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 3g45_1_A DATA FIRST_RESID 247 DATA SEQUENCE SNKFKRMLNR ELTHLSEMSR SGNQVSEYIS NTFLDXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXTSIS RFGVNTENED HLAKELEDLN DATA SEQUENCE KWGLNIFNVA GYSHNRPLTC IMYAIFQERD LLKTFRISSD TFITYMMTLE DATA SEQUENCE DHYHSDVAYH NSLHAADVAQ STHVLLSTPA LDAVFTDLEI LAAIFAAAIH DATA SEQUENCE DVDHPGVSNQ FLINTNSELA LMYNDESVLE NHHLAVGFKL LQEEHCDIFM DATA SEQUENCE NLTKKQRQTL RKMVIDMVLA TDMSKHMSLL ADLKTMVETK KVTSSGVLLL DATA SEQUENCE DNYTDRIQVL RNMVHCADLS NPTKSLELYR QWTDRIMEEF FQQGDKERER DATA SEQUENCE GMEISPMCDK HTASVEKSQV GFIDYIVHPL WETWADLVQP DAQDILDTLE DATA SEQUENCE DNRNWYQSMI PQ 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 247 S HA 0.000 nan 4.470 nan 0.000 0.327 247 S C 0.000 174.666 174.600 0.110 0.000 1.055 247 S CA 0.000 58.239 58.200 0.065 0.000 1.107 247 S CB 0.000 63.240 63.200 0.068 0.000 0.593 248 N N 3.516 122.266 118.700 0.083 0.000 2.309 248 N HA -0.088 4.655 4.740 0.005 0.000 0.182 248 N C 1.664 177.228 175.510 0.090 0.000 1.018 248 N CA 1.132 54.230 53.050 0.081 0.000 0.876 248 N CB -0.118 38.401 38.487 0.054 0.000 0.972 248 N HN 0.782 nan 8.380 nan 0.000 0.434 249 K N 0.766 121.224 120.400 0.097 0.000 1.985 249 K HA -0.147 4.176 4.320 0.005 0.000 0.210 249 K C 2.037 178.704 176.600 0.112 0.000 1.047 249 K CA 1.036 57.377 56.287 0.090 0.000 0.932 249 K CB -0.452 32.099 32.500 0.085 0.000 0.716 249 K HN -0.006 nan 8.250 nan 0.000 0.439 250 F N 1.752 121.715 119.950 0.021 0.000 2.091 250 F HA -0.281 4.249 4.527 0.005 0.000 0.299 250 F C 2.407 178.227 175.800 0.035 0.000 1.103 250 F CA 3.089 61.104 58.000 0.025 0.000 1.228 250 F CB -0.564 38.447 39.000 0.018 0.000 0.984 250 F HN 0.180 nan 8.300 nan 0.000 0.477 251 K N 0.579 121.098 120.400 0.198 0.000 2.026 251 K HA -0.086 4.238 4.320 0.005 0.000 0.208 251 K C 2.245 178.840 176.600 -0.009 0.000 1.048 251 K CA 2.114 58.460 56.287 0.098 0.000 0.929 251 K CB -1.855 30.732 32.500 0.145 0.000 0.713 251 K HN 0.483 nan 8.250 nan 0.000 0.439 252 R N 0.606 121.112 120.500 0.011 0.000 2.105 252 R HA 0.107 4.450 4.340 0.005 0.000 0.239 252 R C 2.358 178.637 176.300 -0.035 0.000 1.135 252 R CA 1.954 58.053 56.100 -0.000 0.000 0.967 252 R CB -0.942 29.368 30.300 0.017 0.000 0.861 252 R HN 0.636 nan 8.270 nan 0.000 0.442 253 M N 0.115 119.667 119.600 -0.080 0.000 2.132 253 M HA -0.023 4.460 4.480 0.005 0.000 0.263 253 M C 2.282 178.487 176.300 -0.158 0.000 1.065 253 M CA 1.792 57.025 55.300 -0.112 0.000 1.122 253 M CB -0.328 32.189 32.600 -0.137 0.000 1.365 253 M HN 0.368 nan 8.290 nan 0.000 0.411 254 L N 1.865 122.918 121.223 -0.282 0.000 1.989 254 L HA -0.256 4.087 4.340 0.005 0.000 0.211 254 L C 1.909 178.739 176.870 -0.067 0.000 1.071 254 L CA 2.756 57.455 54.840 -0.236 0.000 0.749 254 L CB -1.115 40.758 42.059 -0.311 0.000 0.890 254 L HN 0.640 nan 8.230 nan 0.000 0.431 255 N N -1.504 117.171 118.700 -0.041 0.000 2.396 255 N HA -0.200 4.543 4.740 0.005 0.000 0.180 255 N C 2.096 177.619 175.510 0.021 0.000 1.028 255 N CA 0.714 53.767 53.050 0.004 0.000 0.893 255 N CB -0.366 38.129 38.487 0.012 0.000 0.967 255 N HN 0.292 nan 8.380 nan 0.000 0.440 256 R N 0.559 121.069 120.500 0.016 0.000 2.073 256 R HA -0.122 4.221 4.340 0.005 0.000 0.234 256 R C 1.582 177.934 176.300 0.086 0.000 1.134 256 R CA 1.524 57.652 56.100 0.047 0.000 0.952 256 R CB -0.199 30.122 30.300 0.034 0.000 0.850 256 R HN 0.291 nan 8.270 nan 0.000 0.433 257 E N 0.452 120.693 120.200 0.068 0.000 2.110 257 E HA -0.120 4.234 4.350 0.005 0.000 0.193 257 E C 1.948 178.638 176.600 0.150 0.000 0.988 257 E CA 1.116 57.590 56.400 0.123 0.000 0.804 257 E CB -0.068 29.699 29.700 0.112 0.000 0.745 257 E HN 0.337 nan 8.360 nan 0.000 0.458 258 L N -0.587 120.685 121.223 0.082 0.000 2.270 258 L HA -0.042 4.301 4.340 0.005 0.000 0.210 258 L C 2.188 179.082 176.870 0.040 0.000 1.104 258 L CA 1.033 55.891 54.840 0.030 0.000 0.804 258 L CB -0.272 41.800 42.059 0.022 0.000 0.937 258 L HN 0.129 nan 8.230 nan 0.000 0.450 259 T N -1.991 112.599 114.554 0.061 0.000 2.737 259 T HA -0.206 4.147 4.350 0.005 0.000 0.265 259 T C 1.911 176.652 174.700 0.068 0.000 1.038 259 T CA 1.121 63.251 62.100 0.050 0.000 1.144 259 T CB -0.293 68.599 68.868 0.041 0.000 0.866 259 T HN 0.325 nan 8.240 nan 0.000 0.434 260 H N 0.931 120.020 119.070 0.031 0.000 2.319 260 H HA -0.035 4.524 4.556 0.005 0.000 0.299 260 H C 2.293 177.646 175.328 0.041 0.000 1.092 260 H CA 1.368 57.442 56.048 0.043 0.000 1.302 260 H CB -0.520 29.280 29.762 0.065 0.000 1.373 260 H HN 0.231 nan 8.280 nan 0.000 0.497 261 L N 0.359 121.713 121.223 0.218 0.000 2.083 261 L HA -0.112 4.231 4.340 0.005 0.000 0.209 261 L C 2.664 179.559 176.870 0.042 0.000 1.083 261 L CA 2.094 56.992 54.840 0.097 0.000 0.752 261 L CB -1.011 40.957 42.059 -0.152 0.000 0.899 261 L HN 0.161 nan 8.230 nan 0.000 0.433 262 S N -1.243 114.471 115.700 0.024 0.000 2.474 262 S HA -0.115 4.359 4.470 0.005 0.000 0.235 262 S C 1.688 176.294 174.600 0.011 0.000 0.997 262 S CA 1.245 59.453 58.200 0.013 0.000 0.949 262 S CB -0.297 62.909 63.200 0.011 0.000 0.766 262 S HN 0.682 nan 8.310 nan 0.000 0.517 263 E N -0.193 120.008 120.200 0.001 0.000 2.473 263 E HA 0.173 4.526 4.350 0.005 0.000 0.204 263 E C 1.750 178.344 176.600 -0.011 0.000 0.994 263 E CA -0.080 56.304 56.400 -0.027 0.000 0.945 263 E CB 0.009 29.655 29.700 -0.090 0.000 0.990 263 E HN 0.560 nan 8.360 nan 0.000 0.493 264 M N 0.856 120.480 119.600 0.039 0.000 2.080 264 M HA -0.132 4.351 4.480 0.005 0.000 0.260 264 M C 0.990 177.320 176.300 0.051 0.000 1.068 264 M CA 1.350 56.694 55.300 0.074 0.000 1.109 264 M CB -0.019 32.662 32.600 0.135 0.000 1.342 264 M HN 0.000 nan 8.290 nan 0.000 0.405 265 S N -1.972 113.755 115.700 0.045 0.000 2.643 265 S HA 0.363 4.836 4.470 0.005 0.000 0.266 265 S C 0.002 174.623 174.600 0.035 0.000 1.130 265 S CA -0.877 57.346 58.200 0.038 0.000 0.817 265 S CB 1.301 64.528 63.200 0.046 0.000 1.107 265 S HN 0.332 nan 8.310 nan 0.000 0.471 266 R N 0.836 121.355 120.500 0.032 0.000 2.115 266 R HA 0.095 4.439 4.340 0.005 0.000 0.230 266 R C 2.031 178.355 176.300 0.040 0.000 1.111 266 R CA 2.189 58.308 56.100 0.033 0.000 0.976 266 R CB -1.107 29.211 30.300 0.029 0.000 0.870 266 R HN 0.559 nan 8.270 nan 0.000 0.445 267 S N -0.233 115.494 115.700 0.045 0.000 2.365 267 S HA -0.105 4.368 4.470 0.005 0.000 0.225 267 S C 1.989 176.620 174.600 0.052 0.000 1.039 267 S CA 1.554 59.785 58.200 0.052 0.000 1.033 267 S CB -0.954 62.280 63.200 0.057 0.000 0.887 267 S HN 0.679 nan 8.310 nan 0.000 0.447 268 G N 1.271 110.100 108.800 0.048 0.000 2.421 268 G HA2 -0.177 3.786 3.960 0.005 0.000 0.217 268 G HA3 -0.177 3.786 3.960 0.005 0.000 0.217 268 G C 1.457 176.369 174.900 0.020 0.000 1.143 268 G CA 0.695 45.815 45.100 0.033 0.000 0.784 268 G HN 0.631 nan 8.290 nan 0.000 0.541 269 N N 0.946 119.664 118.700 0.029 0.000 2.120 269 N HA -0.147 4.596 4.740 0.005 0.000 0.188 269 N C 2.431 177.967 175.510 0.043 0.000 1.024 269 N CA 1.594 54.662 53.050 0.029 0.000 0.852 269 N CB -0.132 38.371 38.487 0.028 0.000 1.003 269 N HN 0.654 nan 8.380 nan 0.000 0.424 270 Q N 0.176 120.008 119.800 0.054 0.000 2.079 270 Q HA -0.047 4.296 4.340 0.005 0.000 0.200 270 Q C 2.040 178.102 176.000 0.104 0.000 0.974 270 Q CA 1.312 57.159 55.803 0.074 0.000 0.840 270 Q CB -0.271 28.509 28.738 0.069 0.000 0.898 270 Q HN 0.085 nan 8.270 nan 0.000 0.430 271 V N 1.254 121.220 119.914 0.086 0.000 2.358 271 V HA -0.231 3.892 4.120 0.005 0.000 0.246 271 V C 2.550 178.713 176.094 0.116 0.000 1.047 271 V CA 1.823 64.191 62.300 0.114 0.000 1.035 271 V CB -0.532 31.331 31.823 0.066 0.000 0.658 271 V HN 0.518 nan 8.190 nan 0.000 0.452 272 S N -0.645 115.074 115.700 0.032 0.000 2.382 272 S HA -0.258 4.215 4.470 0.005 0.000 0.228 272 S C 2.086 176.720 174.600 0.056 0.000 1.027 272 S CA 1.965 60.169 58.200 0.006 0.000 0.991 272 S CB -0.240 62.945 63.200 -0.026 0.000 0.823 272 S HN 0.723 nan 8.310 nan 0.000 0.469 273 E N -0.978 119.265 120.200 0.071 0.000 2.106 273 E HA -0.199 4.154 4.350 0.005 0.000 0.192 273 E C 1.844 178.492 176.600 0.081 0.000 0.984 273 E CA 1.226 57.664 56.400 0.064 0.000 0.806 273 E CB -0.353 29.384 29.700 0.061 0.000 0.750 273 E HN 0.782 nan 8.360 nan 0.000 0.458 274 Y N 0.885 121.203 120.300 0.030 0.000 2.181 274 Y HA -0.191 4.362 4.550 0.005 0.000 0.288 274 Y C 1.972 177.921 175.900 0.082 0.000 1.146 274 Y CA 1.797 59.914 58.100 0.028 0.000 1.164 274 Y CB -0.056 38.432 38.460 0.046 0.000 0.982 274 Y HN 0.033 nan 8.280 nan 0.000 0.515 275 I N -0.767 119.907 120.570 0.173 0.000 2.226 275 I HA -0.344 3.829 4.170 0.005 0.000 0.245 275 I C 2.379 178.575 176.117 0.132 0.000 1.100 275 I CA 1.626 63.093 61.300 0.279 0.000 1.374 275 I CB -0.453 37.712 38.000 0.275 0.000 1.057 275 I HN 0.167 nan 8.210 nan 0.000 0.413 276 S N 0.861 116.593 115.700 0.053 0.000 2.368 276 S HA -0.107 4.366 4.470 0.005 0.000 0.225 276 S C 1.519 176.094 174.600 -0.042 0.000 1.030 276 S CA 1.130 59.347 58.200 0.028 0.000 0.999 276 S CB -0.302 62.911 63.200 0.022 0.000 0.844 276 S HN 0.462 nan 8.310 nan 0.000 0.459 277 N N 0.517 119.144 118.700 -0.121 0.000 2.461 277 N HA 0.097 4.841 4.740 0.005 0.000 0.188 277 N C 0.758 176.083 175.510 -0.308 0.000 1.134 277 N CA 0.620 53.565 53.050 -0.175 0.000 0.878 277 N CB 0.275 38.672 38.487 -0.151 0.000 0.972 277 N HN 0.366 nan 8.380 nan 0.000 0.456 278 T N -1.429 112.866 114.554 -0.431 0.000 3.125 278 T HA 0.235 4.588 4.350 0.005 0.000 0.252 278 T C 0.941 175.303 174.700 -0.563 0.000 0.981 278 T CA -0.021 61.659 62.100 -0.699 0.000 1.069 278 T CB 0.109 68.134 68.868 -1.405 0.000 1.091 278 T HN 0.051 nan 8.240 nan 0.000 0.460 279 F N 0.643 120.564 119.950 -0.048 0.000 2.678 279 F HA 0.517 5.048 4.527 0.006 0.000 0.305 279 F C -0.078 175.803 175.800 0.134 0.000 1.090 279 F CA -0.399 57.649 58.000 0.081 0.000 1.272 279 F CB 0.561 39.610 39.000 0.083 0.000 1.060 279 F HN 0.008 nan 8.300 nan 0.000 0.576 280 L N -0.012 121.324 121.223 0.190 0.000 2.342 280 L HA 0.382 4.725 4.340 0.005 0.000 0.271 280 L C -0.188 176.734 176.870 0.086 0.000 1.008 280 L CA -0.581 54.353 54.840 0.156 0.000 0.818 280 L CB 1.143 43.277 42.059 0.125 0.000 1.296 280 L HN -0.192 nan 8.230 nan 0.000 0.427 324 S N 1.346 117.080 115.700 0.056 0.000 2.395 324 S HA 0.103 4.576 4.470 0.005 0.000 0.225 324 S C 1.784 176.452 174.600 0.113 0.000 1.027 324 S CA 0.732 59.027 58.200 0.160 0.000 0.965 324 S CB -0.508 62.874 63.200 0.303 0.000 0.812 324 S HN 0.361 nan 8.310 nan 0.000 0.482 325 I N 2.680 123.273 120.570 0.037 0.000 2.916 325 I HA -0.019 4.155 4.170 0.005 0.000 0.267 325 I C 2.147 178.196 176.117 -0.114 0.000 1.263 325 I CA 1.153 62.437 61.300 -0.026 0.000 1.471 325 I CB -0.210 37.779 38.000 -0.019 0.000 1.089 325 I HN 0.624 nan 8.210 nan 0.000 0.468 326 S N -1.360 114.287 115.700 -0.088 0.000 2.554 326 S HA 0.101 4.574 4.470 0.005 0.000 0.227 326 S C 2.094 176.663 174.600 -0.051 0.000 1.050 326 S CA -0.165 57.998 58.200 -0.062 0.000 0.927 326 S CB -0.264 62.939 63.200 0.006 0.000 0.859 326 S HN 0.395 nan 8.310 nan 0.000 0.494 327 R N 0.191 120.573 120.500 -0.197 0.000 2.062 327 R HA 0.211 4.554 4.340 0.005 0.000 0.231 327 R C -0.275 175.705 176.300 -0.535 0.000 1.136 327 R CA 1.362 57.192 56.100 -0.450 0.000 0.948 327 R CB -0.089 29.737 30.300 -0.789 0.000 0.845 327 R HN 0.462 nan 8.270 nan 0.000 0.430 328 F N -2.795 117.163 119.950 0.014 0.000 2.611 328 F HA 0.431 4.961 4.527 0.005 0.000 0.374 328 F C 1.518 177.010 175.800 -0.513 0.000 1.110 328 F CA -0.929 57.052 58.000 -0.032 0.000 1.090 328 F CB 0.638 39.649 39.000 0.019 0.000 1.388 328 F HN -0.091 nan 8.300 nan 0.000 0.501 329 G N -0.466 108.137 108.800 -0.328 0.000 3.026 329 G HA2 0.381 4.344 3.960 0.005 0.000 0.208 329 G HA3 0.381 4.344 3.960 0.005 0.000 0.208 329 G C -0.444 174.349 174.900 -0.178 0.000 1.169 329 G CA 0.510 