.984 317 K CB 0.704 33.220 32.500 0.027 0.000 1.250 317 K HN 0.571 nan 8.250 nan 0.000 0.454 318 G N 2.601 111.420 108.800 0.032 0.000 2.334 318 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.566 318 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.566 318 G C -2.720 172.197 174.900 0.027 0.000 1.413 318 G CA -0.918 44.194 45.100 0.021 0.000 0.993 318 G HN 0.282 nan 8.290 nan 0.000 0.642 319 P HA 0.191 nan 4.420 nan 0.000 0.251 319 P C -0.145 177.157 177.300 0.003 0.000 1.223 319 P CA 0.580 63.693 63.100 0.023 0.000 0.796 319 P CB 0.420 32.131 31.700 0.018 0.000 1.068 320 D N 0.431 120.824 120.400 -0.012 0.000 2.387 320 D HA 0.138 4.777 4.640 -0.000 0.000 0.255 320 D C 0.268 176.536 176.300 -0.054 0.000 1.081 320 D CA -0.688 53.297 54.000 -0.026 0.000 0.994 320 D CB 1.393 42.179 40.800 -0.024 0.000 1.127 320 D HN -0.138 nan 8.370 nan 0.000 0.513 321 R N 1.000 121.466 120.500 -0.056 0.000 2.481 321 R HA -0.017 4.323 4.340 -0.000 0.000 0.291 321 R C 0.253 176.483 176.300 -0.117 0.000 0.934 321 R CA -0.266 55.787 56.100 -0.079 0.000 1.116 321 R CB -0.027 30.247 30.300 -0.042 0.000 0.895 321 R HN 0.278 nan 8.270 nan 0.000 0.410 322 V N 2.252 122.028 119.914 -0.230 0.000 3.230 322 V HA -0.038 4.082 4.120 -0.000 0.000 0.302 322 V C 0.545 176.437 176.094 -0.337 0.000 1.158 322 V CA 0.349 62.455 62.300 -0.323 0.000 1.279 322 V CB 0.642 32.066 31.823 -0.665 0.000 0.983 322 V HN 1.036 nan 8.190 nan 0.000 0.506 323 N N 2.527 121.066 118.700 -0.268 0.000 2.636 323 N HA 0.253 4.993 4.740 -0.000 0.000 0.287 323 N C -2.165 173.265 175.510 -0.134 0.000 1.817 323 N CA -0.846 52.100 53.050 -0.174 0.000 0.842 323 N CB 0.899 39.357 38.487 -0.048 0.000 1.353 323 N HN 0.866 nan 8.380 nan 0.000 0.500 324 P HA 0.100 nan 4.420 nan 0.000 0.269 324 P C -2.471 174.844 177.300 0.026 0.000 1.211 324 P CA -0.419 62.655 63.100 -0.043 0.000 0.781 324 P CB 0.169 31.871 31.700 0.002 0.000 0.877 325 P HA 0.054 nan 4.420 nan 0.000 0.232 325 P C -0.175 177.170 177.300 0.075 0.000 1.738 325 P CA 0.163 63.296 63.100 0.054 0.000 0.948 325 P CB -0.379 31.341 31.700 0.034 0.000 1.943 326 V N -3.045 116.941 119.914 0.119 0.000 3.147 326 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 326 V C 0.144 176.318 176.094 0.134 0.000 1.209 326 V CA -0.711 61.665 62.300 0.128 0.000 1.023 326 V CB 1.871 33.793 31.823 0.165 0.000 1.059 326 V HN -0.101 nan 8.190 nan 0.000 0.435 327 S N 0.842 116.586 115.700 0.073 0.000 2.960 327 S HA 0.419 4.889 4.470 -0.000 0.000 0.256 327 S C 0.247 174.838 174.600 -0.015 0.000 1.017 327 S CA 0.299 58.516 58.200 0.027 0.000 1.144 327 S CB 0.142 63.351 63.200 0.015 0.000 1.109 327 S HN 1.359 nan 8.310 nan 0.000 0.638 328 S N 0.695 116.389 115.700 -0.010 0.000 2.661 328 S HA 0.581 5.051 4.470 -0.000 0.000 0.285 328 S C -0.921 173.641 174.600 -0.062 0.000 1.138 328 S CA -0.845 57.329 58.200 -0.044 0.000 0.855 328 S CB 1.450 64.637 63.200 -0.023 0.000 1.136 328 S HN 0.242 nan 8.310 nan 0.000 0.484 329 Q N 0.094 119.841 119.800 -0.088 0.000 2.332 329 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 329 Q C -0.642 175.342 176.000 -0.028 0.000 0.979 329 Q CA -0.375 55.365 55.803 -0.106 0.000 0.885 329 Q CB 0.117 28.796 28.738 -0.099 0.000 1.218 329 Q HN 0.922 nan 8.270 nan 0.000 0.405 330 C N 0.050 119.361 119.300 0.018 0.000 3.311 330 C HA 0.552 5.012 4.460 -0.000 0.000 0.325 330 C C -0.401 174.647 174.990 0.097 0.000 1.352 330 C CA -1.261 57.793 59.018 0.060 0.000 1.308 330 C CB 0.143 27.943 27.740 0.100 0.000 1.619 330 C HN 0.582 nan 8.230 nan 0.000 0.469 331 V N 1.963 121.914 119.914 0.062 0.000 2.529 331 V HA 0.214 4.334 4.120 -0.000 0.000 0.292 331 V C -0.068 176.110 176.094 0.140 0.000 1.028 331 V CA 0.737 63.071 62.300 0.057 0.000 1.074 331 V CB 0.040 31.859 31.823 -0.007 0.000 0.958 331 V HN 0.728 nan 8.190 nan 0.000 0.481 332 F N 4.983 124.929 119.950 -0.005 0.000 2.450 332 F HA 0.651 5.178 4.527 -0.000 0.000 0.332 332 F C 0.424 176.209 175.800 -0.024 0.000 1.093 332 F CA -0.363 57.639 58.000 0.003 0.000 1.003 332 F CB 1.969 40.987 39.000 0.030 0.000 1.151 332 F HN 0.492 nan 8.300 nan 0.000 0.474 333 T N 2.246 116.497 114.554 -0.505 0.000 3.198 333 T HA 0.346 4.696 4.350 -0.000 0.000 0.352 333 T C -1.072 173.322 174.700 -0.511 0.000 1.197 333 T CA -0.578 61.300 62.100 -0.369 0.000 1.427 333 T CB 0.245 68.996 68.868 -0.195 0.000 0.983 333 T HN 0.783 nan 8.240 nan 0.000 0.560 334 E N 2.617 122.506 120.200 -0.518 0.000 2.275 334 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 334 E C -0.681 175.842 176.600 -0.128 0.000 0.882 334 E CA -1.140 55.034 56.400 -0.377 0.000 0.758 334 E CB 1.701 31.140 29.700 -0.434 0.000 1.195 334 E HN 0.529 nan 8.360 nan 0.000 0.419 335 L N 5.418 126.592 121.223 -0.082 0.000 2.737 335 L HA -0.065 4.275 4.340 -0.000 0.000 0.279 335 L C -0.592 176.294 176.870 0.027 0.000 1.200 335 L CA 1.303 56.131 54.840 -0.019 0.000 0.952 335 L CB -0.274 41.774 42.059 -0.017 0.000 1.240 335 L HN 0.724 nan 8.230 nan 0.000 0.486 336 D N 2.319 122.754 120.400 0.057 0.000 2.873 336 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 336 D C -0.068 176.350 176.300 0.197 0.000 1.122 336 D CA 1.082 55.147 54.000 0.108 0.000 0.758 336 D CB -1.307 39.538 40.800 0.074 0.000 1.094 336 D HN 0.786 nan 8.370 nan 0.000 0.434 337 A N 1.166 124.096 122.820 0.183 0.000 2.306 337 A HA 0.663 4.983 4.320 -0.000 0.000 0.314 337 A C 0.280 177.973 177.584 0.181 0.000 1.164 337 A CA -0.484 51.666 52.037 0.187 0.000 0.822 337 A CB 1.129 20.321 19.000 0.321 0.000 1.130 337 A HN 0.391 nan 8.150 nan 0.000 0.496 338 H N 0.481 119.591 119.070 0.067 0.000 2.980 338 H HA 0.713 5.269 4.556 -0.000 0.000 0.367 338 H C -1.999 173.342 175.328 0.022 0.000 1.206 338 H CA -0.986 55.085 56.048 0.037 0.000 1.126 338 H CB 1.448 31.221 29.762 0.018 0.000 1.838 338 H HN 0.681 nan 8.280 nan 0.000 0.552 339 L N 1.431 122.687 121.223 0.055 0.000 2.385 339 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 339 L C -0.965 175.944 176.870 0.064 0.000 0.990 339 L CA -0.395 54.455 54.840 0.018 0.000 0.821 339 L CB 2.115 44.167 42.059 -0.012 0.000 1.279 339 L HN 0.741 nan 8.230 nan 0.000 0.412 340 T N 5.176 119.773 114.554 0.072 0.000 2.743 340 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 340 T C -2.564 172.153 174.700 0.029 0.000 0.972 340 T CA -1.123 61.007 62.100 0.049 0.000 0.967 340 T CB 0.931 69.838 68.868 0.064 0.000 0.926 340 T HN 0.423 nan 8.240 nan 0.000 0.459 341 P HA 0.101 nan 4.420 nan 0.000 0.256 341 P C -0.345 176.962 177.300 0.011 0.000 1.189 341 P CA 0.320 63.433 63.100 0.021 0.000 0.808 341 P CB -0.018 31.695 31.700 0.023 0.000 0.793 342 N N 2.943 121.644 118.700 0.002 0.000 3.270 342 N HA 0.268 5.008 4.740 -0.000 0.000 0.227 342 N C -1.324 174.134 175.510 -0.086 0.000 1.071 342 N CA -0.525 52.517 53.050 -0.012 0.000 1.073 342 N CB 1.028 39.523 38.487 0.013 0.000 1.633 342 N HN 0.224 nan 8.380 nan 0.000 0.664 343 I N -0.374 120.125 120.570 -0.118 0.000 2.740 343 I HA 0.502 4.672 4.170 -0.000 0.000 0.303 343 I C 0.057 176.137 176.117 -0.061 0.000 1.044 343 I CA -0.749 60.371 61.300 -0.299 0.000 1.064 343 I CB 1.756 39.416 38.000 -0.567 0.000 1.249 343 I HN 0.401 nan 8.210 nan 0.000 0.433 344 D N 3.469 123.881 120.400 0.020 0.000 2.648 344 D HA -0.108 4.532 4.640 -0.000 0.000 0.229 344 D C 1.067 