45.271 45.100 -0.566 0.000 0.788 329 G HN 0.472 nan 8.290 nan 0.000 0.533 330 V N -3.846 116.051 119.914 -0.029 0.000 3.049 330 V HA 0.550 4.673 4.120 0.005 0.000 0.309 330 V C -1.131 175.003 176.094 0.067 0.000 1.148 330 V CA -1.876 60.439 62.300 0.024 0.000 0.990 330 V CB 1.826 33.675 31.823 0.043 0.000 1.039 330 V HN -0.118 nan 8.190 nan 0.000 0.430 331 N N 1.698 120.420 118.700 0.036 0.000 2.458 331 N HA 0.634 5.377 4.740 0.005 0.000 0.270 331 N C -0.459 175.101 175.510 0.083 0.000 1.102 331 N CA 0.445 53.515 53.050 0.034 0.000 0.967 331 N CB 1.392 39.856 38.487 -0.039 0.000 1.078 331 N HN 1.076 nan 8.380 nan 0.000 0.471 332 T N 0.427 115.053 114.554 0.120 0.000 2.942 332 T HA 0.130 4.483 4.350 0.005 0.000 0.327 332 T C -0.365 174.416 174.700 0.135 0.000 1.360 332 T CA -0.609 61.609 62.100 0.196 0.000 1.055 332 T CB 0.712 69.647 68.868 0.111 0.000 1.261 332 T HN 0.528 nan 8.240 nan 0.000 0.485 333 E N 2.814 123.105 120.200 0.151 0.000 2.496 333 E HA 0.172 4.525 4.350 0.005 0.000 0.202 333 E C -0.333 176.290 176.600 0.038 0.000 1.021 333 E CA -0.319 56.133 56.400 0.086 0.000 1.015 333 E CB -0.171 29.576 29.700 0.078 0.000 1.102 333 E HN 0.608 nan 8.360 nan 0.000 0.452 334 N N 1.505 120.211 118.700 0.010 0.000 2.480 334 N HA 0.095 4.838 4.740 0.005 0.000 0.281 334 N C 0.174 175.637 175.510 -0.077 0.000 1.381 334 N CA -0.091 52.912 53.050 -0.079 0.000 0.903 334 N CB 0.672 39.082 38.487 -0.129 0.000 1.274 334 N HN 0.211 nan 8.380 nan 0.000 0.505 335 E N 0.796 121.004 120.200 0.013 0.000 2.209 335 E HA -0.178 4.176 4.350 0.005 0.000 0.196 335 E C 0.602 177.256 176.600 0.089 0.000 0.993 335 E CA 1.081 57.535 56.400 0.090 0.000 0.819 335 E CB 0.206 30.074 29.700 0.281 0.000 0.745 335 E HN 0.296 nan 8.360 nan 0.000 0.477 336 D N -0.337 120.096 120.400 0.055 0.000 2.137 336 D HA -0.073 4.570 4.640 0.005 0.000 0.202 336 D C 1.768 178.023 176.300 -0.076 0.000 0.970 336 D CA 0.949 54.966 54.000 0.029 0.000 0.837 336 D CB -0.201 40.620 40.800 0.034 0.000 0.981 336 D HN 0.247 nan 8.370 nan 0.000 0.475 337 H N 0.186 119.061 119.070 -0.324 0.000 2.389 337 H HA -0.026 4.533 4.556 0.005 0.000 0.299 337 H C 1.853 176.928 175.328 -0.422 0.000 1.081 337 H CA 0.587 56.289 56.048 -0.576 0.000 1.345 337 H CB -0.197 28.765 29.762 -1.333 0.000 1.393 337 H HN 0.019 nan 8.280 nan 0.000 0.520 338 L N 0.340 121.435 121.223 -0.213 0.000 2.093 338 L HA -0.014 4.329 4.340 0.005 0.000 0.208 338 L C 2.294 179.115 176.870 -0.082 0.000 1.085 338 L CA 1.658 56.398 54.840 -0.166 0.000 0.755 338 L CB -0.920 40.852 42.059 -0.479 0.000 0.904 338 L HN 0.246 nan 8.230 nan 0.000 0.435 339 A N -0.956 121.871 122.820 0.012 0.000 1.972 339 A HA -0.218 4.105 4.320 0.005 0.000 0.219 339 A C 2.439 180.078 177.584 0.091 0.000 1.169 339 A CA 1.730 53.880 52.037 0.188 0.000 0.635 339 A CB -0.536 18.613 19.000 0.248 0.000 0.810 339 A HN 0.434 nan 8.150 nan 0.000 0.446 340 K N -0.501 119.906 120.400 0.010 0.000 2.025 340 K HA -0.148 4.175 4.320 0.005 0.000 0.207 340 K C 1.787 178.407 176.600 0.033 0.000 1.049 340 K CA 1.370 57.653 56.287 -0.007 0.000 0.933 340 K CB -0.121 32.325 32.500 -0.090 0.000 0.714 340 K HN 0.335 nan 8.250 nan 0.000 0.438 341 E N 1.054 121.288 120.200 0.056 0.000 2.085 341 E HA -0.159 4.194 4.350 0.005 0.000 0.194 341 E C 1.980 178.630 176.600 0.083 0.000 0.994 341 E CA 0.907 57.361 56.400 0.089 0.000 0.801 341 E CB -0.215 29.569 29.700 0.141 0.000 0.743 341 E HN 0.353 nan 8.360 nan 0.000 0.453 342 L N 0.792 122.074 121.223 0.098 0.000 2.551 342 L HA -0.058 4.286 4.340 0.005 0.000 0.228 342 L C 1.823 178.763 176.870 0.116 0.000 1.153 342 L CA 0.392 55.305 54.840 0.121 0.000 0.851 342 L CB -0.246 41.921 42.059 0.181 0.000 0.959 342 L HN 0.078 nan 8.230 nan 0.000 0.451 343 E N 0.022 120.279 120.200 0.096 0.000 2.338 343 E HA -0.173 4.180 4.350 0.005 0.000 0.197 343 E C 0.752 177.402 176.600 0.084 0.000 1.007 343 E CA 0.617 57.068 56.400 0.083 0.000 0.849 343 E CB 0.105 29.843 29.700 0.062 0.000 0.774 343 E HN 0.435 nan 8.360 nan 0.000 0.506 344 D N 0.201 120.652 120.400 0.085 0.000 2.339 344 D HA -0.031 4.613 4.640 0.005 0.000 0.217 344 D C 1.566 177.932 176.300 0.109 0.000 1.050 344 D CA -0.025 54.027 54.000 0.087 0.000 0.856 344 D CB 0.205 41.047 40.800 0.070 0.000 0.922 344 D HN 0.082 nan 8.370 nan 0.000 0.518 345 L N 1.385 122.683 121.223 0.125 0.000 2.064 345 L HA -0.223 4.120 4.340 0.005 0.000 0.216 345 L C 1.173 178.198 176.870 0.259 0.000 1.077 345 L CA 1.750 56.690 54.840 0.166 0.000 0.766 345 L CB -0.393 41.758 42.059 0.153 0.000 0.890 345 L HN -0.014 nan 8.230 nan 0.000 0.435 346 N N -0.652 118.176 118.700 0.213 0.000 2.336 346 N HA 0.047 4.790 4.740 0.005 0.000 0.189 346 N C -0.146 175.446 175.510 0.136 0.000 1.113 346 N CA 0.287 53.434 53.050 0.161 0.000 0.858 346 N CB 0.129 38.684 38.487 0.113 0.000 0.970 346 N HN 0.453 nan 8.380 nan 0.000 0.471 347 K N -0.373 120.116 120.400 0.147 0.000 2.138 347 K HA 0.129 4.452 4.320 0.005 0.000 0.263 347 K C 0.365 177.089 176.600 0.207 0.000 0.965 347 K CA -0.743 55.644 56.287 0.166 0.000 0.868 347 K CB 1.803 34.379 32.500 0.127 0.000 1.083 347 K HN 0.074 nan 8.250 nan 0.000 0.443 348 W N 2.470 123.785 121.300 0.025 0.000 2.468 348 W HA -0.088 4.576 4.660 0.006 0.000 0.262 348 W C 0.701 177.231 176.519 0.018 0.000 1.241 348 W CA 1.434 58.787 57.345 0.013 0.000 1.232 348 W CB 0.367 29.819 29.460 -0.013 0.000 1.124 348 W HN 0.851 nan 8.180 nan 0.000 0.597 349 G N 0.628 109.503 108.800 0.125 0.000 3.088 349 G HA2 0.032 3.995 3.960 0.005 0.000 0.217 349 G HA3 0.032 3.995 3.960 0.005 0.000 0.217 349 G C 0.311 175.219 174.900 0.014 0.000 1.159 349 G CA -0.536 44.595 45.100 0.052 0.000 0.760 349 G HN 0.101 nan 8.290 nan 0.000 0.550 350 L N 1.210 122.433 121.223 0.001 0.000 2.615 350 L HA 0.066 4.409 4.340 0.005 0.000 0.284 350 L C -0.142 176.718 176.870 -0.017 0.000 1.237 350 L CA -0.265 54.577 54.840 0.004 0.000 0.905 350 L CB 0.494 42.556 42.059 0.005 0.000 1.149 350 L HN 0.017 nan 8.230 nan 0.000 0.499 351 N N 4.864 123.569 118.700 0.008 0.000 2.437 351 N HA 0.045 4.788 4.740 0.005 0.000 0.243 351 N C 0.532 176.016 175.510 -0.043 0.000 1.041 351 N CA -0.217 52.839 53.050 0.011 0.000 0.940 351 N CB 1.097 39.614 38.487 0.051 0.000 1.133 351 N HN 0.736 nan 8.380 nan 0.000 0.506 352 I N 3.986 124.461 120.570 -0.158 0.000 2.928 352 I HA 0.059 4.232 4.170 0.005 0.000 0.266 352 I C 0.983 176.919 176.117 -0.302 0.000 1.234 352 I CA 0.695 61.852 61.300 -0.237 0.000 1.483 352 I CB -0.178 37.656 38.000 -0.278 0.000 1.097 352 I HN 0.413 nan 8.210 nan 0.000 0.455 353 F N 0.543 120.403 119.950 -0.151 0.000 2.163 353 F HA -0.123 4.407 4.527 0.005 0.000 0.297 353 F C 2.314 177.975 175.800 -0.232 0.000 1.094 353 F CA 1.069 58.937 58.000 -0.220 0.000 1.290 353 F CB -1.105 37.727 39.000 -0.280 0.000 1.017 353 F HN 0.117 nan 8.300 nan 0.000 0.483 354 N N 0.429 119.112 118.700 -0.028 0.000 2.188 354 N HA -0.121 4.622 4.740 0.005 0.000 0.184 354 N C 2.157 177.525 175.510 -0.236 0.000 1.018 354 N CA 1.200 54.132 53.050 -0.198 0.000 0.858 354 N CB -0.771 37.687 38.487 -0.049 0.000 0.989 354 N HN 0.101 nan 8.380 nan 0.000 0.426 355 V N 1.873 121.736 119.914 -0.086 0.000 2.282 355 V HA -0.260 3.863 4.120 0.005 0.000 0.249 355 V C 2.495 178.525 176.094 -0.108 0.000 1.057 355 V CA 1.912 64.180 62.300 -0.053 0.000 1.032 355 V CB -1.086 30.716 31.823 -0.035 0.000 0.645 355 V HN 0.301 nan 8.190 nan 0.000 0.447 356 A N 0.582 123.324 122.820 -0.131 0.000 1.883 356 A HA -0.149 4.174 4.320 0.005 0.000 0.217 356 A C 2.467 179.942 177.584 -0.181 0.000 1.186 356 A CA 2.172 54.135 52.037 -0.124 0.000 0.624 356 A CB -1.398 17.544 19.000 -0.097 0.000 0.822 356 A HN 0.545 nan 8.150 nan 0.000 0.444 357 G N -1.509 107.114 108.800 -0.295 0.000 2.476 357 G HA2 -0.230 3.733 3.960 0.005 0.000 0.218 357 G HA3 -0.230 3.733 3.960 0.005 0.000 0.218 357 G C 1.234 175.874 174.900 -0.433 0.000 1.164 357 G CA 1.313 46.149 45.100 -0.441 0.000 0.768 357 G HN 0.577 nan 8.290 nan 0.000 0.560 358 Y N 0.915 121.121 120.300 -0.156 0.000 2.466 358 Y HA 0.249 4.802 4.550 0.005 0.000 0.272 358 Y C 2.196 177.966 175.900 -0.217 0.000 1.169 358 Y CA -0.092 57.888 58.100 -0.199 0.000 1.285 358 Y CB 0.086 38.465 38.460 -0.134 0.000 1.078 358 Y HN 0.272 nan 8.280 nan 0.000 0.523 359 S N -1.945 113.709 115.700 -0.076 0.000 2.663 359 S HA 0.121 4.594 4.470 0.005 0.000 0.243 359 S C -0.151 174.477 174.600 0.047 0.000 1.009 359 S CA -0.338 57.845 58.200 -0.028 0.000 0.988 359 S CB -0.694 62.486 63.200 -0.032 0.000 0.896 359 S HN 0.469 nan 8.310 nan 0.000 0.502 360 H N 2.747 121.797 119.070 -0.034 0.000 2.692 360 H HA -0.130 4.429 4.556 0.005 0.000 0.316 360 H C -0.287 175.018 175.328 -0.038 0.000 1.176 360 H CA 0.906 56.934 56.048 -0.033 0.000 1.142 360 H CB -2.044 27.704 29.762 -0.023 0.000 1.475 360 H HN 0.581 nan 8.280 nan 0.000 0.423 361 N N -0.236 118.458 118.700 -0.010 0.000 2.740 361 N HA -0.198 4.545 4.740 0.005 0.000 0.248 361 N C -0.089 175.417 175.510 -0.008 0.000 1.062 361 N CA 0.951 53.988 53.050 -0.021 0.000 0.704 361 N CB -0.524 37.956 38.487 -0.012 0.000 0.968 361 N HN 0.616 nan 8.380 nan 0.000 0.547 362 R N 0.005 120.501 120.500 -0.006 0.000 3.026 362 R HA 0.164 4.508 4.340 0.005 0.000 0.317 362 R C -1.584 174.702 176.300 -0.024 0.000 1.278 362 R CA -1.132 54.961 56.100 -0.011 0.000 1.407 362 R CB 0.998 31.303 30.300 0.008 0.000 1.368 362 R HN 0.160 nan 8.270 nan 0.000 0.612 363 P HA -0.162 nan 4.420 nan 0.000 0.220 363 P C 1.247 178.516 177.300 -0.051 0.000 1.148 363 P CA 0.681 63.745 63.100 -0.060 0.000 0.803 363 P CB 0.460 32.100 31.700 -0.100 0.000 0.782 364 L N 0.079 121.261 121.223 -0.069 0.000 2.049 364 L HA -0.002 4.341 4.340 0.005 0.000 0.203 364 L C 2.351 179.218 176.870 -0.005 0.000 1.074 364 L CA 2.217 57.016 54.840 -0.069 0.000 0.749 364 L CB -1.693 40.288 42.059 -0.131 0.000 0.907 364 L HN -0.119 nan 8.230 nan 0.000 0.439 365 T N -1.060 113.490 114.554 -0.007 0.000 2.684 365 T HA -0.290 4.063 4.350 0.005 0.000 0.267 365 T C 2.066 176.844 174.700 0.129 0.000 1.036 365 T CA 1.696 63.813 62.100 0.028 0.000 1.148 365 T CB -0.972 67.896 68.868 0.000 0.000 0.863 365 T HN 0.631 nan 8.240 nan 0.000 0.436 366 C N 0.726 120.086 119.300 0.100 0.000 2.436 366 C HA -0.015 4.448 4.460 0.005 0.000 0.277 366 C C 2.538 177.650 174.990 0.203 0.000 1.241 366 C CA 0.345 59.453 59.018 0.151 0.000 1.721 366 C CB -1.345 26.440 27.740 0.075 0.000 2.043 366 C HN 0.505 nan 8.230 nan 0.000 0.472 367 I N 0.758 121.403 120.570 0.125 0.000 2.315 367 I HA -0.129 4.044 4.170 0.005 0.000 0.248 367 I C 2.435 178.653 176.117 0.167 0.000 1.117 367 I CA 1.667 63.034 61.300 0.113 0.000 1.404 367 I CB -0.343 37.681 38.000 0.040 0.000 1.071 367 I HN 0.304 nan 8.210 nan 0.000 0.419 368 M N -1.479 118.249 119.600 0.215 0.000 2.175 368 M HA -0.220 4.263 4.480 0.005 0.000 0.264 368 M C 2.319 178.892 176.300 0.456 0.000 1.063 368 M CA 1.606 57.106 55.300 0.332 0.000 1.119 368 M CB -1.239 31.519 32.600 0.263 0.000 1.377 368 M HN 0.295 nan 8.290 nan 0.000 0.415 369 Y N 1.147 121.648 120.300 0.336 0.000 2.163 369 Y HA -0.156 4.397 4.550 0.005 0.000 0.288 369 Y C 2.445 178.444 175.900 0.164 0.000 1.136 369 Y CA 1.991 60.257 58.100 0.276 0.000 1.147 369 Y CB -0.379 38.236 38.460 0.258 0.000 0.987 369 Y HN 0.212 nan 8.280 nan 0.000 0.509 370 A N 0.350 123.335 122.820 0.275 0.000 1.883 370 A HA -0.223 4.100 4.320 0.005 0.000 0.217 370 A C 2.257 179.842 177.584 0.002 0.000 1.186 370 A CA 2.245 54.364 52.037 0.137 0.000 0.624 370 A CB -1.212 17.887 19.000 0.165 0.000 0.822 370 A HN 0.577 nan 8.150 nan 0.000 0.444 371 I N -2.232 118.340 120.570 0.002 0.000 2.252 371 I HA -0.202 3.971 4.170 0.005 0.000 0.245 371 I C 2.188 178.270 176.117 -0.058 0.000 1.102 371 I CA 1.137 62.338 61.300 -0.165 0.000 1.385 371 I CB -0.307 37.613 38.000 -0.134 0.000 1.064 371 I HN 0.272 nan 8.210 nan 0.000 0.414 372 F N 0.783 120.620 119.950 -0.189 0.000 2.206 372 F HA -0.157 4.374 4.527 0.006 0.000 0.298 372 F C 2.683 178.300 175.800 -0.306 0.000 1.090 372 F CA 1.144 58.982 58.000 -0.270 0.000 1.323 372 F CB -0.458 38.215 39.000 -0.544 0.000 1.028 372 F HN 0.053 nan 8.300 nan 0.000 0.492 373 Q N 0.119 119.798 119.800 -0.202 0.000 1.990 373 Q HA -0.231 4.112 4.340 0.005 0.000 0.200 373 Q C 2.213 178.149 176.000 -0.106 0.000 0.980 373 Q CA 1.705 57.380 55.803 -0.213 0.000 0.832 373 Q CB -0.746 27.839 28.738 -0.254 0.000 0.897 373 Q HN 0.376 nan 8.270 nan 0.000 0.427 374 E N 1.246 121.405 120.200 -0.068 0.000 2.086 374 E HA -0.207 4.147 4.350 0.005 0.000 0.200 374 E C 1.569 178.167 176.600 -0.003 0.000 1.012 374 E CA 1.668 58.062 56.400 -0.011 0.000 0.812 374 E CB -0.057 29.653 29.700 0.016 0.000 0.743 374 E HN 0.188 nan 8.360 nan 0.000 0.453 375 R N -0.378 120.101 120.500 -0.036 0.000 2.317 375 R HA 0.074 4.417 4.340 0.005 0.000 0.208 375 R C 0.047 176.302 176.300 -0.075 0.000 0.914 375 R CA 0.671 56.752 56.100 -0.032 0.000 1.060 375 R CB 0.127 30.402 30.300 -0.041 0.000 1.015 375 R HN 0.186 nan 8.270 nan 0.000 0.498 376 D N -0.291 120.053 120.400 -0.093 0.000 2.835 376 D HA -0.162 4.481 4.640 0.005 0.000 0.230 376 D C 0.323 176.557 176.300 -0.109 0.000 1.130 376 D CA 0.370 54.313 54.000 -0.095 0.000 0.738 376 D CB -1.071 39.683 40.800 -0.077 0.000 1.090 376 D HN 0.219 nan 8.370 nan 0.000 0.433 377 L N -0.445 120.702 121.223 -0.127 0.000 2.209 377 L HA 0.042 4.385 4.340 0.005 0.000 0.207 377 L C 2.489 179.419 176.870 0.099 0.000 1.094 377 L CA 0.407 55.204 54.840 -0.071 0.000 0.790 377 L CB -0.217 41.593 42.059 -0.415 0.000 0.932 377 L HN 0.254 nan 8.230 nan 0.000 0.447 378 L N -0.245 121.012 121.223 0.056 0.000 2.017 378 L HA -0.234 4.109 4.340 0.005 0.000 0.208 378 L C 2.573 179.457 176.870 0.024 0.000 1.073 378 L CA 1.480 56.345 54.840 0.042 0.000 0.745 378 L CB -0.459 41.546 42.059 -0.090 0.000 0.894 378 L HN 0.154 nan 8.230 nan 0.000 0.432 379 K N -0.391 119.989 120.400 -0.033 0.000 2.002 379 K HA -0.134 4.189 4.320 0.005 0.000 0.209 379 K C 2.088 178.634 176.600 -0.089 0.000 1.048 379 K CA 2.016 58.273 56.287 -0.050 0.000 0.930 379 K CB -0.400 32.061 32.500 -0.064 0.000 0.714 379 K HN 0.241 nan 8.250 nan 0.000 0.438 380 T N 0.403 114.850 114.554 -0.178 0.000 2.699 380 T HA -0.145 4.208 4.350 0.005 0.000 0.268 380 T C 1.081 175.494 174.700 -0.479 0.000 1.036 380 T CA 1.388 63.251 62.100 -0.396 0.000 1.147 380 T CB -0.223 68.261 68.868 -0.641 0.000 0.862 380 T HN 0.077 nan 8.240 nan 0.000 0.446 381 F N 0.984 120.952 119.950 0.030 0.000 2.641 381 F HA 0.401 4.932 4.527 0.006 0.000 0.302 381 F C 0.665 176.500 175.800 0.057 0.000 1.098 381 F CA -0.833 57.204 58.000 0.061 0.000 1.318 381 F CB -0.339 38.727 39.000 0.111 0.000 1.035 381 F HN -0.100 nan 8.300 nan 0.000 0.551 382 R N 1.060 121.636 120.500 0.128 0.000 3.188 382 R HA -0.198 4.145 4.340 0.005 0.000 0.247 382 R C -0.779 175.586 176.300 0.110 0.000 0.918 382 R CA 0.416 56.570 56.100 0.090 0.000 0.629 382 R CB -2.574 27.770 30.300 0.074 0.000 1.087 382 R HN 0.334 nan 8.270 nan 0.000 0.462 383 I N 1.026 121.665 120.570 0.115 0.000 2.339 383 I HA 0.125 4.298 4.170 0.005 0.000 0.290 383 I C 1.101 177.263 176.117 0.075 0.000 0.994 383 I CA -0.632 60.730 61.300 0.102 0.000 1.191 383 I CB 1.848 39.926 38.000 0.131 0.000 1.343 383 I HN 0.239 nan 8.210 nan 0.000 0.458 384 S N 3.444 119.188 115.700 0.074 0.000 2.576 384 S HA 0.147 4.620 4.470 0.005 0.000 0.276 384 S C 1.060 175.735 174.600 0.124 0.000 1.339 384 S CA -0.629 57.614 58.200 0.071 0.000 1.039 384 S CB 1.508 64.734 63.200 0.044 0.000 0.902 384 S HN 0.633 nan 8.310 nan 0.000 0.516 385 S N 1.879 117.659 115.700 0.134 0.000 2.400 385 S HA -0.161 4.313 4.470 0.005 0.000 0.232 385 S C 1.307 176.046 174.600 0.232 0.000 1.025 385 S CA 1.785 60.128 58.200 0.238 0.000 0.993 385 S CB -0.654 62.692 63.200 0.243 0.000 0.808 385 S HN 0.907 nan 8.310 nan 0.000 0.478 386 D N 0.607 121.086 120.400 0.132 0.000 2.084 386 D HA -0.081 4.562 4.640 0.005 0.000 0.194 386 D C 2.051 178.413 176.300 0.103 0.000 0.990 386 D CA 1.592 55.644 54.000 0.087 0.000 0.826 386 D CB -0.094 40.718 40.800 0.020 0.000 0.971 386 D HN 0.288 nan 8.370 nan 0.000 0.453 387 T N -0.411 114.205 114.554 0.104 0.000 2.777 387 T HA -0.140 4.213 4.350 0.005 0.000 0.266 387 T C 1.609 176.383 174.700 0.123 0.000 1.040 387 T CA 0.622 62.782 62.100 0.101 0.000 1.141 387 T CB -0.455 68.455 68.868 0.069 0.000 0.868 387 T HN 0.134 nan 8.240 nan 0.000 0.444 388 F N 1.475 121.435 119.950 0.016 0.000 2.102 388 F HA -0.018 4.514 4.527 0.007 0.000 0.298 388 F C 1.949 177.789 175.800 0.067 0.000 1.105 388 F CA 0.988 58.987 58.000 -0.001 0.000 1.239 388 F CB -0.387 38.600 39.000 -0.021 0.000 0.991 388 F HN 0.074 nan 8.300 nan 0.000 0.474 389 I N -0.859 119.799 120.570 0.148 0.000 2.286 389 I HA -0.274 3.899 4.170 0.005 0.000 0.245 389 I C 2.211 178.314 176.117 -0.023 0.000 1.104 389 I CA 1.562 62.887 61.300 0.042 0.000 1.397 389 I CB -0.803 37.243 38.000 0.077 0.000 1.072 389 I HN 0.078 nan 8.210 nan 0.000 0.417 390 T N -0.050 114.521 114.554 0.027 0.000 2.720 390 T HA -0.267 4.086 4.350 0.005 0.000 0.268 390 T C 1.796 176.496 174.700 -0.001 0.000 1.037 390 T CA 1.692 63.811 62.100 0.032 0.000 1.144 390 T CB -0.474 68.450 68.868 0.093 0.000 0.864 390 T HN 0.354 nan 8.240 nan 0.000 0.444 391 Y N 1.316 121.539 120.300 -0.129 0.000 2.145 391 Y HA -0.104 4.449 4.550 0.005 0.000 0.286 391 Y C 2.268 178.042 175.900 -0.211 0.000 1.145 391 Y CA 1.224 59.222 58.100 -0.171 0.000 1.148 391 Y CB -0.265 38.054 38.460 -0.234 0.000 0.981 391 Y HN 0.024 nan 8.280 nan 0.000 0.507 392 M N -0.493 118.950 119.600 -0.262 0.000 2.296 392 M HA -0.195 4.288 4.480 0.005 0.000 0.265 392 M C 2.027 178.201 176.300 -0.210 0.000 1.064 392 M CA 1.495 56.610 55.300 -0.309 0.000 1.109 392 M CB -0.925 31.446 32.600 -0.382 0.000 1.396 392 M HN 0.471 nan 8.290 nan 0.000 0.430 393 M N -1.164 118.345 119.600 -0.151 0.000 2.236 393 M HA -0.104 4.379 4.480 0.005 0.000 0.266 393 M C 1.958 178.213 176.300 -0.075 0.000 1.070 393 M CA 1.296 56.546 55.300 -0.085 0.000 1.137 393 M CB -0.489 32.082 32.600 -0.048 0.000 1.378 393 M HN 0.182 nan 8.290 nan 0.000 0.426 394 T N 1.269 115.750 114.554 -0.121 0.000 2.777 394 T HA -0.119 4.235 4.350 0.005 0.000 0.266 394 T C 1.688 176.358 174.700 -0.048 0.000 1.040 394 T CA 1.060 63.120 62.100 -0.065 0.000 1.141 394 T CB -0.247 68.539 68.868 -0.137 0.000 0.868 394 T HN 0.207 nan 8.240 nan 0.000 0.444 395 L N 1.466 122.501 121.223 -0.313 0.000 1.994 395 L HA -0.022 4.321 4.340 0.005 0.000 0.208 395 L C 2.447 179.352 176.870 0.059 0.000 1.071 395 L CA 2.000 56.692 54.840 -0.247 0.000 0.745 395 L CB -0.761 41.037 42.059 -0.435 0.000 0.892 395 L HN 0.238 nan 8.230 nan 0.000 0.431 396 E N -0.664 119.559 120.200 0.038 0.000 2.097 396 E HA -0.286 4.067 4.350 0.005 0.000 0.196 396 E C 1.768 178.458 176.600 0.151 0.000 1.000 396 E CA 1.779 58.247 56.400 0.113 0.000 0.804 396 E CB -0.112 29.592 29.700 0.007 0.000 0.740 396 E HN 0.539 nan 8.360 nan 0.000 0.454 397 D N -0.833 119.617 120.400 0.084 0.000 2.221 397 D HA -0.137 4.507 4.640 0.005 0.000 0.204 397 D C 1.217 177.501 176.300 -0.027 0.000 0.982 397 D CA 1.087 55.101 54.000 0.022 0.000 0.857 397 D CB -0.154 40.629 40.800 -0.029 0.000 0.934 397 D HN 0.389 nan 8.370 nan 0.000 0.475 398 H N -1.913 117.173 119.070 0.027 0.000 2.539 398 H HA 0.133 4.689 4.556 0.001 0.000 0.267 398 H C -0.217 175.116 175.328 0.009 0.000 0.982 398 H CA -0.006 56.053 56.048 0.019 0.000 1.146 398 H CB -0.087 29.630 29.762 -0.074 0.000 1.382 398 H HN 0.147 nan 8.280 nan 0.000 0.577 399 Y N 0.881 121.260 120.300 0.132 0.000 2.346 399 Y HA 0.090 4.645 4.550 0.008 0.000 0.330 399 Y C 0.565 176.594 175.900 0.215 0.000 1.178 399 Y CA -0.086 58.069 58.100 0.091 0.000 1.331 399 Y CB 0.446 38.916 38.460 0.016 0.000 1.253 399 Y HN 0.260 nan 8.280 nan 0.000 0.529 400 H N 0.875 120.059 119.070 0.191 0.000 2.517 400 H HA 0.164 4.723 4.556 0.005 0.000 0.317 400 H C 0.351 175.744 175.328 0.107 0.000 1.080 400 H CA -0.502 55.616 56.048 0.117 0.000 1.301 400 H CB 1.172 30.998 29.762 0.107 0.000 1.425 400 H HN 0.715 nan 8.280 nan 0.000 0.471 401 S N 1.521 117.332 115.700 0.184 0.000 2.496 401 S HA -0.137 4.336 4.470 0.005 0.000 0.224 401 S C 1.346 176.001 174.600 0.092 0.000 0.996 401 S CA 0.509 58.773 58.200 0.108 0.000 0.927 401 S CB 0.030 63.266 63.200 0.060 0.000 0.774 401 S HN 0.751 nan 8.310 nan 0.000 0.524 402 D N 1.226 121.691 120.400 0.108 0.000 2.363 402 D HA 0.012 4.655 4.640 0.005 0.000 0.226 402 D C 0.224 176.590 176.300 0.110 0.000 1.020 402 D CA 0.128 54.181 54.000 0.088 0.000 0.892 402 D CB -0.158 40.684 40.800 0.070 0.000 0.900 402 D HN 0.164 nan 8.370 nan 0.000 0.531 403 V N 1.261 121.260 119.914 0.143 0.000 2.407 403 V HA 0.391 4.515 4.120 0.005 0.000 0.278 403 V C 1.411 177.562 176.094 0.095 0.000 1.037 403 V CA -0.264 62.115 62.300 0.132 0.000 0.900 403 V CB 1.250 33.169 31.823 0.160 0.000 0.983 403 V HN 0.192 nan 8.190 nan 0.000 0.459 404 A N 4.229 127.097 122.820 0.080 0.000 1.972 404 A HA -0.157 4.166 4.320 0.005 0.000 0.219 404 A C 1.687 179.329 177.584 0.096 0.000 1.169 404 A CA 1.917 53.992 52.037 0.064 0.000 0.635 404 A CB -0.220 18.801 19.000 0.036 0.000 0.810 404 A HN 0.948 nan 8.150 nan 0.000 0.446 405 Y N -1.728 118.515 120.300 -0.094 0.000 2.769 405 Y HA 0.235 4.788 4.550 0.005 0.000 0.266 405 Y C 0.710 176.424 175.900 -0.309 0.000 1.091 405 Y CA 0.143 58.124 58.100 -0.199 0.000 1.272 405 Y CB 0.389 38.597 38.460 -0.420 0.000 1.469 405 Y HN 0.330 nan 8.280 nan 0.000 0.475 406 H N 2.177 121.200 119.070 -0.078 0.000 2.966 406 H HA 0.210 4.769 4.556 0.006 0.000 0.217 406 H C -0.824 174.493 175.328 -0.017 0.000 1.906 406 H CA -0.073 55.842 56.048 -0.222 0.000 1.351 406 H CB -0.926 28.453 29.762 -0.637 0.000 1.722 406 H HN 0.389 nan 8.280 nan 0.000 0.562 407 N N -2.063 116.664 118.700 0.045 0.000 2.701 407 N HA 0.114 4.857 4.740 0.005 0.000 0.290 407 N C 0.975 176.351 175.510 -0.223 0.000 1.338 407 N CA -0.420 52.686 53.050 0.094 0.000 0.799 407 N CB 0.663 39.196 38.487 0.076 0.000 1.491 407 N HN 0.016 nan 8.380 nan 0.000 0.540 408 S N -0.879 114.618 115.700 -0.338 0.000 2.420 408 S HA -0.177 4.296 4.470 0.005 0.000 0.237 408 S C 1.544 175.911 174.600 -0.390 0.000 1.023 408 S CA 0.644 58.461 58.200 -0.638 0.000 0.991 408 S CB -0.480 62.533 63.200 -0.310 0.000 0.792 408 S HN 0.448 nan 8.310 nan 0.000 0.488 409 L N 2.162 123.265 121.223 -0.200 0.000 1.994 409 L HA -0.053 4.290 4.340 0.005 0.000 0.208 409 L C 2.534 179.360 176.870 -0.074 0.000 1.071 409 L CA 2.269 57.041 54.840 -0.114 0.000 0.745 409 L CB -1.633 40.403 42.059 -0.037 0.000 0.892 409 L HN 0.553 nan 8.230 nan 0.000 0.431 410 H N -0.645 118.297 119.070 -0.213 0.000 2.387 410 H HA -0.093 4.466 4.556 0.005 0.000 0.299 410 H C 2.000 177.138 175.328 -0.316 0.000 1.090 410 H CA 1.805 57.590 56.048 -0.438 0.000 1.332 410 H CB 0.043 29.396 29.762 -0.680 0.000 1.386 410 H HN 0.343 nan 8.280 nan 0.000 0.516 411 A N 0.837 123.402 122.820 -0.425 0.000 1.902 411 A HA -0.073 4.250 4.320 0.005 0.000 0.217 411 A C 2.627 180.037 177.584 -0.290 0.000 1.181 411 A CA 1.775 53.577 52.037 -0.392 0.000 0.623 411 A CB -1.356 17.230 19.000 -0.689 0.000 0.818 411 A HN 0.640 nan 8.150 nan 0.000 0.443 412 A N -0.134 122.520 122.820 -0.277 0.000 1.898 412 A HA -0.149 4.174 4.320 0.005 0.000 0.216 412 A C 1.852 179.327 177.584 -0.181 0.000 1.181 412 A CA 2.081 54.008 52.037 -0.182 0.000 0.620 412 A CB -0.636 18.268 19.000 -0.159 0.000 0.819 412 A HN 0.543 nan 8.150 nan 0.000 0.442 413 D N -0.293 119.962 120.400 -0.243 0.000 2.097 413 D HA -0.127 4.517 4.640 0.005 0.000 0.195 413 D C 1.770 177.877 176.300 -0.322 0.000 0.989 413 D CA 1.716 55.549 54.000 -0.278 0.000 0.827 413 D CB -0.146 