177.284 176.300 -0.138 0.000 1.119 344 D CA 0.852 54.842 54.000 -0.017 0.000 0.850 344 D CB 1.551 42.398 40.800 0.079 0.000 1.169 344 D HN 0.823 nan 8.370 nan 0.000 0.489 345 A N 3.425 126.033 122.820 -0.354 0.000 2.015 345 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 345 A C 2.231 179.733 177.584 -0.138 0.000 1.163 345 A CA 1.508 53.211 52.037 -0.557 0.000 0.646 345 A CB -0.165 18.338 19.000 -0.828 0.000 0.806 345 A HN 0.633 nan 8.150 nan 0.000 0.448 346 S N 0.456 116.114 115.700 -0.070 0.000 2.395 346 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 346 S C 1.751 176.360 174.600 0.016 0.000 1.027 346 S CA 1.075 59.269 58.200 -0.010 0.000 0.965 346 S CB -0.590 62.600 63.200 -0.016 0.000 0.812 346 S HN 0.491 nan 8.310 nan 0.000 0.482 347 L N 0.441 121.676 121.223 0.020 0.000 2.042 347 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 347 L C 2.364 179.256 176.870 0.037 0.000 1.076 347 L CA 1.665 56.523 54.840 0.030 0.000 0.749 347 L CB -0.759 41.345 42.059 0.074 0.000 0.893 347 L HN 0.227 nan 8.230 nan 0.000 0.432 348 F N 1.748 121.640 119.950 -0.096 0.000 2.065 348 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 348 F C 2.810 178.595 175.800 -0.025 0.000 1.112 348 F CA 2.179 60.142 58.000 -0.062 0.000 1.212 348 F CB -0.235 38.725 39.000 -0.066 0.000 0.975 348 F HN 0.000 nan 8.300 nan 0.000 0.476 349 K N 1.053 121.546 120.400 0.155 0.000 2.057 349 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 349 K C 1.749 178.324 176.600 -0.042 0.000 1.049 349 K CA 2.203 58.517 56.287 0.046 0.000 0.931 349 K CB -0.860 31.720 32.500 0.133 0.000 0.714 349 K HN 0.453 nan 8.250 nan 0.000 0.440 350 E N 0.559 120.741 120.200 -0.030 0.000 2.077 350 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 350 E C 1.987 178.551 176.600 -0.061 0.000 0.989 350 E CA 1.067 57.444 56.400 -0.039 0.000 0.800 350 E CB -0.145 29.535 29.700 -0.034 0.000 0.746 350 E HN 0.166 nan 8.360 nan 0.000 0.452 351 L N 0.526 121.682 121.223 -0.113 0.000 2.141 351 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 351 L C 1.968 178.757 176.870 -0.134 0.000 1.094 351 L CA 1.617 56.393 54.840 -0.108 0.000 0.763 351 L CB -0.262 41.683 42.059 -0.190 0.000 0.908 351 L HN -0.053 nan 8.230 nan 0.000 0.437 352 S N -0.710 114.840 115.700 -0.251 0.000 2.387 352 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 352 S C 1.939 176.456 174.600 -0.139 0.000 1.026 352 S CA 1.160 59.233 58.200 -0.211 0.000 0.972 352 S CB -0.260 62.798 63.200 -0.237 0.000 0.814 352 S HN 0.418 nan 8.310 nan 0.000 0.477 353 K N 0.318 120.664 120.400 -0.090 0.000 2.103 353 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 353 K C 2.017 178.560 176.600 -0.095 0.000 1.048 353 K CA 1.375 57.617 56.287 -0.075 0.000 0.930 353 K CB -0.315 32.164 32.500 -0.035 0.000 0.716 353 K HN 0.405 nan 8.250 nan 0.000 0.444 354 Y N 1.224 121.415 120.300 -0.182 0.000 2.114 354 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 354 Y C 1.714 177.444 175.900 -0.283 0.000 1.165 354 Y CA 1.919 59.901 58.100 -0.197 0.000 1.148 354 Y CB -0.208 38.146 38.460 -0.177 0.000 0.972 354 Y HN 0.026 nan 8.280 nan 0.000 0.504 355 I N -0.282 119.946 120.570 -0.569 0.000 2.406 355 I HA -0.167 4.003 4.170 -0.000 0.000 0.249 355 I C 2.661 178.181 176.117 -0.994 0.000 1.122 355 I CA 1.173 61.925 61.300 -0.913 0.000 1.431 355 I CB -0.419 37.061 38.000 -0.866 0.000 1.087 355 I HN 0.063 nan 8.210 nan 0.000 0.424 356 R N 1.073 121.142 120.500 -0.718 0.000 2.115 356 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 356 R C 2.306 178.388 176.300 -0.363 0.000 1.111 356 R CA 1.449 57.297 56.100 -0.420 0.000 0.976 356 R CB -0.503 29.749 30.300 -0.079 0.000 0.870 356 R HN 0.399 nan 8.270 nan 0.000 0.445 357 G N 1.457 110.047 108.800 -0.349 0.000 2.440 357 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 357 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 357 G C 1.294 175.992 174.900 -0.338 0.000 1.154 357 G CA 0.677 45.612 45.100 -0.276 0.000 0.767 357 G HN 0.196 nan 8.290 nan 0.000 0.552 358 I N 2.379 122.622 120.570 -0.544 0.000 2.315 358 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 358 I C 3.081 178.894 176.117 -0.507 0.000 1.117 358 I CA 1.650 62.649 61.300 -0.503 0.000 1.404 358 I CB -1.258 36.369 38.000 -0.622 0.000 1.071 358 I HN 0.355 nan 8.210 nan 0.000 0.419 359 S N 0.432 115.677 115.700 -0.758 0.000 2.402 359 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 359 S C 1.660 176.118 174.600 -0.237 0.000 1.021 359 S CA 0.751 58.542 58.200 -0.682 0.000 0.974 359 S CB -0.511 62.314 63.200 -0.626 0.000 0.800 359 S HN 0.498 nan 8.310 nan 0.000 0.484 360 E N 0.798 120.874 120.200 -0.207 0.000 2.502 360 E HA 0.205 4.554 4.350 -0.000 0.000 0.194 360 E C -0.249 176.305 176.600 -0.077 0.000 1.062 360 E CA -0.192 56.147 56.400 -0.102 0.000 0.867 360 E CB 0.223 29.872 29.700 -0.085 0.000 0.888 360 E HN 0.293 nan 8.360 nan 0.000 0.510 361 V N 1.782 121.640 119.914 -0.093 0.000 2.843 361 V HA -0.111 4.009 4.120 -0.000 0.000 0.305 361 V C 1.852 177.938 176.094 -0.014 0.000 1.065 361 V CA 0.907 63.175 62.300 -0.052 0.000 1.116 361 V CB 1.451 33.238 31.823 -0.060 0.000 0.968 361 V HN 0.420 nan 8.190 nan 0.000 0.487 362 T N 0.601 115.152 114.554 -0.006 0.000 2.788 362 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 362 T C 1.598 176.311 174.700 0.021 0.000 1.044 362 T CA 1.529 63.633 62.100 0.008 0.000 1.139 362 T CB -0.290 68.581 68.868 0.005 0.000 0.867 362 T HN 0.806 nan 8.240 nan 0.000 0.454 363 E N 2.278 122.490 120.200 0.021 0.000 2.209 363 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 363 E C 1.049 177.684 176.600 0.059 0.000 0.993 363 E CA 1.269 57.688 56.400 0.033 0.000 0.819 363 E CB -0.346 29.371 29.700 0.027 0.000 0.745 363 E HN 0.784 nan 8.360 nan 0.000 0.477 364 N N -0.126 118.620 118.700 0.076 0.000 2.338 364 N HA 0.013 4.753 4.740 -0.000 0.000 0.251 364 N C 0.676 176.278 175.510 0.153 0.000 1.199 364 N CA 0.166 53.304 53.050 0.148 0.000 0.879 364 N CB 0.746 39.371 38.487 0.230 0.000 1.159 364 N HN 0.024 nan 8.380 nan 0.000 0.514 365 T N -0.357 114.251 114.554 0.090 0.000 2.788 365 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 365 T C 1.741 176.497 174.700 0.093 0.000 1.044 365 T CA 1.390 63.536 62.100 0.077 0.000 1.139 365 T CB -0.227 68.667 68.868 0.044 0.000 0.867 365 T HN 0.339 nan 8.240 nan 0.000 0.454 366 G N 0.219 109.069 108.800 0.083 0.000 3.496 366 G HA2 0.232 4.191 3.960 -0.000 0.000 0.273 366 G HA3 0.232 4.191 3.960 -0.000 0.000 0.273 366 G C 1.132 176.080 174.900 0.079 0.000 1.279 366 G CA -0.280 44.862 45.100 0.069 0.000 1.041 366 G HN 0.411 nan 8.290 nan 0.000 0.539 367 K N -0.675 119.817 120.400 0.154 0.000 2.511 367 K HA 0.223 4.543 4.320 -0.000 0.000 0.209 367 K C -0.489 176.136 176.600 0.041 0.000 1.301 367 K CA -0.071 56.267 56.287 0.084 0.000 0.967 367 K CB 0.707 33.306 32.500 0.165 0.000 1.109 367 K HN 0.271 nan 8.250 nan 0.000 0.561 368 F N 0.505 120.528 119.950 0.123 0.000 2.483 368 F HA 0.342 4.869 4.527 0.000 0.000 0.329 368 F C 0.413 176.267 175.800 0.089 0.000 1.064 368 F CA -0.796 57.291 58.000 0.144 0.000 0.986 368 F CB 1.863 40.969 39.000 0.176 0.000 1.218 368 F HN -0.318 nan 8.300 nan 0.000 0.484 369 S N 2.619 118.491 115.700 0.287 0.000 2.594 369 S HA 0.732 5.202 4.470 -0.000 0.000 0.296 369 