40.445 40.800 -0.349 0.000 0.966 413 D HN 0.143 nan 8.370 nan 0.000 0.456 414 V N 0.636 120.312 119.914 -0.397 0.000 2.427 414 V HA -0.135 3.988 4.120 0.005 0.000 0.248 414 V C 2.561 178.539 176.094 -0.194 0.000 1.051 414 V CA 1.631 63.721 62.300 -0.350 0.000 1.048 414 V CB -0.852 30.685 31.823 -0.476 0.000 0.666 414 V HN 0.340 nan 8.190 nan 0.000 0.456 415 A N -0.829 121.913 122.820 -0.131 0.000 1.898 415 A HA -0.244 4.080 4.320 0.005 0.000 0.216 415 A C 2.265 179.864 177.584 0.025 0.000 1.181 415 A CA 1.745 53.769 52.037 -0.021 0.000 0.620 415 A CB -0.507 18.501 19.000 0.014 0.000 0.819 415 A HN 0.489 nan 8.150 nan 0.000 0.442 416 Q N 0.103 119.893 119.800 -0.016 0.000 2.119 416 Q HA -0.114 4.229 4.340 0.005 0.000 0.201 416 Q C 2.113 178.146 176.000 0.055 0.000 0.972 416 Q CA 1.812 57.640 55.803 0.043 0.000 0.847 416 Q CB -0.145 28.584 28.738 -0.015 0.000 0.903 416 Q HN 0.594 nan 8.270 nan 0.000 0.433 417 S N -0.086 115.565 115.700 -0.082 0.000 2.387 417 S HA -0.070 4.403 4.470 0.005 0.000 0.226 417 S C 1.928 176.604 174.600 0.127 0.000 1.026 417 S CA 1.416 59.552 58.200 -0.107 0.000 0.972 417 S CB -0.226 62.775 63.200 -0.332 0.000 0.814 417 S HN 0.453 nan 8.310 nan 0.000 0.477 418 T N 0.851 115.444 114.554 0.065 0.000 2.788 418 T HA -0.157 4.196 4.350 0.005 0.000 0.268 418 T C 1.710 176.502 174.700 0.154 0.000 1.044 418 T CA 1.764 63.915 62.100 0.085 0.000 1.139 418 T CB -0.467 68.421 68.868 0.033 0.000 0.867 418 T HN 0.587 nan 8.240 nan 0.000 0.454 419 H N 1.003 120.121 119.070 0.082 0.000 2.387 419 H HA -0.023 4.536 4.556 0.005 0.000 0.299 419 H C 1.938 177.348 175.328 0.137 0.000 1.099 419 H CA 1.385 57.491 56.048 0.097 0.000 1.315 419 H CB -0.558 29.255 29.762 0.085 0.000 1.380 419 H HN 0.154 nan 8.280 nan 0.000 0.513 420 V N 0.453 120.404 119.914 0.061 0.000 2.323 420 V HA -0.195 3.928 4.120 0.005 0.000 0.244 420 V C 2.761 178.940 176.094 0.141 0.000 1.041 420 V CA 1.642 63.986 62.300 0.074 0.000 1.025 420 V CB -0.674 31.359 31.823 0.349 0.000 0.656 420 V HN 0.389 nan 8.190 nan 0.000 0.451 421 L N -0.555 120.815 121.223 0.245 0.000 2.043 421 L HA -0.225 4.118 4.340 0.005 0.000 0.212 421 L C 2.369 179.374 176.870 0.225 0.000 1.075 421 L CA 1.570 56.552 54.840 0.236 0.000 0.752 421 L CB -0.458 41.707 42.059 0.177 0.000 0.891 421 L HN 0.316 nan 8.230 nan 0.000 0.432 422 L N -1.246 120.076 121.223 0.165 0.000 2.353 422 L HA -0.166 4.177 4.340 0.005 0.000 0.220 422 L C 2.113 179.069 176.870 0.144 0.000 1.133 422 L CA 0.647 55.596 54.840 0.181 0.000 0.798 422 L CB -0.229 41.914 42.059 0.140 0.000 0.922 422 L HN 0.157 nan 8.230 nan 0.000 0.445 423 S N -1.541 114.201 115.700 0.070 0.000 2.575 423 S HA -0.022 4.451 4.470 0.005 0.000 0.215 423 S C 0.932 175.569 174.600 0.061 0.000 0.966 423 S CA -0.028 58.196 58.200 0.040 0.000 0.911 423 S CB -0.150 63.030 63.200 -0.033 0.000 0.780 423 S HN 0.392 nan 8.310 nan 0.000 0.514 424 T N 3.509 118.128 114.554 0.109 0.000 2.866 424 T HA 0.040 4.393 4.350 0.005 0.000 0.293 424 T C -1.747 172.977 174.700 0.041 0.000 1.005 424 T CA -1.087 61.070 62.100 0.095 0.000 1.162 424 T CB 0.608 69.579 68.868 0.173 0.000 0.968 424 T HN 0.029 nan 8.240 nan 0.000 0.530 425 P HA -0.052 nan 4.420 nan 0.000 0.217 425 P C 1.191 178.466 177.300 -0.042 0.000 1.148 425 P CA 1.225 64.316 63.100 -0.016 0.000 0.828 425 P CB -0.035 31.652 31.700 -0.022 0.000 0.783 426 A N -1.686 121.096 122.820 -0.062 0.000 2.119 426 A HA -0.046 4.277 4.320 0.005 0.000 0.217 426 A C 1.909 179.422 177.584 -0.119 0.000 1.153 426 A CA 1.196 53.172 52.037 -0.102 0.000 0.692 426 A CB -1.092 17.822 19.000 -0.144 0.000 0.799 426 A HN 0.191 nan 8.150 nan 0.000 0.458 427 L N -2.246 118.930 121.223 -0.079 0.000 2.717 427 L HA 0.088 4.432 4.340 0.005 0.000 0.239 427 L C 1.879 178.698 176.870 -0.084 0.000 1.086 427 L CA 0.430 55.201 54.840 -0.113 0.000 0.897 427 L CB -0.173 41.921 42.059 0.060 0.000 1.214 427 L HN 0.297 nan 8.230 nan 0.000 0.508 428 D N 1.720 122.116 120.400 -0.007 0.000 2.172 428 D HA -0.251 4.392 4.640 0.005 0.000 0.196 428 D C 1.804 178.099 176.300 -0.008 0.000 0.999 428 D CA 1.783 55.797 54.000 0.023 0.000 0.856 428 D CB 0.507 41.318 40.800 0.018 0.000 0.934 428 D HN 0.367 nan 8.370 nan 0.000 0.453 429 A N -0.175 122.610 122.820 -0.058 0.000 2.132 429 A HA 0.071 4.394 4.320 0.005 0.000 0.213 429 A C 2.426 179.945 177.584 -0.109 0.000 1.154 429 A CA 0.240 52.239 52.037 -0.063 0.000 0.753 429 A CB 0.017 18.979 19.000 -0.063 0.000 0.826 429 A HN 0.192 nan 8.150 nan 0.000 0.469 430 V N -0.644 119.132 119.914 -0.229 0.000 2.323 430 V HA -0.061 4.062 4.120 0.005 0.000 0.244 430 V C 0.727 176.610 176.094 -0.352 0.000 1.041 430 V CA 0.980 63.039 62.300 -0.402 0.000 1.025 430 V CB -0.709 30.658 31.823 -0.760 0.000 0.656 430 V HN 0.455 nan 8.190 nan 0.000 0.451 431 F N 1.042 121.006 119.950 0.023 0.000 2.394 431 F HA 0.424 4.954 4.527 0.006 0.000 0.340 431 F C 1.084 176.909 175.800 0.042 0.000 1.105 431 F CA -1.054 56.967 58.000 0.035 0.000 1.124 431 F CB 0.409 39.436 39.000 0.045 0.000 1.145 431 F HN 0.022 nan 8.300 nan 0.000 0.505 432 T N -1.759 112.951 114.554 0.260 0.000 2.766 432 T HA 0.077 4.430 4.350 0.005 0.000 0.295 432 T C 0.885 175.700 174.700 0.191 0.000 1.024 432 T CA -0.692 61.513 62.100 0.176 0.000 1.018 432 T CB 0.749 69.712 68.868 0.158 0.000 1.002 432 T HN 0.543 nan 8.240 nan 0.000 0.532 433 D N -0.165 120.342 120.400 0.179 0.000 2.178 433 D HA -0.069 4.574 4.640 0.005 0.000 0.202 433 D C 1.949 178.459 176.300 0.350 0.000 0.974 433 D CA 0.631 54.774 54.000 0.238 0.000 0.841 433 D CB -0.113 40.783 40.800 0.160 0.000 0.953 433 D HN 0.333 nan 8.370 nan 0.000 0.478 434 L N 1.601 123.032 121.223 0.346 0.000 2.017 434 L HA -0.169 4.174 4.340 0.005 0.000 0.208 434 L C 2.035 178.928 176.870 0.039 0.000 1.073 434 L CA 1.737 56.660 54.840 0.137 0.000 0.745 434 L CB -0.428 41.697 42.059 0.110 0.000 0.894 434 L HN -0.051 nan 8.230 nan 0.000 0.432 435 E N -0.706 119.545 120.200 0.085 0.000 2.072 435 E HA -0.216 4.137 4.350 0.005 0.000 0.191 435 E C 2.287 178.875 176.600 -0.020 0.000 0.985 435 E CA 1.484 57.898 56.400 0.023 0.000 0.801 435 E CB -0.186 29.547 29.700 0.055 0.000 0.750 435 E HN 0.519 nan 8.360 nan 0.000 0.452 436 I N 0.790 121.390 120.570 0.051 0.000 2.179 436 I HA -0.264 3.909 4.170 0.005 0.000 0.242 436 I C 2.462 178.598 176.117 0.032 0.000 1.088 436 I CA 0.612 61.937 61.300 0.042 0.000 1.357 436 I CB -0.165 37.887 38.000 0.088 0.000 1.051 436 I HN 0.150 nan 8.210 nan 0.000 0.409 437 L N 1.202 122.445 121.223 0.033 0.000 2.012 437 L HA -0.186 4.157 4.340 0.005 0.000 0.210 437 L C 2.569 179.510 176.870 0.118 0.000 1.073 437 L CA 2.216 57.071 54.840 0.025 0.000 0.748 437 L CB -0.789 41.195 42.059 -0.125 0.000 0.891 437 L HN 0.194 nan 8.230 nan 0.000 0.431 438 A N -0.323 122.520 122.820 0.037 0.000 1.883 438 A HA -0.156 4.167 4.320 0.005 0.000 0.217 438 A C 2.482 180.159 177.584 0.154 0.000 1.186 438 A CA 2.192 54.280 52.037 0.085 0.000 0.624 438 A CB -1.367 17.644 19.000 0.018 0.000 0.822 438 A HN 0.620 nan 8.150 nan 0.000 0.444 439 A N -0.257 122.601 122.820 0.065 0.000 1.883 439 A HA -0.119 4.204 4.320 0.005 0.000 0.217 439 A C 2.151 179.800 177.584 0.108 0.000 1.186 439 A CA 1.723 53.784 52.037 0.040 0.000 0.624 439 A CB -0.610 18.360 19.000 -0.049 0.000 0.822 439 A HN 0.519 nan 8.150 nan 0.000 0.444 440 I N -2.336 118.332 120.570 0.164 0.000 2.406 440 I HA -0.131 4.042 4.170 0.005 0.000 0.249 440 I C 2.306 178.604 176.117 0.302 0.000 1.122 440 I CA 1.053 62.483 61.300 0.216 0.000 1.431 440 I CB -0.284 37.855 38.000 0.232 0.000 1.087 440 I HN 0.416 nan 8.210 nan 0.000 0.424 441 F N 2.086 122.178 119.950 0.235 0.000 2.102 441 F HA -0.245 4.284 4.527 0.004 0.000 0.298 441 F C 2.523 178.413 175.800 0.151 0.000 1.105 441 F CA 1.389 59.526 58.000 0.230 0.000 1.239 441 F CB -0.437 38.724 39.000 0.270 0.000 0.991 441 F HN 0.015 nan 8.300 nan 0.000 0.474 442 A N 0.710 123.645 122.820 0.191 0.000 1.884 442 A HA -0.253 4.070 4.320 0.005 0.000 0.219 442 A C 2.471 180.077 177.584 0.036 0.000 1.197 442 A CA 2.660 54.748 52.037 0.085 0.000 0.637 442 A CB -1.752 17.324 19.000 0.126 0.000 0.827 442 A HN 0.577 nan 8.150 nan 0.000 0.450 443 A N -0.398 122.447 122.820 0.042 0.000 1.865 443 A HA 0.085 4.408 4.320 0.005 0.000 0.217 443 A C 2.586 180.233 177.584 0.106 0.000 1.191 443 A CA 2.686 54.735 52.037 0.020 0.000 0.623 443 A CB -1.286 17.707 19.000 -0.012 0.000 0.826 443 A HN 1.319 nan 8.150 nan 0.000 0.444 444 A N 0.431 123.266 122.820 0.024 0.000 1.903 444 A HA -0.176 4.147 4.320 0.005 0.000 0.219 444 A C 2.104 179.689 177.584 0.002 0.000 1.191 444 A CA 1.990 54.019 52.037 -0.015 0.000 0.638 444 A CB -0.826 18.148 19.000 -0.043 0.000 0.823 444 A HN 1.182 nan 8.150 nan 0.000 0.451 445 I N -3.368 117.116 120.570 -0.143 0.000 3.728 445 I HA 0.022 4.195 4.170 0.005 0.000 0.307 445 I C 2.015 178.092 176.117 -0.068 0.000 1.276 445 I CA 0.914 62.121 61.300 -0.156 0.000 1.285 445 I CB -0.579 37.169 38.000 -0.419 0.000 1.038 445 I HN 0.532 nan 8.210 nan 0.000 0.445 446 H N 0.960 120.004 119.070 -0.043 0.000 2.492 446 H HA -0.166 4.394 4.556 0.006 0.000 0.296 446 H C 0.146 175.372 175.328 -0.169 0.000 1.095 446 H CA 1.750 57.786 56.048 -0.019 0.000 1.281 446 H CB -0.261 29.517 29.762 0.026 0.000 1.374 446 H HN 0.435 nan 8.280 nan 0.000 0.545 447 D N 1.138 121.088 120.400 -0.749 0.000 2.599 447 D HA 0.126 4.769 4.640 0.005 0.000 0.249 447 D C -0.032 175.758 176.300 -0.849 0.000 1.313 447 D CA -0.295 53.082 54.000 -1.039 0.000 0.815 447 D CB 0.867 41.450 40.800 -0.362 0.000 1.077 447 D HN 0.112 nan 8.370 nan 0.000 0.492 448 V N 1.542 120.978 119.914 -0.796 0.000 2.788 448 V HA -0.070 4.054 4.120 0.005 0.000 0.307 448 V C 0.824 176.673 176.094 -0.409 0.000 1.069 448 V CA 0.939 62.594 62.300 -1.075 0.000 1.173 448 V CB 0.716 32.143 31.823 -0.661 0.000 0.925 448 V HN 0.373 nan 8.190 nan 0.000 0.492 449 D N 2.842 122.982 120.400 -0.434 0.000 2.945 449 D HA -0.223 4.420 4.640 0.005 0.000 0.225 449 D C 0.123 176.362 176.300 -0.102 0.000 1.158 449 D CA 1.288 55.202 54.000 -0.143 0.000 0.805 449 D CB -1.489 39.357 40.800 0.077 0.000 1.098 449 D HN 0.883 nan 8.370 nan 0.000 0.426 450 H N -0.100 118.843 119.070 -0.212 0.000 2.929 450 H HA 0.172 4.731 4.556 0.006 0.000 0.317 450 H C -1.533 173.671 175.328 -0.207 0.000 1.031 450 H CA -0.577 55.450 56.048 -0.034 0.000 1.466 450 H CB 1.295 31.062 29.762 0.008 0.000 1.482 450 H HN 0.114 nan 8.280 nan 0.000 0.561 451 P HA 0.111 nan 4.420 nan 0.000 0.245 451 P C 0.551 178.014 177.300 0.272 0.000 1.203 451 P CA 1.147 64.380 63.100 0.223 0.000 0.792 451 P CB 0.653 32.441 31.700 0.147 0.000 0.997 452 G N -0.245 108.827 108.800 0.453 0.000 2.131 452 G HA2 -0.110 3.853 3.960 0.005 0.000 0.223 452 G HA3 -0.110 3.853 3.960 0.005 0.000 0.223 452 G C -0.055 174.942 174.900 0.161 0.000 0.990 452 G CA -0.007 45.241 45.100 0.247 0.000 0.671 452 G HN 0.550 nan 8.290 nan 0.000 0.521 453 V N -1.980 118.022 119.914 0.146 0.000 2.962 453 V HA 0.948 5.071 4.120 0.005 0.000 0.313 453 V C 0.527 176.653 176.094 0.053 0.000 1.099 453 V CA -0.195 62.074 62.300 -0.050 0.000 0.971 453 V CB 1.570 33.150 31.823 -0.405 0.000 1.028 453 V HN 1.495 nan 8.190 nan 0.000 0.430 454 S N 2.032 117.748 115.700 0.027 0.000 2.593 454 S HA 0.215 4.688 4.470 0.005 0.000 0.269 454 S C 0.866 175.488 174.600 0.038 0.000 1.334 454 S CA 0.022 58.235 58.200 0.022 0.000 1.015 454 S CB 0.484 63.665 63.200 -0.031 0.000 0.912 454 S HN 0.834 nan 8.310 nan 0.000 0.541 455 N N 1.166 119.857 118.700 -0.016 0.000 2.132 455 N HA -0.193 4.551 4.740 0.005 0.000 0.191 455 N C 1.666 177.180 175.510 0.008 0.000 1.015 455 N CA 1.788 54.825 53.050 -0.020 0.000 0.864 455 N CB -0.662 37.798 38.487 -0.044 0.000 1.006 455 N HN 0.803 nan 8.380 nan 0.000 0.430 456 Q N -0.118 119.686 119.800 0.007 0.000 2.123 456 Q HA 0.027 4.370 4.340 