S C -1.136 173.543 174.600 0.132 0.000 1.124 369 S CA -0.568 57.724 58.200 0.152 0.000 1.011 369 S CB 0.304 63.553 63.200 0.082 0.000 1.016 369 S HN 0.478 nan 8.310 nan 0.000 0.485 370 I N 4.689 125.295 120.570 0.060 0.000 2.460 370 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 370 I C -0.542 175.529 176.117 -0.077 0.000 0.989 370 I CA -0.908 60.353 61.300 -0.066 0.000 1.173 370 I CB 1.776 39.701 38.000 -0.126 0.000 1.338 370 I HN 0.555 nan 8.210 nan 0.000 0.456 371 I N 4.885 125.380 120.570 -0.125 0.000 2.500 371 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 371 I C -0.475 175.590 176.117 -0.087 0.000 1.063 371 I CA -0.393 60.866 61.300 -0.069 0.000 1.062 371 I CB 1.895 39.876 38.000 -0.031 0.000 1.223 371 I HN 0.613 nan 8.210 nan 0.000 0.435 372 E N 4.453 124.616 120.200 -0.062 0.000 2.248 372 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 372 E C -0.708 175.880 176.600 -0.020 0.000 1.008 372 E CA -0.494 55.876 56.400 -0.050 0.000 0.856 372 E CB 2.324 31.997 29.700 -0.044 0.000 1.120 372 E HN 0.548 nan 8.360 nan 0.000 0.397 373 S N 1.927 117.623 115.700 -0.006 0.000 2.535 373 S HA 0.266 4.736 4.470 -0.000 0.000 0.272 373 S C -1.550 173.060 174.600 0.016 0.000 1.149 373 S CA -1.073 57.132 58.200 0.007 0.000 0.888 373 S CB 1.668 64.876 63.200 0.012 0.000 1.110 373 S HN 0.332 nan 8.310 nan 0.000 0.463 374 Q N 2.201 122.013 119.800 0.018 0.000 2.310 374 Q HA 0.645 4.985 4.340 -0.000 0.000 0.270 374 Q C -0.678 175.337 176.000 0.026 0.000 1.025 374 Q CA -0.599 55.217 55.803 0.023 0.000 0.772 374 Q CB 1.515 30.266 28.738 0.022 0.000 1.253 374 Q HN 0.982 nan 8.270 nan 0.000 0.450 375 T N -0.623 113.949 114.554 0.030 0.000 2.916 375 T HA 0.686 5.036 4.350 -0.000 0.000 0.305 375 T C -0.867 173.857 174.700 0.039 0.000 1.119 375 T CA -0.984 61.135 62.100 0.033 0.000 1.008 375 T CB 2.533 71.422 68.868 0.035 0.000 1.129 375 T HN 0.636 nan 8.240 nan 0.000 0.480 376 R N 1.759 122.283 120.500 0.040 0.000 2.387 376 R HA 0.532 4.872 4.340 -0.000 0.000 0.314 376 R C -1.555 174.769 176.300 0.041 0.000 0.958 376 R CA -0.497 55.631 56.100 0.048 0.000 0.846 376 R CB 0.892 31.214 30.300 0.036 0.000 1.147 376 R HN 0.596 nan 8.270 nan 0.000 0.447 377 D N 2.561 122.985 120.400 0.041 0.000 2.329 377 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 377 D C -0.967 175.332 176.300 -0.002 0.000 1.088 377 D CA 0.027 54.045 54.000 0.032 0.000 0.835 377 D CB 1.868 42.686 40.800 0.031 0.000 1.078 377 D HN 0.499 nan 8.370 nan 0.000 0.495 378 S N 0.744 116.428 115.700 -0.026 0.000 2.472 378 S HA 0.529 4.999 4.470 -0.000 0.000 0.303 378 S C -0.115 174.301 174.600 -0.308 0.000 1.099 378 S CA -0.904 57.179 58.200 -0.194 0.000 1.077 378 S CB 1.968 65.013 63.200 -0.257 0.000 1.031 378 S HN 0.128 nan 8.310 nan 0.000 0.487 379 V N 3.829 123.523 119.914 -0.366 0.000 2.318 379 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 379 V C -1.365 174.543 176.094 -0.310 0.000 1.030 379 V CA -0.503 61.675 62.300 -0.204 0.000 0.844 379 V CB -0.367 31.428 31.823 -0.047 0.000 1.015 379 V HN 0.835 nan 8.190 nan 0.000 0.460 380 Y N 4.066 124.428 120.300 0.103 0.000 2.328 380 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 380 Y C 0.578 176.524 175.900 0.076 0.000 1.008 380 Y CA -0.566 57.587 58.100 0.088 0.000 1.129 380 Y CB 0.956 39.419 38.460 0.005 0.000 1.185 380 Y HN 0.468 nan 8.280 nan 0.000 0.476 381 R N 2.405 123.021 120.500 0.194 0.000 2.404 381 R HA 0.415 4.755 4.340 -0.000 0.000 0.291 381 R C 0.252 176.583 176.300 0.052 0.000 1.025 381 R CA -0.229 55.862 56.100 -0.015 0.000 0.991 381 R CB 1.050 31.279 30.300 -0.120 0.000 1.053 381 R HN 0.746 nan 8.270 nan 0.000 0.479 382 V N 2.353 122.252 119.914 -0.024 0.000 2.484 382 V HA 0.332 4.452 4.120 -0.000 0.000 0.236 382 V C 1.240 177.349 176.094 0.024 0.000 1.062 382 V CA 0.736 63.077 62.300 0.068 0.000 1.081 382 V CB -1.201 30.664 31.823 0.071 0.000 0.751 382 V HN 0.766 nan 8.190 nan 0.000 0.484 390 R N 0.497 120.811 120.500 -0.310 0.000 2.787 390 R HA 0.718 5.058 4.340 -0.000 0.000 0.271 390 R C -0.781 175.261 176.300 -0.430 0.000 0.993 390 R CA -0.696 55.228 56.100 -0.293 0.000 0.993 390 R CB 1.304 31.521 30.300 -0.138 0.000 1.155 390 R HN 0.318 nan 8.270 nan 0.000 0.486 391 F N 2.691 122.620 119.950 -0.034 0.000 2.361 391 F HA 0.342 4.869 4.527 -0.000 0.000 0.364 391 F C 0.052 175.816 175.800 -0.059 0.000 1.117 391 F CA -0.660 57.323 58.000 -0.028 0.000 1.071 391 F CB 0.837 39.823 39.000 -0.024 0.000 1.188 391 F HN 0.049 nan 8.300 nan 0.000 0.464 392 L N 4.163 125.441 121.223 0.092 0.000 2.312 392 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 392 L C 0.116 177.101 176.870 0.191 0.000 1.070 392 L CA -0.767 54.069 54.840 -0.007 0.000 0.805 392 L CB 1.570 43.490 42.059 -0.231 0.000 1.174 392 L HN 0.563 nan 8.230 nan 0.000 0.434 393 R N 3.997 124.594 120.500 0.162 0.000 2.337 393 R HA 0.492 4.832 4.340 -0.000 0.000 0.319 393 R C -1.089 175.433 176.300 0.369 0.000 0.954 393 R CA -0.487 55.735 56.100 0.204 0.000 0.840 393 R CB 1.443 31.795 30.300 0.087 0.000 1.164 393 R HN 0.665 nan 8.270 nan 0.000 0.472 394 M N 3.438 123.250 119.600 0.354 0.000 2.268 394 M HA 0.253 4.733 4.480 -0.000 0.000 0.344 394 M C -0.836 175.546 176.300 0.136 0.000 1.106 394 M CA -0.370 55.088 55.300 0.263 0.000 1.010 394 M CB 1.773 34.416 32.600 0.072 0.000 1.649 394 M HN 0.614 nan 8.290 nan 0.000 0.443 395 S N 3.645 119.408 115.700 0.106 0.000 2.456 395 S HA 0.588 5.058 4.470 -0.000 0.000 0.316 395 S C -0.775 173.854 174.600 0.048 0.000 1.089 395 S CA -0.530 57.713 58.200 0.071 0.000 1.101 395 S CB 1.230 64.475 63.200 0.075 0.000 0.995 395 S HN 0.708 nan 8.310 nan 0.000 0.468 396 T N 4.283 118.860 114.554 0.037 0.000 2.795 396 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 396 T C -0.475 174.239 174.700 0.025 0.000 0.980 396 T CA -0.746 61.369 62.100 0.025 0.000 1.012 396 T CB 0.918 69.798 68.868 0.020 0.000 0.936 396 T HN 0.829 nan 8.240 nan 0.000 0.457 397 D N 2.517 122.930 120.400 0.022 0.000 2.283 397 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 397 D C 1.039 177.348 176.300 0.017 0.000 1.072 397 D CA -0.877 53.136 54.000 0.021 0.000 0.929 397 D CB 1.219 42.031 40.800 0.020 0.000 1.182 397 D HN 0.391 nan 8.370 nan 0.000 0.433 398 I N 0.256 120.836 120.570 0.018 0.000 2.315 398 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 398 I C 2.014 178.138 176.117 0.012 0.000 1.117 398 I CA 1.206 62.515 61.300 0.015 0.000 1.404 398 I CB -0.235 37.777 38.000 0.020 0.000 1.071 398 I HN 0.408 nan 8.210 nan 0.000 0.419 399 K N 1.719 122.126 120.400 0.012 0.000 2.551 399 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 399 K C -0.508 176.097 176.600 0.009 0.000 1.033 399 K CA 0.333 56.626 56.287 0.010 0.000 1.187 399 K CB -0.297 32.209 32.500 0.010 0.000 0.900 399 K HN 0.261 nan 8.250 nan 0.000 0.499 400 T N -3.805 110.755 114.554 0.009 0.000 3.865 400 T HA 0.114 4.464 4.350 -0.000 0.000 0.190 400 T C 0.601 175.305 174.700 0.007 0.000 0.531 400 T CA -0.589 61.516 62.100 0.007 0.000 0.884 400 T CB -0.275 68.598 68.868 0.008 0.000 1.352 400 T HN 0.147 nan 8.240 nan 0.000 0.506 401 G N 2.145 110.948 108.800 0.005 0.000 3.222 401 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 401 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 401 G C 0.787 175.689 