0.005 0.000 0.199 456 Q C 1.815 177.843 176.000 0.047 0.000 0.966 456 Q CA 0.876 56.682 55.803 0.005 0.000 0.845 456 Q CB -0.531 28.192 28.738 -0.026 0.000 0.907 456 Q HN 0.394 nan 8.270 nan 0.000 0.439 457 F N 0.008 119.929 119.950 -0.049 0.000 2.134 457 F HA -0.148 4.380 4.527 0.003 0.000 0.299 457 F C 1.491 177.275 175.800 -0.027 0.000 1.097 457 F CA 1.334 59.316 58.000 -0.030 0.000 1.264 457 F CB -0.141 38.849 39.000 -0.017 0.000 1.001 457 F HN 0.101 nan 8.300 nan 0.000 0.479 458 L N -0.181 121.157 121.223 0.192 0.000 2.131 458 L HA -0.221 4.122 4.340 0.005 0.000 0.210 458 L C 2.331 179.173 176.870 -0.048 0.000 1.092 458 L CA 1.239 56.120 54.840 0.069 0.000 0.759 458 L CB -0.562 41.541 42.059 0.074 0.000 0.903 458 L HN 0.234 nan 8.230 nan 0.000 0.435 459 I N -0.617 119.925 120.570 -0.047 0.000 2.400 459 I HA -0.181 3.992 4.170 0.005 0.000 0.248 459 I C 2.065 178.122 176.117 -0.101 0.000 1.109 459 I CA 0.686 61.950 61.300 -0.059 0.000 1.425 459 I CB -0.277 37.700 38.000 -0.038 0.000 1.094 459 I HN 0.255 nan 8.210 nan 0.000 0.425 460 N N 0.413 119.029 118.700 -0.140 0.000 2.244 460 N HA -0.127 4.617 4.740 0.005 0.000 0.183 460 N C 1.788 177.149 175.510 -0.248 0.000 1.016 460 N CA 1.910 54.854 53.050 -0.177 0.000 0.866 460 N CB -0.502 37.878 38.487 -0.180 0.000 0.980 460 N HN 0.416 nan 8.380 nan 0.000 0.430 461 T N -1.692 112.639 114.554 -0.372 0.000 3.144 461 T HA 0.092 4.445 4.350 0.005 0.000 0.249 461 T C 0.155 174.740 174.700 -0.192 0.000 1.089 461 T CA -0.382 61.505 62.100 -0.356 0.000 0.989 461 T CB -0.277 68.249 68.868 -0.569 0.000 0.992 461 T HN 0.068 nan 8.240 nan 0.000 0.540 462 N N 1.449 120.063 118.700 -0.142 0.000 2.725 462 N HA -0.156 4.587 4.740 0.005 0.000 0.251 462 N C -0.074 175.393 175.510 -0.073 0.000 1.031 462 N CA 0.889 53.886 53.050 -0.089 0.000 0.720 462 N CB -1.761 36.681 38.487 -0.074 0.000 0.930 462 N HN 0.653 nan 8.380 nan 0.000 0.543 463 S N -0.192 115.468 115.700 -0.068 0.000 2.566 463 S HA -0.011 4.462 4.470 0.005 0.000 0.280 463 S C 1.534 176.108 174.600 -0.044 0.000 1.343 463 S CA -0.138 58.039 58.200 -0.039 0.000 1.036 463 S CB 0.868 64.060 63.200 -0.013 0.000 0.866 463 S HN 0.188 nan 8.310 nan 0.000 0.526 464 E N 1.872 122.045 120.200 -0.044 0.000 2.118 464 E HA -0.138 4.216 4.350 0.005 0.000 0.195 464 E C 1.761 178.312 176.600 -0.082 0.000 0.992 464 E CA 0.919 57.283 56.400 -0.060 0.000 0.804 464 E CB -0.204 29.463 29.700 -0.056 0.000 0.741 464 E HN 0.581 nan 8.360 nan 0.000 0.458 465 L N 0.628 121.805 121.223 -0.077 0.000 2.027 465 L HA -0.091 4.252 4.340 0.005 0.000 0.206 465 L C 2.331 179.206 176.870 0.008 0.000 1.074 465 L CA 1.829 56.630 54.840 -0.065 0.000 0.745 465 L CB -1.231 40.768 42.059 -0.100 0.000 0.898 465 L HN 0.014 nan 8.230 nan 0.000 0.433 466 A N -1.021 121.797 122.820 -0.003 0.000 1.940 466 A HA -0.233 4.090 4.320 0.005 0.000 0.219 466 A C 2.364 179.944 177.584 -0.007 0.000 1.176 466 A CA 1.994 54.037 52.037 0.010 0.000 0.631 466 A CB -0.854 18.137 19.000 -0.016 0.000 0.814 466 A HN 0.425 nan 8.150 nan 0.000 0.446 467 L N -1.247 119.951 121.223 -0.042 0.000 2.056 467 L HA -0.123 4.220 4.340 0.005 0.000 0.207 467 L C 2.654 179.467 176.870 -0.094 0.000 1.078 467 L CA 1.888 56.693 54.840 -0.058 0.000 0.749 467 L CB -0.192 41.830 42.059 -0.062 0.000 0.901 467 L HN 0.530 nan 8.230 nan 0.000 0.433 468 M N -1.711 117.789 119.600 -0.166 0.000 2.117 468 M HA -0.246 4.237 4.480 0.005 0.000 0.262 468 M C 1.001 177.067 176.300 -0.390 0.000 1.065 468 M CA 1.815 56.914 55.300 -0.336 0.000 1.114 468 M CB 0.005 32.291 32.600 -0.523 0.000 1.361 468 M HN 0.263 nan 8.290 nan 0.000 0.408 469 Y N 0.509 120.789 120.300 -0.033 0.000 2.555 469 Y HA 0.245 4.800 4.550 0.008 0.000 0.259 469 Y C 0.349 176.234 175.900 -0.025 0.000 1.179 469 Y CA -0.632 57.452 58.100 -0.026 0.000 1.230 469 Y CB -0.243 38.198 38.460 -0.031 0.000 1.146 469 Y HN 0.346 nan 8.280 nan 0.000 0.526 470 N N 1.183 119.924 118.700 0.069 0.000 2.740 470 N HA -0.241 4.502 4.740 0.005 0.000 0.248 470 N C -0.532 175.000 175.510 0.037 0.000 1.062 470 N CA 1.332 54.404 53.050 0.037 0.000 0.704 470 N CB -1.175 37.331 38.487 0.032 0.000 0.968 470 N HN 0.488 nan 8.380 nan 0.000 0.547 471 D N -1.780 118.643 120.400 0.038 0.000 3.006 471 D HA -0.209 4.434 4.640 0.005 0.000 0.208 471 D C -0.019 176.289 176.300 0.014 0.000 1.116 471 D CA 1.578 55.589 54.000 0.018 0.000 0.998 471 D CB -0.993 39.807 40.800 0.000 0.000 1.124 471 D HN 0.714 nan 8.370 nan 0.000 0.413 472 E N -0.330 119.886 120.200 0.027 0.000 2.129 472 E HA 0.435 4.788 4.350 0.005 0.000 0.268 472 E C -0.329 176.266 176.600 -0.010 0.000 0.900 472 E CA -0.302 56.104 56.400 0.010 0.000 0.755 472 E CB 1.041 30.751 29.700 0.016 0.000 1.117 472 E HN 0.034 nan 8.360 nan 0.000 0.410 473 S N 1.544 117.225 115.700 -0.032 0.000 3.608 473 S HA -0.158 4.315 4.470 0.005 0.000 0.382 473 S C 1.098 175.614 174.600 -0.140 0.000 0.945 473 S CA 0.153 58.313 58.200 -0.067 0.000 1.256 473 S CB -1.088 62.075 63.200 -0.062 0.000 0.913 473 S HN 0.462 nan 8.310 nan 0.000 0.518 474 V N 1.024 120.875 119.914 -0.106 0.000 2.237 474 V HA -0.211 3.912 4.120 0.005 0.000 0.245 474 V C 2.251 178.195 176.094 -0.249 0.000 1.046 474 V CA 2.352 64.585 62.300 -0.112 0.000 1.007 474 V CB -0.456 31.352 31.823 -0.025 0.000 0.638 474 V HN 0.695 nan 8.190 nan 0.000 0.445 475 L N -0.365 120.703 121.223 -0.257 0.000 2.017 475 L HA -0.203 4.140 4.340 0.005 0.000 0.208 475 L C 2.642 179.122 176.870 -0.649 0.000 1.073 475 L CA 1.637 56.193 54.840 -0.473 0.000 0.745 475 L CB -0.636 41.177 42.059 -0.411 0.000 0.894 475 L HN 0.337 nan 8.230 nan 0.000 0.432 476 E N -0.046 119.993 120.200 -0.268 0.000 2.110 476 E HA -0.176 4.177 4.350 0.005 0.000 0.193 476 E C 1.987 178.493 176.600 -0.158 0.000 0.988 476 E CA 0.893 57.257 56.400 -0.060 0.000 0.804 476 E CB -0.233 29.494 29.700 0.045 0.000 0.745 476 E HN 0.363 nan 8.360 nan 0.000 0.458 477 N N -0.012 118.481 118.700 -0.346 0.000 2.120 477 N HA -0.186 4.558 4.740 0.005 0.000 0.188 477 N C 1.808 177.062 175.510 -0.425 0.000 1.024 477 N CA 1.288 54.036 53.050 -0.503 0.000 0.852 477 N CB -0.301 37.545 38.487 -1.069 0.000 1.003 477 N HN 0.262 nan 8.380 nan 0.000 0.424 478 H N 1.116 119.841 119.070 -0.575 0.000 2.321 478 H HA -0.073 4.484 4.556 0.002 0.000 0.300 478 H C 1.848 177.099 175.328 -0.129 0.000 1.087 478 H CA 1.824 57.733 56.048 -0.233 0.000 1.319 478 H CB -0.259 29.362 29.762 -0.236 0.000 1.379 478 H HN 0.301 nan 8.280 nan 0.000 0.501 479 H N -0.027 118.952 119.070 -0.152 0.000 2.319 479 H HA -0.138 4.421 4.556 0.005 0.000 0.297 479 H C 2.659 177.922 175.328 -0.109 0.000 1.097 479 H CA 1.591 57.524 56.048 -0.192 0.000 1.285 479 H CB -0.669 29.030 29.762 -0.104 0.000 1.368 479 H HN 0.355 nan 8.280 nan 0.000 0.495 480 L N 0.059 121.342 121.223 0.100 0.000 2.056 480 L HA -0.118 4.225 4.340 0.005 0.000 0.207 480 L C 2.866 179.892 176.870 0.260 0.000 1.078 480 L CA 0.947 55.917 54.840 0.217 0.000 0.749 480 L CB -0.445 41.745 42.059 0.218 0.000 0.901 480 L HN 0.231 nan 8.230 nan 0.000 0.433 481 A N -0.472 122.424 122.820 0.127 0.000 1.858 481 A HA -0.157 4.167 4.320 0.005 0.000 0.216 481 A C 2.342 179.989 177.584 0.104 0.000 1.190 481 A CA 1.830 53.958 52.037 0.151 0.000 0.617 481 A CB -0.896 18.215 19.000 0.185 0.000 0.827 481 A HN 0.158 nan 8.150 nan 0.000 0.443 482 V N 0.023 119.899 119.914 -0.064 0.000 2.255 482 V HA -0.211 3.912 4.120 0.005 0.000 0.247 482 V C 2.860 178.928 176.094 -0.043 0.000 1.051 482 V CA 2.129 64.356 62.300 -0.122 0.000 1.018 482 V CB -1.514 30.132 31.823 -0.295 0.000 0.641 482 V HN 0.629 nan 8.190 nan 0.000 0.445 483 G N -1.113 107.676 108.800 -0.017 0.000 2.469 483 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 483 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 483 G C 1.480 176.473 174.900 0.156 0.000 1.150 483 G CA 1.041 46.146 45.100 0.007 0.000 0.763 483 G HN 0.474 nan 8.290 nan 0.000 0.561 484 F N 0.596 120.682 119.950 0.227 0.000 2.270 484 F HA 0.185 4.714 4.527 0.003 0.000 0.295 484 F C 2.477 178.375 175.800 0.164 0.000 1.087 484 F CA 1.189 59.333 58.000 0.240 0.000 1.365 484 F CB -0.014 39.095 39.000 0.182 0.000 1.056 484 F HN 0.012 nan 8.300 nan 0.000 0.506 485 K N 1.137 121.702 120.400 0.274 0.000 2.103 485 K HA -0.133 4.190 4.320 0.005 0.000 0.207 485 K C 1.756 178.425 176.600 0.115 0.000 1.048 485 K CA 1.500 57.880 56.287 0.155 0.000 0.930 485 K CB -0.727 31.826 32.500 0.088 0.000 0.716 485 K HN 0.284 nan 8.250 nan 0.000 0.444 486 L N 0.335 121.616 121.223 0.098 0.000 2.275 486 L HA -0.085 4.258 4.340 0.005 0.000 0.215 486 L C 1.975 178.980 176.870 0.224 0.000 1.119 486 L CA 0.552 55.428 54.840 0.060 0.000 0.790 486 L CB -0.360 41.633 42.059 -0.110 0.000 0.919 486 L HN 0.159 nan 8.230 nan 0.000 0.443 487 L N -0.695 120.705 121.223 0.295 0.000 2.261 487 L HA -0.226 4.117 4.340 0.005 0.000 0.216 487 L C 2.355 179.302 176.870 0.128 0.000 1.114 487 L CA 1.099 56.050 54.840 0.185 0.000 0.777 487 L CB -0.436 41.690 42.059 0.113 0.000 0.910 487 L HN 0.384 nan 8.230 nan 0.000 0.440 488 Q N -0.583 119.289 119.800 0.119 0.000 2.398 488 Q HA 0.022 4.365 4.340 0.005 0.000 0.204 488 Q C 0.482 176.516 176.000 0.057 0.000 0.932 488 Q CA 0.049 55.901 55.803 0.083 0.000 0.916 488 Q CB 0.281 29.065 28.738 0.077 0.000 1.024 488 Q HN 0.500 nan 8.270 nan 0.000 0.504 489 E N 1.615 121.849 120.200 0.057 0.000 2.425 489 E HA -0.049 4.304 4.350 0.005 0.000 0.258 489 E C -0.392 176.217 176.600 0.014 0.000 1.151 489 E CA 0.028 56.445 56.400 0.029 0.000 0.958 489 E CB 0.477 30.191 29.700 0.024 0.000 0.968 489 E HN 0.118 nan 8.360 nan 0.000 0.451 490 E N 0.650 120.824 120.200 -0.043 0.000 2.366 490 E HA -0.080 4.273 4.350 0.005 0.000 0.266 490 E C -0.807 175.729 176.600 -0.107 0.000 1.015 490 E CA 0.324 56.630 56.400 -0.157 0.000 0.906 490 E CB -0.051 29.490 29.700 -0.264 0.000 0.979 490 E HN 0.558 nan 8.360 nan 0.000 0.443 491 H N 1.455 120.549 119.070 0.039 0.000 2.839 491 H HA -0.201 4.359 4.556 0.008 0.000 0.298 491 H C -0.048 175.308 175.328 0.047 0.000 1.224 491 H CA 0.208 56.279 56.048 0.039 0.000 1.144 491 H CB -1.869 27.915 29.762 0.036 0.000 1.372 491 H HN 0.475 nan 8.280 nan 0.000 0.408 492 C N -0.385 119.006 119.300 0.151 0.000 3.491 492 C HA 0.052 4.516 4.460 0.005 0.000 0.298 492 C C 1.079 176.083 174.990 0.024 0.000 1.424 492 C CA -0.263 58.842 59.018 0.146 0.000 1.772 492 C CB 0.125 27.996 27.740 0.218 0.000 2.447 492 C HN 0.523 nan 8.230 nan 0.000 0.670 493 D N 2.258 122.661 120.400 0.005 0.000 2.455 493 D HA 0.102 4.746 4.640 0.005 0.000 0.234 493 D C 1.345 177.543 176.300 -0.169 0.000 1.224 493 D CA -0.081 53.876 54.000 -0.072 0.000 0.999 493 D CB -0.086 40.725 40.800 0.018 0.000 1.072 493 D HN 0.612 nan 8.370 nan 0.000 0.514 494 I N -1.072 119.234 120.570 -0.440 0.000 3.083 494 I HA -0.036 4.137 4.170 0.005 0.000 0.273 494 I C 0.321 176.114 176.117 -0.541 0.000 1.297 494 I CA 0.657 61.649 61.300 -0.514 0.000 1.452 494 I CB -0.273 37.294 38.000 -0.721 0.000 1.078 494 I HN 0.008 nan 8.210 nan 0.000 0.484 495 F N 0.619 120.487 119.950 -0.136 0.000 2.654 495 F HA 0.354 4.884 4.527 0.004 0.000 0.303 495 F C 1.952 177.729 175.800 -0.038 0.000 1.099 495 F CA -0.420 57.512 58.000 -0.113 0.000 1.270 495 F CB -0.268 38.627 39.000 -0.174 0.000 1.024 495 F HN 0.029 nan 8.300 nan 0.000 0.548 496 M N 0.666 120.325 119.600 0.099 0.000 2.108 496 M HA -0.280 4.204 4.480 0.005 0.000 0.257 496 M C 1.044 177.402 176.300 0.097 0.000 1.071 496 M CA 2.047 57.399 55.300 0.087 0.000 1.093 496 M CB -0.125 32.511 32.600 0.060 0.000 1.345 496 M HN 0.002 nan 8.290 nan 0.000 0.403 497 N N 0.832 119.599 118.700 0.112 0.000 2.398 497 N HA 0.227 4.971 4.740 0.005 0.000 0.188 497 N C -0.063 175.531 175.510 0.140 0.000 1.122 497 N CA 0.238 53.356 53.050 0.114 0.000 0.866 497 N CB -0.133 38.420 38.487 0.111 0.000 0.970 497 N HN 0.396 nan 8.380 nan 0.000 0.462 498 L N 0.695 122.009 121.223 0.151 0.000 2.453 498 L HA 0.184 4.527 4.340 0.005 0.000 0.261 498 L C 1.358 178.278 176.870 0.083 0.000 1.179 498 L CA -0.412 54.508 54.840 0.134 0.000 0.813 498 L CB 0.197 42.298 42.059 0.070 0.000 1.110 498 L HN 0.063 nan 8.230 nan 0.000 0.466 499 T N -2.181 112.415 114.554 0.070 0.000 2.788 499 T HA 0.131 4.484 4.350 0.005 0.000 0.287 499 T C 0.951 175.663 174.700 0.020 0.000 1.007 499 T CA -0.579 61.547 62.100 0.043 0.000 1.005 499 T CB 1.066 69.957 68.868 0.039 0.000 1.012 499 T HN 0.549 nan 8.240 nan 0.000 0.530 500 K N 0.095 120.502 120.400 0.012 0.000 2.103 500 K HA -0.125 4.199 4.320 0.005 0.000 0.207 500 K C 2.167 178.756 176.600 -0.018 0.000 1.048 500 K CA 1.415 57.700 56.287 -0.003 0.000 0.930 500 K CB -0.191 32.308 32.500 -0.002 0.000 0.716 500 K HN 0.489 nan 8.250 nan 0.000 0.444 501 K N 1.579 121.972 120.400 -0.012 0.000 2.155 501 K HA -0.092 4.231 4.320 0.005 0.000 0.203 501 K C 1.863 178.445 176.600 -0.029 0.000 1.052 501 K CA 1.304 57.579 56.287 -0.021 0.000 0.948 501 K CB 0.055 32.548 32.500 -0.010 0.000 0.728 501 K HN 0.143 nan 8.250 nan 0.000 0.448 502 Q N -0.232 119.556 119.800 -0.019 0.000 2.046 502 Q HA -0.065 4.278 4.340 0.005 0.000 0.200 502 Q C 2.127 178.060 176.000 -0.111 0.000 0.975 502 Q CA 1.393 57.172 55.803 -0.039 0.000 0.836 502 Q CB -0.082 28.657 28.738 0.002 0.000 0.896 502 Q HN 0.232 nan 8.270 nan 0.000 0.428 503 R N 0.561 120.997 120.500 -0.108 0.000 2.081 503 R HA -0.171 4.173 4.340 0.005 0.000 0.235 503 R C 2.246 178.464 176.300 -0.137 0.000 1.131 503 R CA 1.465 57.471 56.100 -0.156 0.000 0.960 503 R CB -0.198 30.053 30.300 -0.082 0.000 0.856 503 R HN 0.405 nan 8.270 nan 0.000 0.436 504 Q N -0.439 119.303 119.800 -0.096 0.000 2.079 504 Q HA -0.096 4.247 4.340 0.005 0.000 0.200 504 Q C 2.018 177.962 176.000 -0.093 0.000 0.974 504 Q CA 1.879 57.627 55.803 -0.092 0.000 0.840 504 Q CB -0.059 28.634 28.738 -0.074 0.000 0.898 504 Q HN 0.316 nan 8.270 nan 0.000 0.430 505 T N 1.527 116.031 114.554 -0.083 0.000 2.777 505 T HA -0.125 4.229 4.350 0.005 0.000 0.266 505 T C 1.800 176.471 174.700 -0.049 0.000 1.040 505 T CA 0.883 62.946 62.100 -0.062 0.000 1.141 505 T CB -0.225 68.622 68.868 -0.036 0.000 0.868 505 T HN 0.143 nan 8.240 nan 0.000 0.444 506 L N 1.161 122.316 121.223 -0.114 0.000 2.017 506 L HA -0.013 4.330 4.340 0.005 0.000 0.208 506 L C 2.608 179.456 176.870 -0.036 0.000 1.073 506 L CA 1.757 56.505 54.840 -0.153 0.000 0.745 506 L CB -0.352 41.456 42.059 -0.418 0.000 0.894 506 L HN 0.046 nan 8.230 nan 0.000 0.432 507 R N -0.599 119.874 120.500 -0.045 0.000 2.081 507 R HA -0.182 4.161 4.340 0.005 0.000 0.235 507 R C 2.456 178.763 176.300 0.012 0.000 1.131 507 R CA 1.487 57.585 56.100 -0.004 0.000 0.960 507 R CB -0.234 29.940 30.300 -0.211 0.000 0.856 507 R HN 0.261 nan 8.270 nan 0.000 0.436 508 K N 0.402 120.795 120.400 -0.011 0.000 2.025 508 K HA -0.128 4.196 4.320 0.005 0.000 0.207 508 K C 2.115 178.785 176.600 0.117 0.000 1.049 508 K CA 1.705 58.007 56.287 0.025 0.000 0.933 508 K CB -0.113 32.373 32.500 -0.023 0.000 0.714 508 K HN 0.260 nan 8.250 nan 0.000 0.438 509 M N 0.369 120.053 119.600 0.139 0.000 2.080 509 M HA -0.198 4.285 4.480 0.005 0.000 0.260 509 M C 2.265 178.650 176.300 0.141 0.000 1.068 509 M CA 1.444 56.843 55.300 0.164 0.000 1.109 509 M CB -0.303 32.374 32.600 0.128 0.000 1.342 509 M HN -0.076 nan 8.290 nan 0.000 0.405 510 V N 0.601 120.624 119.914 0.181 0.000 2.307 510 V HA -0.259 3.864 4.120 0.005 0.000 0.245 510 V C 2.200 178.441 176.094 0.244 0.000 1.045 510 V CA 1.740 64.195 62.300 0.258 0.000 1.024 510 V CB -0.520 31.566 31.823 0.439 0.000 0.651 510 V HN 0.411 nan 8.190 nan 0.000 0.449 511 I N 0.264 120.968 120.570 0.223 0.000 2.151 511 I HA -0.293 3.880 4.170 0.005 0.000 0.243 511 I C 2.294 178.481 176.117 0.115 0.000 1.080 511 I CA 1.833 63.226 61.300 0.154 0.000 1.339 511 I CB -0.508 37.536 38.000 0.074 0.000 1.039 511 I HN 0.329 nan 8.210 nan 0.000 0.409 512 D N 0.313 120.779 120.400 0.109 0.000 2.117 512 D HA -0.177 4.466 4.640 0.005 0.000 0.197 512 D C 2.296 178.637 176.300 0.069 0.000 0.987 512 D CA 1.437 55.489 54.000 0.085 0.000 0.829 512 D CB -0.163 40.697 40.800 0.100 0.000 0.961 512 D HN 0.332 nan 8.370 nan 0.000 0.460 513 M N -0.171 119.478 119.600 0.081 0.000 2.123 513 M HA -0.105 4.378 4.480 0.005 0.000 0.263 513 M C 2.254 178.608 176.300 0.089 0.000 1.069 513 M CA 0.798 56.137 55.300 0.066 0.000 1.133 513 M CB 0.052 32.688 32.600 0.059 0.000 1.356 513 M HN -0.109 nan 8.290 nan 0.000 0.415 514 V N 0.698 120.687 119.914 0.125 0.000 2.379 514 V HA -0.224 3.899 4.120 0.005 0.000 0.245 514 V C 2.256 178.428 176.094 0.130 0.000 1.044 514 V CA 1.431 63.823 62.300 0.153 0.000 1.036 514 V CB -0.657 31.276 31.823 0.183 0.000 0.664 514 V HN 0.456 nan 8.190 nan 0.000 0.453 515 L N 0.453 121.731 121.223 0.093 0.000 2.127 515 L HA -0.181 4.162 4.340 0.005 0.000 0.211 515 L C 2.561 179.460 176.870 0.048 0.000 1.089 515 L CA 1.481 56.355 54.840 0.057 0.000 0.757 515 L CB -0.719 41.360 42.059 0.034 0.000 0.899 515 L HN 0.386 nan 8.230 nan 0.000 0.434 516 A N -0.296 122.550 122.820 0.043 0.000 2.168 516 A HA -0.124 4.199 4.320 0.005 0.000 0.215 516 A C 2.236 179.829 177.584 0.015 0.000 1.152 516 A CA 1.535 53.575 52.037 0.005 0.000 0.716 516 A CB -0.697 18.299 19.000 -0.007 0.000 0.794 516 A HN 0.518 nan 8.150 nan 0.000 0.465 517 T N -2.381 112.237 114.554 0.106 0.000 3.148 517 T HA 0.010 4.363 4.350 0.005 0.000 0.253 517 T C 0.507 175.328 174.700 0.202 0.000 1.134 517 T CA 0.354 62.575 62.100 0.202 0.000 1.051 517 T CB -0.439 68.603 68.868 0.290 0.000 0.959 517 T HN 0.313 nan 8.240 nan 0.000 0.525 518 D N 1.521 121.994 120.400 0.121 0.000 2.412 518 D HA 0.012 4.655 4.640 0.005 0.000 0.257 518 D C 1.236 177.593 176.300 0.094 0.000 1.217 518 D CA -0.263 53.791 54.000 0.092 0.000 0.897 518 D CB 0.641 41.466 40.800 0.042 0.000 1.132 518 D HN -0.010 nan 8.370 nan 0.000 0.493 519 M N 2.762 122.431 119.600 0.115 0.000 2.202 519 M HA -0.172 4.311 4.480 0.005 0.000 0.262 519 M C 2.118 178.500 176.300 0.136 0.000 1.063 519 M CA 1.048 56.442 55.300 0.156 0.000 1.097 519 M CB -1.506 31.069 32.600 -0.041 0.000 1.382 519 M HN 0.560 nan 8.290 nan 0.000 0.413 520 S N -0.207 115.515 115.700 0.036 0.000 2.469 520 S HA -0.096 4.378 4.470 0.005 0.000 0.238 520 S C 1.515 176.174 174.600 0.097 0.000 0.998 520 S CA 0.748 58.977 58.200 0.048 0.000 0.957 520 S CB -0.281 62.920 63.200 0.001 0.000 0.764 520 S HN 0.301 nan 8.310 nan 0.000 0.514 521 K N 0.827 121.272 120.400 0.076 0.000 2.487 521 K HA 0.125 4.448 4.320 0.005 0.000 0.192 521 K C 1.423 178.043 176.600 0.034 0.000 1.027 521 K CA 0.646 56.953 56.287 0.033 0.000 1.054 521 K CB -0.734 31.751 32.500 -0.025 0.000 0.824 521 K HN 0.738 nan 8.250 nan 0.000 0.510 522 H N 1.398 120.508 119.070 0.067 0.000 2.289 522 H HA -0.091 4.468 4.556 0.005 0.000 0.296 522 H C 1.801 177.205 175.328 0.127 0.000 1.091 522 H CA 2.112 58.228 56.048 0.114 0.000 1.274 522 H CB 0.183 30.188 29.762 0.404 0.000 1.364 522 H HN -0.098 nan 8.280 nan 0.000 0.490 523 M N 0.436 120.139 119.600 0.172 0.000 2.080 523 M HA -0.161 4.322 4.480 0.005 0.000 0.260 523 M C 2.529 178.821 176.300 -0.013 0.000 1.068 523 M CA 1.832 57.230 55.300 0.162 0.000 1.109 523 M CB -1.199 31.612 32.600 0.352 0.000 1.342 523 M HN 0.448 nan 8.290 nan 0.000 0.405 524 S N 0.559 116.246 115.700 -0.023 0.000 2.382 524 S HA -0.089 4.384 4.470 0.005 0.000 0.228 524 S C 2.138 176.646 174.600 -0.154 0.000 1.027 524 S CA 1.049 59.187 58.200 -0.103 0.000 0.991 524 S CB -0.842 62.327 63.200 -0.051 0.000 0.823 524 S HN 0.415 nan 8.310 nan 0.000 0.469 525 L N 0.315 121.443 121.223 -0.157 0.000 2.046 525 L HA -0.065 4.278 4.340 0.005 0.000 0.208 525 L C 2.521 179.290 176.870 -0.168 0.000 1.077 525 L CA 0.923 55.665 54.840 -0.163 0.000 0.747 525 L CB -0.451 41.483 42.059 -0.208 0.000 0.896 525 L HN 0.275 nan 8.230 nan 0.000 0.432 526 L N -0.336 120.749 121.223 -0.231 0.000 2.093 526 L HA -0.086 4.258 4.340 0.005 0.000 0.208 526 L C 2.591 179.338 176.870 -0.205 0.000 1.085 526 L CA 1.852 56.577 54.840 -0.192 0.000 0.755 526 L CB -0.753 41.180 42.059 -0.210 0.000 0.904 526 L HN 0.150 nan 8.230 nan 0.000 0.435 527 A N -0.754 121.851 122.820 -0.357 0.000 1.865 527 A HA -0.260 4.063 4.320 0.005 0.000 0.217 527 A C 2.102 179.510 177.584 -0.294 0.000 1.191 527 A CA 2.096 53.806 52.037 -0.545 0.000 0.623 527 A CB -0.933 17.605 19.000 -0.769 0.000 0.826 527 A HN 0.528 nan 8.150 nan 0.000 0.444 528 D N -0.675 119.596 120.400 -0.215 0.000 2.144 528 D HA -0.123 4.520 4.640 0.005 0.000 0.199 528 D C 1.839 178.077 176.300 -0.103 0.000 0.984 528 D CA 1.321 55.238 54.000 -0.138 0.000 0.834 528 D CB -0.191 40.545 40.800 -0.108 0.000 0.955 528 D HN 0.319 nan 8.370 nan 0.000 0.465 529 L N 1.513 122.680 121.223 -0.094 0.000 2.093 529 L HA -0.121 4.222 4.340 0.005 0.000 0.208 529 L C 2.047 178.876 176.870 -0.068 0.000 1.085 529 L CA 1.693 56.497 54.840 -0.060 0.000 0.755 529 L CB -0.329 41.714 42.059 -0.028 0.000 0.904 529 L HN -0.182 nan 8.230 nan 0.000 0.435 530 K N -1.112 119.239 120.400 -0.081 0.000 2.026 530 K HA -0.137 4.186 4.320 0.005 0.000 0.208 530 K C 1.909 178.471 176.600 -0.064 0.000 1.048 530 K CA 1.953 58.202 56.287 -0.064 0.000 0.929 530 K CB -0.318 32.152 32.500 -0.051 0.000 0.713 530 K HN 0.585 nan 8.250 nan 0.000 0.439 531 T N 0.036 114.542 114.554 -0.080 0.000 2.788 531 T HA -0.198 4.155 4.350 0.005 0.000 0.268 531 T C 1.837 176.502 174.700 -0.059 0.000 1.044 531 T CA 1.317 63.377 62.100 -0.066 0.000 1.139 531 T CB -0.204 68.620 68.868 -0.074 0.000 0.867 531 T HN 0.174 nan 8.240 nan 0.000 0.454 532 M N 0.971 120.532 119.600 -0.065 0.000 2.175 532 M HA -0.021 4.462 4.480 0.005 0.000 0.264 532 M C 2.145 178.403 176.300 -0.070 0.000 1.063 532 M CA 1.225 56.487 55.300 -0.063 0.000 1.119 532 M CB -0.364 32.199 32.600 -0.063 0.000 1.377 532 M HN 0.129 nan 8.290 nan 0.000 0.415 533 V N 0.948 120.818 119.914 -0.073 0.000 2.287 533 V HA -0.278 3.845 4.120 0.005 0.000 0.248 533 V C 2.017 178.073 176.094 -0.063 0.000 1.053 533 V CA 2.158 64.411 62.300 -0.079 0.000 1.027 533 V CB -0.776 31.002 31.823 -0.075 0.000 0.646 533 V HN 0.527 nan 8.190 nan 0.000 0.447 534 E N -0.114 120.056 120.200 -0.051 0.000 2.478 534 E HA -0.099 4.254 4.350 0.005 0.000 0.198 534 E C 1.427 178.004 176.600 -0.039 0.000 1.046 534 E CA 1.304 57.680 56.400 -0.040 0.000 0.870 534 E CB -0.059 29.622 29.700 -0.031 0.000 0.818 534 E HN 0.761 nan 8.360 nan 0.000 0.527 535 T N -1.028 113.499 114.554 -0.045 0.000 3.442 535 T HA 0.162 4.515 4.350 0.005 0.000 0.295 535 T C -0.140 174.532 174.700 -0.048 0.000 1.007 535 T CA -0.823 61.252 62.100 -0.041 0.000 0.962 535 T CB -0.128 68.718 68.868 -0.036 0.000 1.187 535 T HN -0.016 nan 8.240 nan 0.000 0.490 536 K N 1.161 121.526 120.400 -0.057 0.000 2.185 536 K HA 0.621 4.944 4.320 0.005 0.000 0.271 536 K C -0.525 176.038 176.600 -0.062 0.000 1.013 536 K CA -0.831 55.416 56.287 -0.068 0.000 0.943 536 K CB 0.747 33.194 32.500 -0.088 0.000 0.998 536 K HN -0.147 nan 8.250 nan 0.000 0.468 537 K N 2.302 122.664 120.400 -0.064 0.000 2.358 537 K HA 0.320 4.644 4.320 0.005 0.000 0.260 537 K C -0.982 175.576 176.600 -0.069 0.000 0.956 537 K CA -0.854 55.398 56.287 -0.059 0.000 0.834 537 K CB 2.004 34.473 32.500 -0.050 0.000 1.102 537 K HN 0.460 nan 8.250 nan 0.000 0.431 538 V N 2.192 122.066 119.914 -0.066 0.000 2.567 538 V HA 0.214 4.337 4.120 0.005 0.000 0.289 538 V C 1.261 177.318 176.094 -0.061 0.000 1.049 538 V CA -0.112 62.146 62.300 -0.070 0.000 0.969 538 V CB 1.725 33.507 31.823 -0.068 0.000 0.995 538 V HN 0.932 nan 8.190 nan 0.000 0.471 539 T N 2.584 117.100 114.554 -0.064 0.000 3.685 539 T HA 0.210 4.563 4.350 0.005 0.000 0.215 539 T C 0.552 175.222 174.700 -0.049 0.000 0.797 539 T CA 0.546 62.613 62.100 -0.055 0.000 1.962 539 