174.900 0.003 0.000 1.160 401 G CA 0.200 45.303 45.100 0.004 0.000 0.754 401 G HN 0.795 nan 8.290 nan 0.000 0.604 402 R N -1.116 119.387 120.500 0.005 0.000 2.758 402 R HA 0.080 4.420 4.340 -0.000 0.000 0.263 402 R C 0.221 176.523 176.300 0.004 0.000 1.010 402 R CA -0.045 56.058 56.100 0.005 0.000 1.114 402 R CB 0.721 31.027 30.300 0.010 0.000 0.985 402 R HN 0.011 nan 8.270 nan 0.000 0.439 403 V N 2.933 122.846 119.914 -0.001 0.000 2.908 403 V HA 0.053 4.173 4.120 -0.000 0.000 0.369 403 V C 1.603 177.707 176.094 0.016 0.000 1.259 403 V CA 0.396 62.692 62.300 -0.007 0.000 1.406 403 V CB 0.427 32.222 31.823 -0.047 0.000 1.475 403 V HN 1.098 nan 8.190 nan 0.000 0.587 404 G N 1.019 109.837 108.800 0.030 0.000 3.088 404 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 404 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 404 G C 0.602 175.541 174.900 0.066 0.000 1.098 404 G CA 1.010 46.137 45.100 0.045 0.000 0.694 404 G HN 0.606 nan 8.290 nan 0.000 0.631 405 Q N -1.569 118.286 119.800 0.092 0.000 2.520 405 Q HA 0.374 4.714 4.340 -0.000 0.000 0.237 405 Q C -2.319 173.812 176.000 0.218 0.000 0.875 405 Q CA -0.858 55.017 55.803 0.121 0.000 1.028 405 Q CB 0.777 29.569 28.738 0.090 0.000 1.534 405 Q HN 0.004 nan 8.270 nan 0.000 0.471 406 F N 6.700 126.649 119.950 -0.003 0.000 2.477 406 F HA 0.743 5.270 4.527 0.000 0.000 0.335 406 F C -1.170 174.604 175.800 -0.042 0.000 1.130 406 F CA -1.089 56.901 58.000 -0.016 0.000 0.948 406 F CB 0.845 39.835 39.000 -0.017 0.000 1.154 406 F HN 0.540 nan 8.300 nan 0.000 0.439 407 I N 1.437 121.926 120.570 -0.136 0.000 3.093 407 I HA 0.511 4.681 4.170 -0.000 0.000 0.308 407 I C -1.649 174.321 176.117 -0.246 0.000 1.303 407 I CA -1.023 60.136 61.300 -0.234 0.000 0.975 407 I CB 2.400 40.328 38.000 -0.120 0.000 1.286 407 I HN 0.508 nan 8.210 nan 0.000 0.459 408 E N 2.942 122.994 120.200 -0.246 0.000 2.113 408 E HA 0.319 4.669 4.350 -0.000 0.000 0.273 408 E C -1.161 175.348 176.600 -0.152 0.000 0.924 408 E CA -0.771 55.526 56.400 -0.172 0.000 0.764 408 E CB 1.526 31.117 29.700 -0.181 0.000 1.104 408 E HN 0.492 nan 8.360 nan 0.000 0.406 409 K N 4.270 124.594 120.400 -0.126 0.000 2.248 409 K HA 0.243 4.563 4.320 -0.000 0.000 0.281 409 K C -0.684 175.747 176.600 -0.282 0.000 1.054 409 K CA -0.587 55.595 56.287 -0.176 0.000 0.903 409 K CB 0.587 32.994 32.500 -0.154 0.000 1.077 409 K HN 0.380 nan 8.250 nan 0.000 0.474 410 R N 3.043 123.389 120.500 -0.256 0.000 2.494 410 R HA 0.228 4.568 4.340 -0.000 0.000 0.305 410 R C -0.586 175.543 176.300 -0.285 0.000 0.959 410 R CA -0.846 55.099 56.100 -0.257 0.000 0.864 410 R CB 1.144 31.377 30.300 -0.112 0.000 1.159 410 R HN 0.590 nan 8.270 nan 0.000 0.446 411 H N 2.883 121.971 119.070 0.030 0.000 3.004 411 H HA 0.057 4.613 4.556 -0.000 0.000 0.267 411 H C 1.355 176.713 175.328 0.050 0.000 1.165 411 H CA -0.164 55.911 56.048 0.044 0.000 1.450 411 H CB 0.566 30.356 29.762 0.047 0.000 1.488 411 H HN 0.254 nan 8.280 nan 0.000 0.478 412 V N 2.371 122.356 119.914 0.118 0.000 2.283 412 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 412 V C 1.439 177.604 176.094 0.120 0.000 1.039 412 V CA 1.826 64.172 62.300 0.077 0.000 1.016 412 V CB -0.221 31.606 31.823 0.006 0.000 0.650 412 V HN 0.813 nan 8.190 nan 0.000 0.449 413 A N -0.542 122.385 122.820 0.178 0.000 2.564 413 A HA 0.807 5.127 4.320 -0.000 0.000 0.288 413 A C -1.133 176.700 177.584 0.414 0.000 1.164 413 A CA -0.506 51.706 52.037 0.292 0.000 0.712 413 A CB 1.843 21.010 19.000 0.279 0.000 1.303 413 A HN 0.392 nan 8.150 nan 0.000 0.418 414 Q N -0.149 119.927 119.800 0.460 0.000 2.482 414 Q HA 0.774 5.114 4.340 -0.000 0.000 0.286 414 Q C -2.265 173.711 176.000 -0.040 0.000 1.007 414 Q CA -0.759 55.202 55.803 0.263 0.000 0.801 414 Q CB 1.777 30.584 28.738 0.115 0.000 1.455 414 Q HN 0.699 nan 8.270 nan 0.000 0.398 415 L N 2.585 123.609 121.223 -0.331 0.000 2.436 415 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 415 L C -1.411 175.317 176.870 -0.237 0.000 0.974 415 L CA -1.010 53.545 54.840 -0.476 0.000 0.826 415 L CB 2.095 43.527 42.059 -1.045 0.000 1.291 415 L HN 0.722 nan 8.230 nan 0.000 0.406 416 L N 4.836 125.992 121.223 -0.112 0.000 2.289 416 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 416 L C -0.830 176.040 176.870 0.001 0.000 1.049 416 L CA -0.789 54.039 54.840 -0.019 0.000 0.804 416 L CB 1.477 43.602 42.059 0.109 0.000 1.195 416 L HN 0.365 nan 8.230 nan 0.000 0.428 417 L N 4.625 125.827 121.223 -0.035 0.000 2.371 417 L HA 0.229 4.569 4.340 -0.000 0.000 0.262 417 L C -0.389 176.465 176.870 -0.026 0.000 1.054 417 L CA -0.457 54.361 54.840 -0.036 0.000 0.924 417 L CB 0.039 42.034 42.059 -0.107 0.000 1.295 417 L HN 0.321 nan 8.230 nan 0.000 0.441 418 Y N 1.978 122.229 120.300 -0.080 0.000 2.802 418 Y HA 0.002 4.552 4.550 -0.000 0.000 0.351 418 Y C 0.690 176.531 175.900 -0.098 0.000 1.237 418 Y CA 0.241 58.242 58.100 -0.164 0.000 1.599 418 Y CB 0.353 38.649 38.460 -0.274 0.000 1.214 418 Y HN 0.541 nan 8.280 nan 0.000 0.520 419 S N 9.178 124.485 115.700 -0.655 0.000 2.560 419 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 419 S C -1.658 172.604 174.600 -0.563 0.000 1.280 419 S CA -0.861 57.039 58.200 -0.500 0.000 1.260 419 S CB 0.067 63.133 63.200 -0.223 0.000 1.002 419 S HN 0.666 nan 8.310 nan 0.000 0.509 420 P HA -0.062 nan 4.420 nan 0.000 0.234 420 P C 0.390 177.568 177.300 -0.203 0.000 1.162 420 P CA 0.758 63.569 63.100 -0.481 0.000 0.759 420 P CB 0.013 31.509 31.700 -0.339 0.000 0.813 421 K N -0.765 119.533 120.400 -0.169 0.000 2.374 421 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 421 K C 0.419 176.982 176.600 -0.060 0.000 1.023 421 K CA 0.120 56.355 56.287 -0.086 0.000 1.103 421 K CB 0.403 32.860 32.500 -0.072 0.000 0.848 421 K HN 0.289 nan 8.250 nan 0.000 0.528 422 D N -0.715 119.621 120.400 -0.108 0.000 2.423 422 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 422 D C 0.655 176.863 176.300 -0.153 0.000 1.011 422 D CA -0.098 53.852 54.000 -0.082 0.000 0.963 422 D CB 2.063 42.837 40.800 -0.044 0.000 1.349 422 D HN -0.092 nan 8.370 nan 0.000 0.508 423 S N -0.352 115.218 115.700 -0.216 0.000 2.414 423 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 423 S C 0.547 174.780 174.600 -0.612 0.000 1.022 423 S CA 0.623 58.540 58.200 -0.472 0.000 0.958 423 S CB -0.137 62.695 63.200 -0.613 0.000 0.797 423 S HN 0.479 nan 8.310 nan 0.000 0.493 424 Y N 1.633 121.932 120.300 -0.003 0.000 2.509 424 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 424 Y C 0.206 176.119 175.900 0.021 0.000 1.038 424 Y CA -1.320 56.804 58.100 0.040 0.000 1.089 424 Y CB 1.288 39.836 38.460 0.148 0.000 1.241 424 Y HN 0.111 nan 8.280 nan 0.000 0.468 425 D N 0.884 121.374 120.400 0.150 0.000 2.529 425 D HA 0.533 5.173 4.640 -0.000 0.000 0.273 425 D C -0.927 175.356 176.300 -0.028 0.000 1.197 425 D CA -0.292 53.712 54.000 0.007 0.000 1.070 425 D CB 1.916 42.708 40.800 -0.012 0.000 1.134 425 D HN 0.317 nan 8.370 nan 0.000 0.590 426 V N -2.452 117.377 119.914 -0.142 0.000 2.888 426 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 426 V C -0.880 175.095 176.094 -0.197 0.000 1.114 426 V CA -0.955 61.168 62.300 -0.295 0.000 0.940 426 V CB 2.123 33.627 31.823 -0.531 0.000 1.021 426 V HN 0.479 nan 8.190 nan 0.000 0.426 427 K N 3.679 123.959 120.400 -0.201 0.000 