T CB 0.950 69.782 68.868 -0.060 0.000 2.541 539 T HN 0.711 nan 8.240 nan 0.000 0.359 540 S N -0.417 115.254 115.700 -0.047 0.000 2.509 540 S HA 0.506 4.979 4.470 0.005 0.000 0.297 540 S C 0.057 174.630 174.600 -0.044 0.000 1.118 540 S CA 0.476 58.651 58.200 -0.041 0.000 1.074 540 S CB 0.547 63.726 63.200 -0.035 0.000 1.038 540 S HN 0.995 nan 8.310 nan 0.000 0.498 541 S N 2.600 118.276 115.700 -0.040 0.000 3.695 541 S HA -0.125 4.348 4.470 0.005 0.000 0.310 541 S C 0.987 175.560 174.600 -0.046 0.000 1.166 541 S CA 1.434 59.611 58.200 -0.039 0.000 0.882 541 S CB -1.672 61.508 63.200 -0.035 0.000 0.949 541 S HN 2.535 nan 8.310 nan 0.000 0.540 542 G N -1.865 106.904 108.800 -0.052 0.000 2.176 542 G HA2 -0.273 3.690 3.960 0.005 0.000 0.253 542 G HA3 -0.273 3.690 3.960 0.005 0.000 0.253 542 G C 0.153 175.006 174.900 -0.077 0.000 0.979 542 G CA 0.104 45.167 45.100 -0.062 0.000 0.641 542 G HN 1.379 nan 8.290 nan 0.000 0.530 543 V N 1.758 121.625 119.914 -0.079 0.000 2.732 543 V HA 0.516 4.639 4.120 0.005 0.000 0.297 543 V C 1.277 177.304 176.094 -0.111 0.000 1.060 543 V CA -0.555 61.685 62.300 -0.099 0.000 1.038 543 V CB 1.618 33.383 31.823 -0.095 0.000 1.003 543 V HN 0.327 nan 8.190 nan 0.000 0.481 544 L N 3.969 125.109 121.223 -0.139 0.000 2.397 544 L HA 0.276 4.620 4.340 0.005 0.000 0.271 544 L C -0.262 176.528 176.870 -0.133 0.000 1.148 544 L CA -0.381 54.376 54.840 -0.140 0.000 0.825 544 L CB 0.803 42.764 42.059 -0.165 0.000 1.117 544 L HN 0.421 nan 8.230 nan 0.000 0.456 545 L N 4.933 126.093 121.223 -0.105 0.000 2.255 545 L HA 0.377 4.720 4.340 0.005 0.000 0.289 545 L C -0.594 176.227 176.870 -0.081 0.000 1.046 545 L CA 0.260 55.047 54.840 -0.088 0.000 0.816 545 L CB 0.509 42.529 42.059 -0.065 0.000 1.197 545 L HN 0.379 nan 8.230 nan 0.000 0.427 546 L N 5.303 126.474 121.223 -0.086 0.000 2.433 546 L HA 0.355 4.698 4.340 0.005 0.000 0.256 546 L C 0.429 177.281 176.870 -0.030 0.000 1.063 546 L CA -0.465 54.339 54.840 -0.060 0.000 0.922 546 L CB 1.059 43.073 42.059 -0.076 0.000 1.238 546 L HN 0.517 nan 8.230 nan 0.000 0.466 547 D N 1.078 121.469 120.400 -0.016 0.000 2.087 547 D HA -0.070 4.573 4.640 0.005 0.000 0.201 547 D C 0.792 177.111 176.300 0.031 0.000 0.980 547 D CA 1.267 55.268 54.000 0.002 0.000 0.849 547 D CB 0.178 40.979 40.800 0.001 0.000 1.001 547 D HN 0.552 nan 8.370 nan 0.000 0.452 548 N N 0.222 118.944 118.700 0.037 0.000 2.424 548 N HA -0.101 4.642 4.740 0.005 0.000 0.257 548 N C 0.868 176.444 175.510 0.109 0.000 1.250 548 N CA -0.400 52.695 53.050 0.075 0.000 0.946 548 N CB 0.705 39.229 38.487 0.062 0.000 1.175 548 N HN 0.097 nan 8.380 nan 0.000 0.477 549 Y N 1.191 121.507 120.300 0.028 0.000 2.128 549 Y HA -0.219 4.334 4.550 0.005 0.000 0.284 549 Y C 2.252 178.175 175.900 0.038 0.000 1.154 549 Y CA 2.336 60.458 58.100 0.038 0.000 1.149 549 Y CB -0.660 37.816 38.460 0.026 0.000 0.976 549 Y HN 0.608 nan 8.280 nan 0.000 0.505 550 T N 0.402 114.985 114.554 0.048 0.000 2.685 550 T HA -0.228 4.125 4.350 0.005 0.000 0.268 550 T C 1.373 176.012 174.700 -0.101 0.000 1.034 550 T CA 1.868 63.940 62.100 -0.047 0.000 1.149 550 T CB -0.424 68.465 68.868 0.034 0.000 0.860 550 T HN 0.404 nan 8.240 nan 0.000 0.449 551 D N 0.313 120.682 120.400 -0.052 0.000 2.117 551 D HA 0.004 4.647 4.640 0.005 0.000 0.198 551 D C 2.448 178.730 176.300 -0.031 0.000 0.982 551 D CA 0.850 54.828 54.000 -0.038 0.000 0.828 551 D CB -0.147 40.640 40.800 -0.021 0.000 0.967 551 D HN 0.335 nan 8.370 nan 0.000 0.464 552 R N -0.144 120.333 120.500 -0.039 0.000 2.075 552 R HA -0.041 4.302 4.340 0.005 0.000 0.232 552 R C 2.167 178.439 176.300 -0.045 0.000 1.126 552 R CA 0.569 56.703 56.100 0.057 0.000 0.963 552 R CB -0.226 30.127 30.300 0.089 0.000 0.858 552 R HN 0.128 nan 8.270 nan 0.000 0.435 553 I N 1.194 121.582 120.570 -0.304 0.000 2.546 553 I HA -0.191 3.982 4.170 0.005 0.000 0.255 553 I C 2.388 178.414 176.117 -0.152 0.000 1.163 553 I CA 1.277 62.380 61.300 -0.329 0.000 1.457 553 I CB -0.220 37.399 38.000 -0.635 0.000 1.092 553 I HN 0.150 nan 8.210 nan 0.000 0.434 554 Q N -0.346 119.387 119.800 -0.112 0.000 2.084 554 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 554 Q C 2.172 178.180 176.000 0.013 0.000 0.978 554 Q CA 2.104 57.879 55.803 -0.048 0.000 0.844 554 Q CB 0.035 28.747 28.738 -0.044 0.000 0.898 554 Q HN 0.392 nan 8.270 nan 0.000 0.426 555 V N 0.788 120.736 119.914 0.058 0.000 2.323 555 V HA -0.249 3.874 4.120 0.005 0.000 0.244 555 V C 2.327 178.521 176.094 0.167 0.000 1.041 555 V CA 1.379 63.776 62.300 0.162 0.000 1.025 555 V CB -0.451 31.503 31.823 0.218 0.000 0.656 555 V HN 0.387 nan 8.190 nan 0.000 0.451 556 L N 0.370 121.616 121.223 0.039 0.000 2.042 556 L HA -0.227 4.117 4.340 0.005 0.000 0.210 556 L C 2.790 179.636 176.870 -0.039 0.000 1.076 556 L CA 2.302 57.087 54.840 -0.091 0.000 0.749 556 L CB -0.586 41.321 42.059 -0.253 0.000 0.893 556 L HN 0.447 nan 8.230 nan 0.000 0.432 557 R N -0.644 119.842 120.500 -0.023 0.000 2.148 557 R HA -0.081 4.262 4.340 0.005 0.000 0.223 557 R C 1.816 178.130 176.300 0.023 0.000 1.088 557 R CA 1.249 57.344 56.100 -0.007 0.000 0.985 557 R CB -0.471 29.819 30.300 -0.016 0.000 0.880 557 R HN 0.345 nan 8.270 nan 0.000 0.451 558 N N 0.708 119.435 118.700 0.046 0.000 2.270 558 N HA -0.119 4.624 4.740 0.005 0.000 0.181 558 N C 1.699 177.152 175.510 -0.095 0.000 1.016 558 N CA 1.350 54.436 53.050 0.061 0.000 0.870 558 N CB -0.053 38.517 38.487 0.137 0.000 0.979 558 N HN 0.334 nan 8.380 nan 0.000 0.431 559 M N 0.698 120.241 119.600 -0.095 0.000 2.086 559 M HA -0.131 4.352 4.480 0.005 0.000 0.261 559 M C 1.808 177.949 176.300 -0.264 0.000 1.067 559 M CA 1.395 56.495 55.300 -0.332 0.000 1.116 559 M CB 0.082 32.640 32.600 -0.071 0.000 1.348 559 M HN -0.137 nan 8.290 nan 0.000 0.407 560 V N -0.506 119.333 119.914 -0.125 0.000 2.548 560 V HA -0.250 3.873 4.120 0.005 0.000 0.249 560 V C 2.282 178.325 176.094 -0.085 0.000 1.055 560 V CA 2.060 64.293 62.300 -0.111 0.000 1.065 560 V CB -1.148 30.630 31.823 -0.075 0.000 0.681 560 V HN 0.585 nan 8.190 nan 0.000 0.462 561 H N -0.338 118.656 119.070 -0.127 0.000 2.387 561 H HA -0.195 4.364 4.556 0.005 0.000 0.299 561 H C 2.224 177.486 175.328 -0.110 0.000 1.099 561 H CA 2.252 58.259 56.048 -0.069 0.000 1.315 561 H CB -0.567 29.178 29.762 -0.028 0.000 1.380 561 H HN 0.413 nan 8.280 nan 0.000 0.513 562 C N 0.254 119.303 119.300 -0.419 0.000 2.446 562 C HA 0.054 4.517 4.460 0.005 0.000 0.277 562 C C 3.111 177.992 174.990 -0.181 0.000 1.275 562 C CA 0.881 59.535 59.018 -0.605 0.000 1.727 562 C CB -1.332 25.685 27.740 -1.204 0.000 2.010 562 C HN 0.789 nan 8.230 nan 0.000 0.486 563 A N 0.513 123.248 122.820 -0.142 0.000 1.873 563 A HA -0.290 4.033 4.320 0.005 0.000 0.218 563 A C 1.914 179.455 177.584 -0.072 0.000 1.193 563 A CA 2.475 54.492 52.037 -0.033 0.000 0.629 563 A CB -0.852 18.084 19.000 -0.107 0.000 0.826 563 A HN 0.552 nan 8.150 nan 0.000 0.447 564 D N -0.344 119.992 120.400 -0.107 0.000 2.182 564 D HA -0.078 4.565 4.640 0.005 0.000 0.201 564 D C 1.150 177.524 176.300 0.125 0.000 0.986 564 D CA 0.895 54.896 54.000 0.001 0.000 0.847 564 D CB -0.137 40.709 40.800 0.078 0.000 0.942 564 D HN 0.435 nan 8.370 nan 0.000 0.467 565 L N 0.403 121.663 121.223 0.061 0.000 2.912 565 L HA 0.168 4.511 4.340 0.005 0.000 0.240 565 L C 1.436 178.459 176.870 0.255 0.000 1.262 565 L CA -0.076 54.859 54.840 0.159 0.000 1.058 565 L CB 0.268 42.355 42.059 0.046 0.000 1.383 565 L HN -0.056 nan 8.230 nan 0.000 0.512 566 S N -2.697 113.122 115.700 0.199 0.000 2.558 566 S HA 0.002 4.475 4.470 0.005 0.000 0.217 566 S C 1.478 176.064 174.600 -0.022 0.000 0.975 566 S CA -0.149 58.174 58.200 0.206 0.000 0.912 566 S CB -0.095 63.241 63.200 0.227 0.000 0.776 566 S HN 0.405 nan 8.310 nan 0.000 0.526 567 N N 3.358 122.030 118.700 -0.047 0.000 2.061 567 N HA -0.034 4.709 4.740 0.005 0.000 0.193 567 N C -1.222 174.207 175.510 -0.135 0.000 1.030 567 N CA 1.434 54.457 53.050 -0.044 0.000 0.856 567 N CB -1.623 36.910 38.487 0.076 0.000 1.023 567 N HN 0.408 nan 8.380 nan 0.000 0.424 568 P HA 0.045 nan 4.420 nan 0.000 0.241 568 P C 0.937 177.883 177.300 -0.590 0.000 1.191 568 P CA 0.999 63.429 63.100 -1.116 0.000 0.771 568 P CB -0.042 31.196 31.700 -0.770 0.000 0.929 569 T N -4.949 109.407 114.554 -0.330 0.000 3.081 569 T HA 0.140 4.493 4.350 0.005 0.000 0.250 569 T C 0.929 175.653 174.700 0.040 0.000 1.100 569 T CA 0.016 61.979 62.100 -0.229 0.000 1.038 569 T CB -0.215 68.374 68.868 -0.466 0.000 0.962 569 T HN -0.159 nan 8.240 nan 0.000 0.516 570 K N 2.843 123.259 120.400 0.026 0.000 2.117 570 K HA 0.405 4.729 4.320 0.005 0.000 0.240 570 K C 0.786 177.451 176.600 0.107 0.000 1.031 570 K CA -0.209 56.123 56.287 0.074 0.000 0.909 570 K CB 0.714 33.239 32.500 0.042 0.000 1.097 570 K HN 0.483 nan 8.250 nan 0.000 0.492 571 S N 0.008 115.772 115.700 0.106 0.000 2.566 571 S HA -0.038 4.435 4.470 0.005 0.000 0.280 571 S C 1.299 175.960 174.600 0.102 0.000 1.343 571 S CA -0.480 57.770 58.200 0.083 0.000 1.036 571 S CB 0.333 63.566 63.200 0.055 0.000 0.866 571 S HN 0.514 nan 8.310 nan 0.000 0.526 572 L N 1.408 122.647 121.223 0.027 0.000 2.083 572 L HA -0.039 4.304 4.340 0.005 0.000 0.209 572 L C 2.606 179.409 176.870 -0.111 0.000 1.083 572 L CA 2.297 57.110 54.840 -0.045 0.000 0.752 572 L CB -1.093 40.791 42.059 -0.292 0.000 0.899 572 L HN 1.033 nan 8.230 nan 0.000 0.433 573 E N -0.590 119.543 120.200 -0.111 0.000 2.058 573 E HA -0.255 4.098 4.350 0.005 0.000 0.194 573 E C 2.193 178.755 176.600 -0.064 0.000 0.997 573 E CA 1.903 58.230 56.400 -0.123 0.000 0.801 573 E CB -0.254 29.388 29.700 -0.097 0.000 0.746 573 E HN 0.575 nan 8.360 nan 0.000 0.450 574 L N -0.120 121.139 121.223 0.061 0.000 1.994 574 L HA -0.190 4.153 4.340 0.005 0.000 0.208 574 L C 2.684 179.738 176.870 0.306 0.000 1.071 574 L CA 1.412 56.363 54.840 0.185 0.000 0.745 574 L CB -0.770 41.447 42.059 0.263 0.000 0.892 574 L HN 0.314 nan 8.230 nan 0.000 0.431 575 Y N 1.173 121.614 120.300 0.235 0.000 2.207 575 Y HA -0.231 4.322 4.550 0.005 0.000 0.287 575 Y C 2.726 178.783 175.900 0.262 0.000 1.156 575 Y CA 1.396 59.693 58.100 0.329 0.000 1.182 575 Y CB -0.382 38.223 38.460 0.241 0.000 0.979 575 Y HN 0.027 nan 8.280 nan 0.000 0.521 576 R N -0.156 120.343 120.500 -0.001 0.000 2.090 576 R HA -0.149 4.194 4.340 0.005 0.000 0.228 576 R C 2.241 178.479 176.300 -0.105 0.000 1.110 576 R CA 1.532 57.552 56.100 -0.133 0.000 0.973 576 R CB -0.253 29.906 30.300 -0.234 0.000 0.869 576 R HN 0.526 nan 8.270 nan 0.000 0.440 577 Q N -0.870 118.817 119.800 -0.188 0.000 2.084 577 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 577 Q C 1.810 177.727 176.000 -0.137 0.000 0.978 577 Q CA 1.687 57.281 55.803 -0.348 0.000 0.844 577 Q CB -0.125 28.103 28.738 -0.850 0.000 0.898 577 Q HN 0.443 nan 8.270 nan 0.000 0.426 578 W N 0.107 121.510 121.300 0.173 0.000 2.381 578 W HA -0.140 4.522 4.660 0.004 0.000 0.301 578 W C 2.436 179.024 176.519 0.114 0.000 1.205 578 W CA 0.979 58.482 57.345 0.264 0.000 1.285 578 W CB -0.258 29.425 29.460 0.371 0.000 1.133 578 W HN 0.068 nan 8.180 nan 0.000 0.521 579 T N 0.154 114.848 114.554 0.235 0.000 2.746 579 T HA -0.203 4.150 4.350 0.005 0.000 0.267 579 T C 0.971 175.610 174.700 -0.101 0.000 1.039 579 T CA 1.849 63.940 62.100 -0.014 0.000 1.142 579 T CB -0.473 68.330 68.868 -0.109 0.000 0.866 579 T HN 0.027 nan 8.240 nan 0.000 0.444 580 D N 0.537 120.903 120.400 -0.057 0.000 2.183 580 D HA 0.020 4.664 4.640 0.005 0.000 0.203 580 D C 2.359 178.594 176.300 -0.108 0.000 0.969 580 D CA 0.698 54.643 54.000 -0.092 0.000 0.842 580 D CB -0.171 40.583 40.800 -0.077 0.000 0.957 580 D HN 0.298 nan 8.370 nan 0.000 0.484 581 R N -0.050 120.428 120.500 -0.036 0.000 2.062 581 R HA -0.033 4.310 4.340 0.005 0.000 0.231 581 R C 2.263 178.502 176.300 -0.102 0.000 1.136 581 R CA 0.586 56.696 56.100 0.016 0.000 0.948 581 