2.244 427 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 427 K C -1.281 175.251 176.600 -0.114 0.000 0.951 427 K CA -0.768 55.445 56.287 -0.123 0.000 0.826 427 K CB 1.683 34.143 32.500 -0.066 0.000 1.108 427 K HN 0.841 nan 8.250 nan 0.000 0.433 428 I N 2.617 123.119 120.570 -0.112 0.000 2.377 428 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 428 I C -0.495 175.665 176.117 0.071 0.000 0.987 428 I CA -0.564 60.731 61.300 -0.009 0.000 1.185 428 I CB 2.081 40.076 38.000 -0.008 0.000 1.341 428 I HN 0.525 nan 8.210 nan 0.000 0.455 429 S N 6.695 122.504 115.700 0.183 0.000 2.561 429 S HA 0.586 5.056 4.470 -0.000 0.000 0.303 429 S C -0.730 174.035 174.600 0.275 0.000 1.110 429 S CA -0.520 57.812 58.200 0.220 0.000 1.034 429 S CB 1.677 64.965 63.200 0.146 0.000 1.010 429 S HN 0.455 nan 8.310 nan 0.000 0.482 430 L N 4.514 125.922 121.223 0.308 0.000 2.342 430 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 430 L C -1.043 175.905 176.870 0.129 0.000 0.997 430 L CA -0.366 54.579 54.840 0.174 0.000 0.838 430 L CB 0.623 42.718 42.059 0.059 0.000 1.224 430 L HN 0.516 nan 8.230 nan 0.000 0.416 431 N N 4.897 123.664 118.700 0.112 0.000 2.471 431 N HA 0.670 5.410 4.740 -0.000 0.000 0.288 431 N C -1.254 174.273 175.510 0.027 0.000 1.220 431 N CA -0.456 52.645 53.050 0.084 0.000 0.893 431 N CB 2.348 40.897 38.487 0.103 0.000 1.256 431 N HN 0.453 nan 8.380 nan 0.000 0.534 432 L N 0.540 121.754 121.223 -0.015 0.000 2.381 432 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 432 L C -0.118 176.722 176.870 -0.048 0.000 0.997 432 L CA -0.490 54.351 54.840 0.001 0.000 0.818 432 L CB 2.254 44.306 42.059 -0.011 0.000 1.310 432 L HN 0.335 nan 8.230 nan 0.000 0.416 433 E N 4.255 124.437 120.200 -0.028 0.000 2.261 433 E HA 0.304 4.654 4.350 -0.000 0.000 0.239 433 E C -1.059 175.369 176.600 -0.287 0.000 0.991 433 E CA -0.313 56.033 56.400 -0.089 0.000 0.847 433 E CB 0.802 30.500 29.700 -0.002 0.000 1.223 433 E HN 0.384 nan 8.360 nan 0.000 0.446 434 L N 5.216 126.237 121.223 -0.337 0.000 2.325 434 L HA 0.229 4.569 4.340 -0.000 0.000 0.284 434 L C -1.877 174.710 176.870 -0.473 0.000 1.089 434 L CA -1.947 52.554 54.840 -0.565 0.000 0.836 434 L CB -0.026 41.800 42.059 -0.388 0.000 1.184 434 L HN 0.152 nan 8.230 nan 0.000 0.444 435 P HA -0.016 nan 4.420 nan 0.000 0.263 435 P C -0.085 177.042 177.300 -0.288 0.000 1.195 435 P CA -0.088 62.826 63.100 -0.309 0.000 0.762 435 P CB 0.779 32.349 31.700 -0.216 0.000 0.799 436 V N 6.840 126.561 119.914 -0.321 0.000 2.694 436 V HA 0.017 4.137 4.120 -0.000 0.000 0.306 436 V C -0.971 175.035 176.094 -0.147 0.000 1.054 436 V CA -0.549 61.548 62.300 -0.338 0.000 1.161 436 V CB -0.562 30.832 31.823 -0.715 0.000 0.916 436 V HN 0.659 nan 8.190 nan 0.000 0.490 437 P HA 0.261 nan 4.420 nan 0.000 0.274 437 P C 0.885 178.197 177.300 0.020 0.000 1.256 437 P CA 0.403 63.486 63.100 -0.028 0.000 0.795 437 P CB 0.319 32.002 31.700 -0.028 0.000 1.038 438 D N -0.208 120.213 120.400 0.035 0.000 4.551 438 D HA -0.326 4.314 4.640 -0.000 0.000 0.191 438 D C 0.936 177.285 176.300 0.082 0.000 1.416 438 D CA 2.073 56.104 54.000 0.052 0.000 0.898 438 D CB -1.431 39.390 40.800 0.035 0.000 0.859 438 D HN 0.652 nan 8.370 nan 0.000 0.592 439 N N 1.821 120.579 118.700 0.097 0.000 2.257 439 N HA 0.310 5.050 4.740 -0.000 0.000 0.289 439 N C -0.459 175.217 175.510 0.277 0.000 1.348 439 N CA 1.206 54.354 53.050 0.162 0.000 1.054 439 N CB -1.209 37.395 38.487 0.193 0.000 1.478 439 N HN 0.779 nan 8.380 nan 0.000 0.486 440 D N 3.215 123.724 120.400 0.181 0.000 2.362 440 D HA 0.127 4.767 4.640 -0.000 0.000 0.242 440 D C -1.303 175.089 176.300 0.154 0.000 1.132 440 D CA -1.173 52.929 54.000 0.170 0.000 0.907 440 D CB 0.230 41.072 40.800 0.070 0.000 1.195 440 D HN 0.321 nan 8.370 nan 0.000 0.429 441 P HA -0.090 nan 4.420 nan 0.000 0.213 441 P C -1.276 175.896 177.300 -0.213 0.000 1.170 441 P CA 1.859 64.731 63.100 -0.380 0.000 0.898 441 P CB -0.766 30.651 31.700 -0.471 0.000 0.787 442 P HA -0.187 nan 4.420 nan 0.000 0.213 442 P C 1.364 178.600 177.300 -0.106 0.000 1.170 442 P CA 1.717 64.756 63.100 -0.101 0.000 0.902 442 P CB -0.347 31.317 31.700 -0.061 0.000 0.789 443 E N -1.041 119.106 120.200 -0.088 0.000 2.515 443 E HA -0.118 4.232 4.350 -0.000 0.000 0.201 443 E C 1.955 178.446 176.600 -0.182 0.000 1.071 443 E CA 0.729 57.066 56.400 -0.105 0.000 0.880 443 E CB -0.102 29.557 29.700 -0.068 0.000 0.828 443 E HN 0.239 nan 8.360 nan 0.000 0.540 444 K N -1.747 118.473 120.400 -0.300 0.000 2.603 444 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 444 K C 0.612 176.782 176.600 -0.717 0.000 1.500 444 K CA 0.052 56.005 56.287 -0.558 0.000 1.059 444 K CB 0.440 32.449 32.500 -0.820 0.000 1.416 444 K HN 0.050 nan 8.250 nan 0.000 0.562 445 Y N 0.661 120.772 120.300 -0.315 0.000 2.498 445 Y HA 0.291 4.841 4.550 -0.000 0.000 0.259 445 Y C 0.947 176.568 175.900 -0.464 0.000 1.086 445 Y CA -0.112 57.647 58.100 -0.568 0.000 1.287 445 Y CB 0.615 38.408 38.460 -1.112 0.000 1.146 445 Y HN -0.229 nan 8.280 nan 0.000 0.523 446 K N 0.911 121.202 120.400 -0.181 0.000 2.743 446 K HA 0.030 4.350 4.320 -0.000 0.000 0.219 446 K C 0.833 177.406 176.600 -0.044 0.000 1.003 446 K CA 0.890 57.126 56.287 -0.085 0.000 1.156 446 K CB -0.168 32.283 32.500 -0.082 0.000 0.932 446 K HN 0.361 nan 8.250 nan 0.000 0.490 447 S N -2.048 113.625 115.700 -0.044 0.000 2.692 447 S HA 0.136 4.606 4.470 -0.000 0.000 0.269 447 S C 0.612 175.223 174.600 0.018 0.000 1.080 447 S CA -0.574 57.612 58.200 -0.024 0.000 1.058 447 S CB 0.560 63.723 63.200 -0.062 0.000 0.982 447 S HN -0.011 nan 8.310 nan 0.000 0.534 448 Q N 1.561 121.394 119.800 0.054 0.000 2.333 448 Q HA 0.578 4.918 4.340 -0.000 0.000 0.266 448 Q C -0.855 175.288 176.000 0.238 0.000 1.053 448 Q CA -0.417 55.460 55.803 0.123 0.000 0.890 448 Q CB 1.717 30.521 28.738 0.111 0.000 1.337 448 Q HN 0.274 nan 8.270 nan 0.000 0.474 449 S N 2.760 118.574 115.700 0.190 0.000 2.423 449 S HA 0.264 4.734 4.470 -0.000 0.000 0.302 449 S C -2.137 172.546 174.600 0.138 0.000 1.143 449 S CA -0.828 57.461 58.200 0.148 0.000 1.080 449 S CB -0.125 63.129 63.200 0.091 0.000 1.081 449 S HN 0.249 nan 8.310 nan 0.000 0.522 450 P HA 0.085 nan 4.420 nan 0.000 0.267 450 P C 0.806 178.065 177.300 -0.069 0.000 1.200 450 P CA -0.353 62.628 63.100 -0.198 0.000 0.772 450 P CB 0.336 31.812 31.700 -0.374 0.000 0.855 451 I N -1.045 119.496 120.570 -0.049 0.000 3.603 451 I HA 0.205 4.375 4.170 -0.000 0.000 0.297 451 I C 0.246 176.358 176.117 -0.009 0.000 1.269 451 I CA 0.293 61.602 61.300 0.015 0.000 1.361 451 I CB -0.063 37.991 38.000 0.091 0.000 1.063 451 I HN 0.237 nan 8.210 nan 0.000 0.448 452 S N -0.108 115.561 115.700 -0.052 0.000 2.535 452 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 452 S C -1.068 173.499 174.600 -0.056 0.000 1.149 452 S CA -0.630 57.546 58.200 -0.040 0.000 0.888 452 S CB 1.577 64.748 63.200 -0.049 0.000 1.110 452 S HN 0.398 nan 8.310 nan 0.000 0.463 453 E N 1.460 121.663 120.200 0.004 0.000 2.292 453 E HA 0.602 4.952 4.350 -0.000 0.000 0.272 453 E C -1.328 175.365 176.600 0.154 0.000 0.881 453 E CA -0.712 55.710 56.400 0.038 0.000 0.754 453 E CB 1.610 31.308 29.700 -0.004 0.000 1.201 453 E HN 0.698 nan 8.360 nan 0.000 0.425 454 R N 2.211 122.788 120.500 0.128 0.000 2.514 454 R HA 0.347 4.687 4.340 -0.000 0.000 0.296 454 R C -1.199 175.156 176.300 0.091 0.000 1.012 454 R CA -0.583 55.559 56.100 0.070 0.000 0.897 454 R CB 2.307 32.602 30.300 -0.008 0.000 1.184 454 R HN 0.433 nan 8.270 nan 0.000 0.440 455 T N 2.967 117.560 114.554 0.064 0.000 2.845 455 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 455 T C -0.359 174.336 174.700 -0.009 0.000 0.980 455 T CA -0.271 61.880 62.100 0.084 0.000 1.071 455 T CB 0.876 69.866 68.868 0.202 0.000 0.941 455 T HN 0.267 nan 8.240 nan 0.000 0.487 456 K N 2.532 122.937 120.400 0.008 0.000 2.579 456 K HA 0.304 4.624 4.320 -0.000 0.000 0.250 456 K C -1.234 175.372 176.600 0.010 0.000 0.952 456 K CA -0.746 55.539 56.287 -0.004 0.000 0.857 456 K CB 1.317 33.824 32.500 0.011 0.000 1.123 456 K HN 0.403 nan 8.250 nan 0.000 0.433 457 D N 3.017 123.418 120.400 0.002 0.000 2.329 457 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 457 D C -0.958 175.375 176.300 0.055 0.000 1.088 457 D CA -0.428 53.588 54.000 0.027 0.000 0.835 457 D CB 0.748 41.562 40.800 0.023 0.000 1.078 457 D HN 0.460 nan 8.370 nan 0.000 0.495 458 R N 2.712 123.241 120.500 0.048 0.000 2.673 458 R HA 0.644 4.984 4.340 -0.000 0.000 0.281 458 R C -1.889 174.423 176.300 0.019 0.000 0.991 458 R CA -0.781 55.354 56.100 0.058 0.000 0.896 458 R CB 1.457 31.787 30.300 0.051 0.000 1.201 458 R HN 0.173 nan 8.270 nan 0.000 0.457 459 V N 2.232 122.149 119.914 0.006 0.000 2.628 459 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 459 V C -0.575 175.441 176.094 -0.130 0.000 1.045 459 V CA -0.732 61.493 62.300 -0.125 0.000 0.905 459 V CB 2.177 33.875 31.823 -0.209 0.000 0.997 459 V HN 0.839 nan 8.190 nan 0.000 0.436 460 S N 3.465 119.042 115.700 -0.204 0.000 2.594 460 S HA 0.611 5.081 4.470 -0.000 0.000 0.322 460 S C -1.181 173.313 174.600 -0.177 0.000 1.085 460 S CA -0.328 57.808 58.200 -0.107 0.000 1.116 460 S CB 0.277 63.466 63.200 -0.020 0.000 0.979 460 S HN 0.535 nan 8.310 nan 0.000 0.465 461 Y N 2.674 123.049 120.300 0.125 0.000 2.335 461 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 461 Y C 0.293 176.340 175.900 0.245 0.000 0.987 461 Y CA -0.794 57.435 58.100 0.216 0.000 1.140 461 Y CB 0.651 39.261 38.460 0.251 0.000 1.173 461 Y HN 0.466 nan 8.280 nan 0.000 0.486 462 I N 4.166 124.924 120.570 0.312 0.000 2.355 462 I HA 0.158 4.327 4.170 -0.000 0.000 0.288 462 I C -0.326 175.830 176.117 0.066 0.000 0.999 462 I CA -0.499 60.900 61.300 0.165 0.000 1.163 462 I CB 0.983 39.035 38.000 0.088 0.000 1.316 462 I HN 0.656 nan 8.210 nan 0.000 0.454 463 H N 7.433 126.426 119.070 -0.128 0.000 2.680 463 H HA 0.227 4.783 4.556 -0.000 0.000 0.260 463 H C 0.376 175.593 175.328 -0.185 0.000 1.328 463 H CA -0.068 55.751 56.048 -0.381 0.000 1.269 463 H CB 0.741 30.151 29.762 -0.586 0.000 1.446 463 H HN 0.688 nan 8.280 nan 0.000 0.527 464 N N 2.636 121.060 118.700 -0.459 0.000 2.223 464 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 464 N C 0.359 175.659 175.510 -0.350 0.000 1.016 464 N CA 0.913 53.785 53.050 -0.296 0.000 0.863 464 N CB 0.364 38.739 38.487 -0.185 0.000 0.983 464 N HN 0.683 nan 8.380 nan 0.000 0.429 465 D N -0.510 119.532 120.400 -0.596 0.000 2.355 465 D HA -0.020 4.620 4.640 -0.000 0.000 0.218 465 D C 1.035 177.266 176.300 -0.115 0.000 1.004 465 D CA 0.385 54.215 54.000 -0.284 0.000 0.880 465 D CB 0.201 40.886 40.800 -0.192 0.000 0.911 465 D HN 0.291 nan 8.370 nan 0.000 0.528 466 S N -0.506 115.165 115.700 -0.048 0.000 2.568 466 S HA 0.093 4.563 4.470 -0.000 0.000 0.232 466 S C 0.949 175.599 174.600 0.082 0.000 0.975 466 S CA -0.480 57.791 58.200 0.118 0.000 0.949 466 S CB -0.553 62.808 63.200 0.268 0.000 0.829 466 S HN 0.213 nan 8.310 nan 0.000 0.479 467 C N 1.665 120.969 119.300 0.007 0.000 4.028 467 C HA -0.120 4.340 4.460 -0.000 0.000 0.300 467 C C 0.706 175.727 174.990 0.051 0.000 1.399 467 C CA 0.779 59.802 59.018 0.008 0.000 2.051 467 C CB -3.125 24.621 27.740 0.009 0.000 1.318 467 C HN 0.762 nan 8.230 nan 0.000 0.696 468 T N -0.885 113.718 114.554 0.080 0.000 2.901 468 T HA 0.754 5.104 4.350 -0.000 0.000 0.293 468 T C -0.358 174.422 174.700 0.135 0.000 1.084 468 T CA -0.700 61.482 62.100 0.137 0.000 1.008 468 T CB 2.174 71.155 68.868 0.188 0.000 1.170 468 T HN 0.596 nan 8.240 nan 0.000 0.509 469 R N 1.341 121.939 120.500 0.163 0.000 2.564 469 R HA 0.644 4.984 4.340 -0.000 0.000 0.284 469 R C -1.675 174.751 176.300 0.209 0.000 1.031 469 R CA -0.559 55.643 56.100 0.170 0.000 0.904 469 R CB 0.953 31.330 30.300 0.129 0.000 1.199 469 R HN 0.580 nan 8.270 nan 0.000 0.443 470 I N 3.336 124.056 120.570 0.249 0.000 2.359 470 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 470 I C -0.589 175.666 176.117 0.229 0.000 0.987 470 I CA -0.663 60.789 61.300 0.254 0.000 1.225 470 I CB 1.776 39.946 38.000 0.284 0.000 1.366 470 I HN 0.506 nan 8.210 nan 0.000 0.466 471 D N 6.777 127.296 120.400 0.199 0.000 2.375 471 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 471 D C -0.691 175.714 176.300 0.175 0.000 1.061 471 D CA -0.147 53.951 54.000 0.163 0.000 0.834 471 D CB 2.496 43.380 40.800 0.139 0.000 1.247 471 D HN 0.169 nan 8.370 nan 0.000 0.489 472 I N 1.620 122.286 120.570 0.160 0.000 2.411 472 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 472 I C -0.325 175.970 176.117 0.296 0.000 1.012 472 I CA -0.038 61.377 61.300 0.191 0.000 1.119 472 I CB 1.848 39.840 38.000 -0.013 0.000 1.261 472 I HN 0.083 nan 8.210 nan 0.000 0.448 473 T N 5.189 119.981 114.554 0.398 0.000 2.881 473 T HA 0.378 4.728 4.350 -0.000 0.000 0.291 473 T C -0.485 174.252 174.700 0.061 0.000 0.990 473 T CA -0.869 61.367 62.100 0.226 0.000 0.976 473 T CB 1.492 70.427 68.868 0.112 0.000 0.970 473 T HN 0.319 nan 8.240 nan 0.000 0.438 474 K N 2.127 122.500 120.400 -0.044 0.000 2.156 474 K HA 0.699 5.019 4.320 -0.000 0.000 0.271 474 K C -0.944 175.510 176.600 -0.242 0.000 0.995 474 K CA -0.660 55.421 56.287 -0.342 0.000 0.890 474 K CB 1.158 33.503 32.500 -0.258 0.000 1.073 474 K HN 0.417 nan 8.250 nan 0.000 0.454 475 V N 3.068 122.794 119.914 -0.314 0.000 2.686 475 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 475 V C -1.645 174.298 176.094 -0.251 0.000 1.065 475 V CA -0.645 61.528 62.300 -0.211 0.000 0.894 475 V CB 1.928 33.662 31.823 -0.149 0.000 1.004 475 V HN 0.808 nan 8.190 nan 0.000 0.424 476 E N 4.525 124.572 120.200 -0.255 0.000 2.081 476 E HA 0.437 4.787 4.350 -0.000 0.000 0.281 476 E C -0.509 175.817 176.600 -0.457 0.000 0.986 476 E CA -0.121 56.058 56.400 -0.369 0.000 0.796 476 E CB 0.628 30.057 29.700 -0.452 0.000 1.085 476 E HN 0.710 nan 8.360 nan 0.000 0.398 477 N N 4.520 123.032 118.700 -0.313 0.000 2.719 477 N HA 0.060 4.800 4.740 -0.000 0.000 0.243 477 N C -0.190 175.214 175.510 -0.177 0.000 1.104 477 N CA -0.169 52.753 53.050 -0.213 0.000 0.981 477 N CB 0.207 38.620 38.487 -0.123 0.000 1.290 477 N HN 0.466 nan 8.380 nan 0.000 0.513 488 E N 2.137 122.283 120.200 -0.090 0.000 2.414 488 E HA 0.308 4.658 4.350 -0.000 0.000 0.263 488 E C -0.378 176.146 176.600 -0.128 0.000 1.000 488 E CA 0.342 56.691 56.400 -0.085 0.000 0.914 488 E CB 0.564 30.224 29.700 -0.066 0.000 0.948 488 E HN 0.670 nan 8.360 nan 0.000 0.444 489 T N 2.504 116.987 114.554 -0.119 0.000 2.855 489 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 489 T C -0.360 174.225 174.700 -0.193 0.000 1.007 489 T CA -0.949 61.039 62.100 -0.186 0.000 1.009 489 T CB 1.609 70.384 68.868 -0.155 0.000 0.983 489 T HN 0.549 nan 8.240 nan 0.000 0.455 490 T N -0.632 113.718 114.554 -0.340 0.000 2.900 490 T HA 0.584 4.934 4.350 -0.000 0.000 0.303 490 T C -1.439 172.906 174.700 -0.592 0.000 1.142 490 T CA -0.947 60.998 62.100 -0.258 0.000 1.007 490 T CB 1.168 69.949 68.868 -0.146 0.000 1.156 490 T HN 0.650 nan 8.240 nan 0.000 0.490 491 H N 0.462 119.361 119.070 -0.285 0.000 2.539 491 H HA 0.594 5.150 4.556 -0.000 0.000 0.332 491 H C -0.567 174.652 175.328 -0.182 0.000 1.031 491 H CA -0.523 55.202 56.048 -0.537 0.000 1.206 491 H CB 1.269 30.608 29.762 -0.705 0.000 1.446 491 H HN 0.618 nan 8.280 nan 0.000 0.496 492 E N 2.975 123.211 120.200 0.060 0.000 2.265 492 E HA 0.330 4.680 4.350 -0.000 0.000 0.262 492 E C -1.063 175.710 176.600 0.288 0.000 0.889 492 E CA -0.712 55.768 56.400 0.134 0.000 0.789 492 E CB 2.669 32.400 29.700 0.052 0.000 1.221 492 E HN 0.207 nan 8.360 nan 0.000 0.414 493 V N 3.065 123.136 119.914 0.262 0.000 2.334 493 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 493 V C -0.278 176.045 176.094 0.383 0.000 1.016 493 V CA -0.501 61.958 62.300 0.264 0.000 0.832 493 V CB 1.137 33.020 31.823 0.101 0.000 0.999 493 V HN 0.654 nan 8.190 nan 0.000 0.439 494 E N 3.724 124.102 120.200 0.298 0.000 2.292 494 E HA 0.676 5.026 4.350 -0.000 0.000 0.272 494 E C -1.559 175.206 176.600 0.274 0.000 0.881 494 E CA -0.753 55.811 56.400 0.273 0.000 0.754 494 E CB 2.868 32.684 29.700 0.192 0.000 1.201 494 E HN 0.432 nan 8.360 nan 0.000 0.425 495 L N 2.024 123.422 121.223 0.292 0.000 2.354 495 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 495 L C -0.985 176.087 176.870 0.336 0.000 1.005 495 L CA -0.224 54.795 54.840 0.298 0.000 0.819 495 L CB 1.860 44.102 42.059 0.304 0.000 1.311 495 L HN 0.505 nan 8.230 nan 0.000 0.423 496 E N 3.030 123.405 120.200 0.292 0.000 2.256 496 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 496 E C -1.111 175.570 176.600 0.136 0.000 0.877 496 E CA -0.628 55.894 56.400 0.202 0.000 0.757 496 E CB 2.863 32.637 29.700 0.124 0.000 1.183 496 E HN 0.439 nan 8.360 nan 0.000 0.418 497 I N 2.458 122.991 120.570 -0.063 0.000 2.662 497 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 497 I C 0.343 176.422 176.117 -0.063 0.000 1.046 497 I CA -0.210 61.014 61.300 -0.128 0.000 1.361 497 I CB 0.652 38.397 38.000 -0.424 0.000 1.429 497 I HN 0.522 nan 8.210 nan 0.000 0.558 498 N N 4.214 122.897 118.700 -0.029 0.000 2.452 498 N HA -0.026 4.714 4.740 -0.000 0.000 0.266 498 N C 0.620 176.115 175.510 -0.025 0.000 1.175 498 N CA 0.057 53.100 53.050 -0.011 0.000 0.945 498 N CB 1.162 39.647 38.487 -0.004 0.000 1.063 498 N HN 0.652 nan 8.380 nan 0.000 0.472 499 T N 5.015 119.557 114.554 -0.020 0.000 2.635 499 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 499 T C -0.979 173.708 174.700 -0.022 0.000 1.040 499 T CA 1.429 63.513 62.100 -0.028 0.000 1.156 499 T CB -0.736 68.119 68.868 -0.022 0.000 0.863 499 T HN 0.589 nan 8.240 nan 0.000 0.430 500 P HA -0.099 nan 4.420 nan 0.000 0.214 500 P C 1.525 178.828 177.300 0.005 0.000 1.163 500 P CA 1.569 64.662 63.100 -0.010 0.000 0.889 500 P CB -0.252 31.443 31.700 -0.009 0.000 0.790 501 A N -0.946 121.877 122.820 0.005 0.000 1.972 501 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 501 A C 2.117 179.725 177.584 0.040 0.000 1.169 501 A CA 1.453 53.501 52.037 0.019 0.000 0.635 501 A CB -1.646 17.359 19.000 0.009 0.000 0.810 501 A HN 0.155 nan 8.150 nan 0.000 0.446 502 L N -0.179 121.059 121.223 0.025 0.000 2.017 502 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 502 L C 2.235 179.176 176.870 0.117 0.000 1.073 502 L CA 1.665 56.540 54.840 0.059 0.000 0.745 502 L CB -0.681 41.373 42.059 -0.009 0.000 0.894 502 L HN 0.407 nan 8.230 nan 0.000 0.432 503 L N -0.445 120.813 121.223 0.058 0.000 2.046 503 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 503 L C 2.473 179.427 176.870 0.139 0.000 1.077 503 L CA 1.507 56.394 54.840 0.078 0.000 0.747 503 L CB -0.791 41.269 42.059 0.002 0.000 0.896 503 L HN 0.468 nan 8.230 nan 0.000 0.432 504 N N 0.202 118.954 118.700 0.088 0.000 2.205 504 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 504 N C 1.671 177.244 175.510 0.105 0.000 1.015 504 N CA 1.548 54.646 53.050 0.080 0.000 0.862 504 N CB 0.239 38.758 38.487 0.053 0.000 0.986 504 N HN 0.339 nan 8.380 nan 0.000 0.429 505 A N -0.086 122.827 122.820 0.154 0.000 1.943 505 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 505 A C 1.926 179.620 177.584 0.184 0.000 1.181 505 A CA 0.140 52.284 52.037 0.179 0.000 0.653 505 A CB -0.771 18.381 19.000 0.254 0.000 0.833 505 A HN 0.325 nan 8.150 nan 0.000 0.451 506 F N 1.733 121.722 119.950 0.065 0.000 2.091 506 F HA -0.253 4.274 4.527 0.000 0.000 0.299 506 F C 1.595 177.384 175.800 -0.020 0.000 1.103 506 F CA 2.350 60.302 58.000 -0.080 0.000 1.228 506 F CB -0.179 38.791 39.000 -0.051 0.000 0.984 506 F HN 0.241 nan 8.300 nan 0.000 0.477 507 D N -0.295 120.181 120.400 0.127 0.000 2.219 507 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 507 D C 1.360 177.689 176.300 0.049 0.000 0.970 507 D CA 1.106 55.143 54.000 0.061 0.000 0.851 507 D CB -0.584 40.241 40.800 0.042 0.000 0.943 507 D HN 0.496 nan 8.370 nan 0.000 0.488 508 N N 0.088 118.793 118.700 0.009 0.000 2.314 508 N HA 0.125 4.865 4.740 -0.000 0.000 0.200 508 N C 1.556 177.023 175.510 -0.072 0.000 1.135 508 N CA -0.269 52.774 53.050 -0.011 0.000 0.835 508 N CB 0.515 39.008 38.487 0.011 0.000 0.989 508 N HN 0.075 nan 8.380 nan 0.000 0.478 509 I N 0.771 121.214 120.570 -0.212 0.000 2.264 509 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 509 I C 2.457 178.428 176.117 -0.244 0.000 1.111 509 I CA 1.315 62.419 61.300 -0.328 0.000 1.382 509 I CB -0.064 37.527 38.000 -0.682 0.000 1.060 509 I HN 0.288 nan 8.210 nan 0.000 0.418 510 T N -2.089 112.363 114.554 -0.169 0.000 2.812 510 T HA -0.180 4.170 4.350 -0.000 0.000 0.264 510 T C 1.889 176.570 174.700 -0.032 0.000 1.042 510 T CA 1.389 63.445 62.100 -0.073 0.000 1.140 510 T CB -0.790 68.097 68.868 0.032 0.000 0.870 510 T HN 0.451 nan 8.240 nan 0.000 0.445 511 N N 2.014 120.703 118.700 -0.018 0.000 2.058 511 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 511 N C -0.188 175.314 175.510 -0.014 0.000 1.037 511 N CA 1.675 54.719 53.050 -0.009 0.000 0.848 511 N CB -0.030 38.455 38.487 -0.004 0.000 1.021 511 N HN 0.464 nan 8.380 nan 0.000 0.422 512 D N -0.436 119.951 120.400 -0.021 0.000 2.411 512 D HA 0.207 4.847 4.640 -0.000 0.000 0.239 512 D C 0.081 176.375 176.300 -0.010 0.000 1.307 512 D CA -0.286 53.706 54.000 -0.012 0.000 0.930 512 D CB 0.859 41.659 40.800 0.001 0.000 1.395 512 D HN -0.084 nan 8.370 nan 0.000 0.536 513 S N 2.397 118.083 115.700 -0.024 0.000 2.413 513 S HA -0.238 4.232 4.470 -0.000 0.000 0.237 513 S C 1.680 176.310 174.600 0.051 0.000 1.044 513 S CA 1.538 59.731 58.200 -0.010 0.000 1.024 513 S CB 0.030 63.214 63.200 -0.028 0.000 0.829 513 S HN 0.494 nan 8.310 nan 0.000 0.475 514 K N 0.563 120.980 120.400 0.029 0.000 2.063 514 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 514 K C 2.256 178.882 176.600 0.043 0.000 1.048 514 K CA 1.565 57.868 56.287 0.027 0.000 0.928 514 K CB -0.266 32.242 32.500 0.014 0.000 0.713 514 K HN 0.526 nan 8.250 nan 0.000 0.442 515 E N 0.270 120.504 120.200 0.056 0.000 2.058 515 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 515 E C 2.021 178.680 176.600 0.100 0.000 0.997 515 E CA 1.270 57.710 56.400 0.066 0.000 0.801 515 E CB -0.133 29.606 29.700 0.066 0.000 0.746 515 E HN 0.304 nan 8.360 nan 0.000 0.450 516 Y N 0.738 121.040 120.300 0.003 0.000 2.133 516 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 516 Y C 2.134 178.048 175.900 0.024 0.000 1.134 516 Y CA 1.690 59.802 58.100 0.020 0.000 1.133 516 Y CB -0.799 37.660 38.460 -0.000 0.000 0.987 516 Y HN 0.135 nan 8.280 nan 0.000 0.502 517 A N -0.669 122.156 122.820 0.008 0.000 1.892 517 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 517 A C 2.466 179.995 177.584 -0.091 0.000 1.188 517 A CA 2.422 54.416 52.037 -0.073 0.000 0.631 517 A CB -1.314 17.689 19.000 0.005 0.000 0.822 517 A HN 0.513 nan 8.150 nan 0.000 0.447 518 S N -0.907 114.767 115.700 -0.045 0.000 2.368 518 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 518 S C 1.865 176.448 174.600 -0.029 0.000 1.030 518 S CA 1.408 59.594 58.200 -0.024 0.000 0.999 518 S CB -0.393 62.806 63.200 -0.001 0.000 0.844 518 S HN 0.471 nan 8.310 nan 0.000 0.459 519 L N 1.604 122.794 121.223 -0.055 0.000 2.056 519 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 519 L C 1.780 178.626 176.870 -0.039 0.000 1.078 519 L CA 1.479 56.295 54.840 -0.041 0.000 0.749 519 L CB -0.457 41.568 42.059 -0.057 0.000 0.901 519 L HN 0.209 nan 8.230 nan 0.000 0.433 520 I N -0.516 119.965 120.570 -0.148 0.000 2.394 520 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 520 I C 2.600 178.760 176.117 0.072 0.000 1.136 520 I CA 1.170 62.441 61.300 -0.048 0.000 1.425 520 I CB -1.169 36.713 38.000 -0.196 0.000 1.079 520 I HN 0.319 nan 8.210 nan 0.000 0.425 521 R N -0.011 120.496 120.500 0.010 0.000 2.115 521 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 521 R C 2.319 178.646 176.300 0.045 0.000 1.111 521 R CA 1.749 57.860 56.100 0.019 0.000 0.976 521 R CB -0.564 29.736 30.300 -0.001 0.000 0.870 521 R HN 0.408 nan 8.270 nan 0.000 0.445 522 T N -0.144 114.451 114.554 0.068 0.000 2.867 522 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 522 T C 1.560 176.342 174.700 0.136 0.000 1.057 522 T CA 0.887 63.038 62.100 0.085 0.000 1.136 522 T CB -0.201 68.713 68.868 0.076 0.000 0.874 522 T HN 0.202 nan 8.240 nan 0.000 0.466 523 F N 2.146 122.100 119.950 0.006 0.000 2.060 523 F HA 0.144 4.671 4.527 -0.000 0.000 0.295 523 F C 1.898 177.716 175.800 0.031 0.000 1.120 523 F CA 1.207 59.221 58.000 0.024 0.000 1.205 523 F CB -0.790 38.219 39.000 0.015 0.000 0.986 523 F HN 0.157 nan 8.300 nan 0.000 0.470 524 L N 0.428 121.576 121.223 -0.125 0.000 2.079 524 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 524 L C 2.160 178.968 176.870 -0.104 0.000 1.081 524 L CA 1.462 56.187 54.840 -0.191 0.000 0.752 524 L CB -1.101 40.893 42.059 -0.108 0.000 0.896 524 L HN 0.193 nan 8.230 nan 0.000 0.433 525 N N -0.030 118.648 118.700 -0.036 0.000 2.309 525 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 525 N C 1.592 177.097 175.510 -0.008 0.000 1.018 525 N CA 0.962 54.002 53.050 -0.015 0.000 0.876 525 N CB -0.367 38.123 38.487 0.005 0.000 0.972 525 N HN 0.344 nan 8.380 nan 0.000 0.434 526 N N 0.110 118.809 118.700 -0.001 0.000 2.368 526 N HA 0.037 4.777 4.740 -0.000 0.000 0.176 526 N C 1.752 177.289 175.510 0.045 0.000 1.021 526 N CA 0.665 53.733 53.050 0.029 0.000 0.888 526 N CB -0.447 38.080 38.487 0.067 0.000 0.995 526 N HN 0.226 nan 8.380 nan 0.000 0.437 527 G N 0.046 108.833 108.800 -0.022 0.000 2.480 527 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 527 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 527 G C 1.569 176.542 174.900 0.121 0.000 1.200 527 G CA 1.465 46.591 45.100 0.044 0.000 0.782 527 G HN 0.233 nan 8.290 nan 0.000 0.554 528 T N 1.266 115.833 114.554 0.021 0.000 2.759 528 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 528 T C 2.377 177.091 174.700 0.022 0.000 1.042 528 T CA 0.975 63.089 62.100 0.023 0.000 1.140 528 T CB -0.215 68.644 68.868 -0.015 0.000 0.864 528 T HN 0.249 nan 8.240 nan 0.000 0.455 529 I N 0.746 121.327 120.570 0.019 0.000 2.151 529 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 529 I C 2.128 178.235 176.117 -0.016 0.000 1.080 529 I CA 1.170 62.476 61.300 0.010 0.000 1.339 529 I CB -0.343 37.678 38.000 0.034 0.000 1.039 529 I HN 0.245 nan 8.210 nan 0.000 0.409 530 I N 0.236 120.799 120.570 -0.011 0.000 2.333 530 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 530 I C 2.621 178.612 176.117 -0.211 0.000 1.106 530 I CA 1.247 62.459 61.300 -0.147 0.000 1.411 530 I CB -1.238 36.589 38.000 -0.289 0.000 1.082 530 I HN 0.298 nan 8.210 nan 0.000 0.420 531 R N 1.152 121.641 120.500 -0.019 0.000 2.075 531 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 531 R C 2.433 178.736 176.300 0.006 0.000 1.126 531 R CA 1.261 57.422 56.100 0.101 0.000 0.963 531 R CB -0.002 30.486 30.300 0.314 0.000 0.858 531 R HN 0.236 nan 8.270 nan 0.000 0.435 532 R N 0.155 120.642 120.500 -0.022 0.000 2.073 532 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 532 R C 2.287 178.526 176.300 -0.101 0.000 1.120 532 R CA 1.467 57.539 56.100 -0.046 0.000 0.967 532 R CB -0.176 30.097 30.300 -0.045 0.000 0.862 532 R HN -0.016 nan 8.270 nan 0.000 0.436 533 K N 0.746 121.040 120.400 -0.176 0.000 2.089 533 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 533 K C 1.735 178.207 176.600 -0.213 0.000 1.048 533 K CA 1.346 57.457 56.287 -0.294 0.000 0.926 533 K CB -0.320 31.865 32.500 -0.525 0.000 0.714 533 K HN -0.009 nan 8.250 nan 0.000 0.448 534 L N 0.318 121.452 121.223 -0.149 0.000 2.027 534 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 534 L C 2.241 179.081 176.870 -0.050 0.000 1.074 534 L CA 1.689 56.484 54.840 -0.075 0.000 0.745 534 L CB -1.180 40.883 42.059 0.006 0.000 0.898 534 L HN 0.146 nan 8.230 nan 0.000 0.433 535 S N -0.548 115.126 115.700 -0.044 0.000 2.382 535 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 535 S C 1.979 176.571 174.600 -0.013 0.000 1.027 535 S CA 1.341 59.505 58.200 -0.059 0.000 0.991 535 S CB -0.257 62.942 63.200 -0.001 0.000 0.823 535 S HN 0.661 nan 8.310 nan 0.000 0.469 536 S N 0.944 116.636 115.700 -0.013 0.000 2.561 536 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 536 S C 1.416 176.007 174.600 -0.016 0.000 0.977 536 S CA 0.290 58.503 58.200 0.021 0.000 0.926 536 S CB -0.393 62.783 63.200 -0.040 0.000 0.769 536 S HN 0.443 nan 8.310 nan 0.000 0.533 537 L N 0.956 122.138 121.223 -0.069 0.000 2.529 537 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 537 L C 1.940 178.754 176.870 -0.093 0.000 1.113 537 L CA 0.313 55.109 54.840 -0.073 0.000 0.861 537 L CB -0.168 41.843 42.059 -0.081 0.000 1.012 537 L HN 0.293 nan 8.230 nan 0.000 0.461 538 S N -1.634 113.962 115.700 -0.173 0.000 2.524 538 S HA 0.117 4.587 4.470 -0.000 0.000 0.216 538 S C 0.477 174.831 174.600 -0.410 0.000 0.987 538 S CA 0.071 58.091 58.200 -0.299 0.000 0.909 538 S CB 0.005 62.935 63.200 -0.449 0.000 0.781 538 S HN 0.216 nan 8.310 nan 0.000 0.521 539 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 539 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 539 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 539 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758