R CB -0.349 30.073 30.300 0.203 0.000 0.845 581 R HN 0.114 nan 8.270 nan 0.000 0.430 582 I N 0.550 120.968 120.570 -0.253 0.000 2.286 582 I HA -0.261 3.912 4.170 0.005 0.000 0.248 582 I C 1.849 177.402 176.117 -0.940 0.000 1.115 582 I CA 1.481 62.322 61.300 -0.764 0.000 1.392 582 I CB 0.040 37.325 38.000 -1.191 0.000 1.065 582 I HN 0.139 nan 8.210 nan 0.000 0.418 583 M N -0.257 118.881 119.600 -0.769 0.000 2.132 583 M HA -0.205 4.278 4.480 0.005 0.000 0.263 583 M C 2.236 178.006 176.300 -0.882 0.000 1.065 583 M CA 1.669 56.400 55.300 -0.948 0.000 1.122 583 M CB -1.587 30.546 32.600 -0.779 0.000 1.365 583 M HN 0.382 nan 8.290 nan 0.000 0.411 584 E N 0.665 120.616 120.200 -0.415 0.000 2.065 584 E HA -0.290 4.063 4.350 0.005 0.000 0.201 584 E C 1.958 178.513 176.600 -0.074 0.000 1.016 584 E CA 2.133 58.453 56.400 -0.133 0.000 0.818 584 E CB -0.120 29.550 29.700 -0.051 0.000 0.749 584 E HN 0.598 nan 8.360 nan 0.000 0.453 585 E N -0.479 119.655 120.200 -0.110 0.000 2.077 585 E HA -0.177 4.176 4.350 0.005 0.000 0.193 585 E C 1.997 178.685 176.600 0.147 0.000 0.989 585 E CA 1.296 57.706 56.400 0.016 0.000 0.800 585 E CB -0.292 29.424 29.700 0.027 0.000 0.746 585 E HN 0.439 nan 8.360 nan 0.000 0.452 586 F N -0.469 119.369 119.950 -0.186 0.000 2.134 586 F HA -0.203 4.327 4.527 0.005 0.000 0.299 586 F C 2.032 177.840 175.800 0.013 0.000 1.097 586 F CA 0.052 57.967 58.000 -0.142 0.000 1.264 586 F CB -0.157 38.682 39.000 -0.269 0.000 1.001 586 F HN 0.118 nan 8.300 nan 0.000 0.479 587 F N 0.814 120.839 119.950 0.125 0.000 2.186 587 F HA -0.190 4.340 4.527 0.005 0.000 0.299 587 F C 2.423 178.226 175.800 0.005 0.000 1.090 587 F CA 0.941 58.960 58.000 0.031 0.000 1.307 587 F CB -1.379 37.612 39.000 -0.014 0.000 1.019 587 F HN 0.054 nan 8.300 nan 0.000 0.489 588 Q N -0.393 119.529 119.800 0.203 0.000 2.123 588 Q HA -0.220 4.123 4.340 0.005 0.000 0.199 588 Q C 2.260 178.281 176.000 0.034 0.000 0.966 588 Q CA 1.271 57.132 55.803 0.097 0.000 0.845 588 Q CB -0.318 28.463 28.738 0.072 0.000 0.907 588 Q HN 0.507 nan 8.270 nan 0.000 0.439 589 Q N 0.185 119.991 119.800 0.011 0.000 2.050 589 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 589 Q C 2.030 178.019 176.000 -0.019 0.000 0.980 589 Q CA 1.610 57.338 55.803 -0.125 0.000 0.840 589 Q CB -0.321 28.324 28.738 -0.155 0.000 0.898 589 Q HN 0.440 nan 8.270 nan 0.000 0.424 590 G N 0.802 109.645 108.800 0.071 0.000 2.469 590 G HA2 -0.295 3.668 3.960 0.005 0.000 0.219 590 G HA3 -0.295 3.668 3.960 0.005 0.000 0.219 590 G C 0.997 175.940 174.900 0.071 0.000 1.150 590 G CA 1.178 46.333 45.100 0.092 0.000 0.763 590 G HN 0.413 nan 8.290 nan 0.000 0.561 591 D N 0.577 121.010 120.400 0.055 0.000 2.117 591 D HA -0.034 4.609 4.640 0.005 0.000 0.198 591 D C 2.491 178.833 176.300 0.070 0.000 0.982 591 D CA 0.785 54.811 54.000 0.044 0.000 0.828 591 D CB -0.176 40.642 40.800 0.029 0.000 0.967 591 D HN 0.304 nan 8.370 nan 0.000 0.464 592 K N 0.721 121.165 120.400 0.073 0.000 2.063 592 K HA -0.149 4.175 4.320 0.005 0.000 0.208 592 K C 2.108 178.855 176.600 0.244 0.000 1.048 592 K CA 0.949 57.317 56.287 0.135 0.000 0.928 592 K CB -0.055 32.488 32.500 0.071 0.000 0.713 592 K HN 0.181 nan 8.250 nan 0.000 0.442 593 E N 0.417 120.780 120.200 0.272 0.000 2.058 593 E HA -0.197 4.156 4.350 0.005 0.000 0.194 593 E C 2.154 178.830 176.600 0.127 0.000 0.997 593 E CA 1.122 57.666 56.400 0.242 0.000 0.801 593 E CB 0.018 29.848 29.700 0.217 0.000 0.746 593 E HN 0.173 nan 8.360 nan 0.000 0.450 594 R N 0.840 121.399 120.500 0.098 0.000 2.073 594 R HA -0.194 4.149 4.340 0.005 0.000 0.234 594 R C 2.065 178.401 176.300 0.061 0.000 1.134 594 R CA 1.738 57.878 56.100 0.067 0.000 0.952 594 R CB -0.048 30.285 30.300 0.054 0.000 0.850 594 R HN 0.166 nan 8.270 nan 0.000 0.433 595 E N -0.266 119.975 120.200 0.068 0.000 2.114 595 E HA -0.246 4.108 4.350 0.005 0.000 0.199 595 E C 1.983 178.616 176.600 0.054 0.000 1.008 595 E CA 1.544 57.980 56.400 0.060 0.000 0.810 595 E CB -0.055 29.686 29.700 0.069 0.000 0.739 595 E HN 0.213 nan 8.360 nan 0.000 0.456 596 R N -0.925 119.615 120.500 0.066 0.000 2.313 596 R HA 0.034 4.377 4.340 0.005 0.000 0.199 596 R C 0.995 177.309 176.300 0.024 0.000 0.958 596 R CA 0.546 56.672 56.100 0.042 0.000 1.047 596 R CB 0.271 30.596 30.300 0.041 0.000 0.955 596 R HN 0.308 nan 8.270 nan 0.000 0.481 597 G N 0.732 109.551 108.800 0.030 0.000 2.168 597 G HA2 -0.333 3.630 3.960 0.005 0.000 0.257 597 G HA3 -0.333 3.630 3.960 0.005 0.000 0.257 597 G C 0.140 175.049 174.900 0.016 0.000 0.997 597 G CA 0.491 45.603 45.100 0.021 0.000 0.708 597 G HN 0.215 nan 8.290 nan 0.000 0.520 598 M N -0.219 119.393 119.600 0.021 0.000 2.283 598 M HA 0.440 4.923 4.480 0.005 0.000 0.314 598 M C 0.699 177.017 176.300 0.030 0.000 1.153 598 M CA -0.460 54.848 55.300 0.013 0.000 1.084 598 M CB 0.672 33.275 32.600 0.004 0.000 1.468 598 M HN 0.236 nan 8.290 nan 0.000 0.474 599 E N 1.350 121.564 120.200 0.023 0.000 2.360 599 E HA 0.124 4.477 4.350 0.005 0.000 0.269 599 E C -0.991 175.638 176.600 0.049 0.000 1.022 599 E CA -0.510 55.909 56.400 0.031 0.000 0.887 599 E CB 0.653 30.365 29.700 0.021 0.000 0.990 599 E HN 0.314 nan 8.360 nan 0.000 0.426 600 I N 3.546 124.148 120.570 0.053 0.000 2.471 600 I HA 0.026 4.199 4.170 0.005 0.000 0.286 600 I C 0.515 176.669 176.117 0.062 0.000 1.079 600 I CA 0.062 61.401 61.300 0.066 0.000 1.398 600 I CB 0.441 38.476 38.000 0.059 0.000 1.403 600 I HN 0.412 nan 8.210 nan 0.000 0.530 601 S N 8.097 123.838 115.700 0.068 0.000 2.589 601 S HA 0.227 4.700 4.470 0.005 0.000 0.265 601 S C -2.152 172.485 174.600 0.063 0.000 1.342 601 S CA -0.673 57.557 58.200 0.051 0.000 1.005 601 S CB 0.002 63.222 63.200 0.033 0.000 0.909 601 S HN 0.463 nan 8.310 nan 0.000 0.555 602 P HA 0.146 nan 4.420 nan 0.000 0.268 602 P C 0.270 177.640 177.300 0.117 0.000 1.204 602 P CA 0.224 63.398 63.100 0.123 0.000 0.768 602 P CB 0.184 31.992 31.700 0.179 0.000 0.842 603 M N -0.359 119.293 119.600 0.087 0.000 2.939 603 M HA -0.193 4.290 4.480 0.005 0.000 0.194 603 M C 0.179 176.604 176.300 0.208 0.000 0.617 603 M CA 0.705 56.051 55.300 0.078 0.000 0.734 603 M CB -3.055 29.451 32.600 -0.157 0.000 2.637 603 M HN 0.362 nan 8.290 nan 0.000 0.316 604 C N -0.307 119.106 119.300 0.188 0.000 3.038 604 C HA 0.208 4.671 4.460 0.005 0.000 0.279 604 C C 1.072 176.231 174.990 0.282 0.000 1.276 604 C CA -0.408 58.776 59.018 0.277 0.000 1.697 604 C CB -0.026 27.787 27.740 0.122 0.000 2.032 604 C HN 0.455 nan 8.230 nan 0.000 0.636 605 D N 1.963 122.458 120.400 0.159 0.000 2.339 605 D HA 0.056 4.699 4.640 0.005 0.000 0.241 605 D C 1.291 177.407 176.300 -0.306 0.000 1.183 605 D CA 0.108 54.091 54.000 -0.029 0.000 0.859 605 D CB 0.811 41.613 40.800 0.005 0.000 1.067 605 D HN 0.510 nan 8.370 nan 0.000 0.484 606 K N 3.535 123.457 120.400 -0.796 0.000 2.209 606 K HA -0.166 4.157 4.320 0.005 0.000 0.204 606 K C 0.774 176.950 176.600 -0.706 0.000 1.048 606 K CA 1.050 56.457 56.287 -1.468 0.000 0.940 606 K CB -0.080 31.610 32.500 -1.349 0.000 0.729 606 K HN 0.411 nan 8.250 nan 0.000 0.451 607 H N 0.948 119.842 119.070 -0.292 0.000 2.547 607 H HA 0.047 4.606 4.556 0.006 0.000 0.266 607 H C 0.898 176.169 175.328 -0.095 0.000 0.988 607 H CA 1.437 57.390 56.048 -0.158 0.000 1.147 607 H CB 0.586 30.286 29.762 -0.104 0.000 1.365 607 H HN 0.595 nan 8.280 nan 0.000 0.589 608 T N -3.373 111.181 114.554 0.000 0.000 3.262 608 T HA 0.516 4.870 4.350 0.005 0.000 0.300 608 T C 0.740 175.474 174.700 0.056 0.000 0.959 608 T CA -0.058 62.063 62.100 0.035 0.000 0.936 608 T CB -0.056 68.839 68.868 0.045 0.000 1.169 608 T HN 0.236 nan 8.240 nan 0.000 0.532 609 A N 1.715 124.580 122.820 0.074 0.000 2.386 609 A HA 0.649 4.972 4.320 0.005 0.000 0.248 609 A C 0.434 178.088 177.584 0.117 0.000 1.082 609 A CA -0.454 51.676 52.037 0.155 0.000 0.789 609 A CB 0.255 19.472 19.000 0.362 0.000 1.025 609 A HN 0.703 nan 8.150 nan 0.000 0.490 610 S N 1.649 117.409 115.700 0.101 0.000 2.622 610 S HA 0.346 4.819 4.470 0.005 0.000 0.283 610 S C 0.561 175.211 174.600 0.083 0.000 1.197 610 S CA -0.625 57.627 58.200 0.086 0.000 1.146 610 S CB 0.984 64.225 63.200 0.068 0.000 1.007 610 S HN 0.471 nan 8.310 nan 0.000 0.478 611 V N 2.469 122.442 119.914 0.098 0.000 2.427 611 V HA -0.173 3.950 4.120 0.005 0.000 0.248 611 V C 2.211 178.353 176.094 0.080 0.000 1.051 611 V CA 1.996 64.339 62.300 0.072 0.000 1.048 611 V CB -0.637 31.243 31.823 0.095 0.000 0.666 611 V HN 0.667 nan 8.190 nan 0.000 0.456 612 E N 0.267 120.553 120.200 0.144 0.000 2.028 612 E HA -0.175 4.179 4.350 0.005 0.000 0.191 612 E C 2.225 178.908 176.600 0.137 0.000 0.988 612 E CA 1.155 57.686 56.400 0.219 0.000 0.799 612 E CB -0.284 29.518 29.700 0.170 0.000 0.755 612 E HN 0.516 nan 8.360 nan 0.000 0.447 613 K N 0.433 120.894 120.400 0.102 0.000 2.063 613 K HA -0.076 4.247 4.320 0.005 0.000 0.208 613 K C 2.342 179.001 176.600 0.099 0.000 1.048 613 K CA 1.418 57.764 56.287 0.097 0.000 0.928 613 K CB -0.163 32.386 32.500 0.081 0.000 0.713 613 K HN -0.049 nan 8.250 nan 0.000 0.442 614 S N 0.907 116.649 115.700 0.070 0.000 2.382 614 S HA -0.146 4.327 4.470 0.005 0.000 0.228 614 S C 1.892 176.544 174.600 0.087 0.000 1.027 614 S CA 1.065 59.300 58.200 0.057 0.000 0.991 614 S CB -0.129 63.064 63.200 -0.011 0.000 0.823 614 S HN 0.253 nan 8.310 nan 0.000 0.469 615 Q N 0.750 120.562 119.800 0.019 0.000 2.079 615 Q HA 0.000 4.343 4.340 0.005 0.000 0.200 615 Q C 2.449 178.547 176.000 0.164 0.000 0.974 615 Q CA 0.954 56.772 55.803 0.025 0.000 0.840 615 Q CB -0.886 27.576 28.738 -0.460 0.000 0.898 615 Q HN 0.428 nan 8.270 nan 0.000 0.430 616 V N 0.338 120.338 119.914 0.143 0.000 2.332 616 V HA -0.222 3.901 4.120 0.005 0.000 0.248 616 V C 2.288 178.507 176.094 0.209 0.000 1.055 616 V CA 2.003 64.404 62.300 0.168 0.000 1.038 616 V CB -1.216 30.700 31.823 0.153 0.000 0.651 616 V HN 0.449 nan 8.190 nan 0.000 0.450 617 G N -0.905 108.047 108.800 0.252 0.000 2.418 617 G HA2 -0.306 3.657 3.960 0.005 0.000 0.217 617 G HA3 -0.306 3.657 3.960 0.005 0.000 0.217 617 G C 1.535 176.691 174.900 0.427 0.000 1.158 617 G CA 0.956 46.276 45.100 0.367 0.000 0.771 617 G HN 0.486 nan 8.290 nan 0.000 0.545 618 F N 1.484 121.534 119.950 0.167 0.000 2.171 618 F HA 0.062 4.592 4.527 0.005 0.000 0.300 618 F C 2.348 178.212 175.800 0.107 0.000 1.090 618 F CA 0.761 58.839 58.000 0.129 0.000 1.293 618 F CB -0.244 38.817 39.000 0.101 0.000 1.013 618 F HN 0.119 nan 8.300 nan 0.000 0.486 619 I N 0.095 120.652 120.570 -0.020 0.000 2.202 619 I HA -0.265 3.908 4.170 0.005 0.000 0.242 619 I C 2.057 178.162 176.117 -0.020 0.000 1.091 619 I CA 1.490 62.715 61.300 -0.124 0.000 1.368 619 I CB -0.599 37.380 38.000 -0.034 0.000 1.058 619 I HN 0.001 nan 8.210 nan 0.000 0.410 620 D N 0.156 120.575 120.400 0.030 0.000 2.123 620 D HA -0.198 4.445 4.640 0.005 0.000 0.196 620 D C 1.838 178.025 176.300 -0.190 0.000 0.992 620 D CA 1.818 55.762 54.000 -0.093 0.000 0.833 620 D CB -0.168 40.535 40.800 -0.162 0.000 0.954 620 D HN 0.413 nan 8.370 nan 0.000 0.455 621 Y N -1.133 119.189 120.300 0.037 0.000 2.481 621 Y HA 0.331 4.885 4.550 0.005 0.000 0.258 621 Y C 1.933 177.819 175.900 -0.024 0.000 1.103 621 Y CA 0.033 58.153 58.100 0.033 0.000 1.287 621 Y CB 0.763 39.260 38.460 0.062 0.000 1.108 621 Y HN -0.100 nan 8.280 nan 0.000 0.529 622 I N -2.819 117.748 120.570 -0.005 0.000 3.990 622 I HA -0.045 4.128 4.170 0.005 0.000 0.275 622 I C 1.549 177.545 176.117 -0.202 0.000 1.157 622 I CA 0.246 61.419 61.300 -0.211 0.000 1.338 622 I CB 0.150 37.794 38.000 -0.594 0.000 1.588 622 I HN -0.252 nan 8.210 nan 0.000 0.441 623 V N 0.952 120.665 119.914 -0.336 0.000 2.407 623 V HA -0.237 3.887 4.120 0.005 0.000 0.245 623 V C 2.346 178.509 176.094 0.115 0.000 1.041 623 V CA 2.021 64.211 62.300 -0.183 0.000 1.040 623 V CB -0.853 30.710 31.823 -0.433 0.000 0.671 623 V HN 0.484 nan 8.190 nan 0.000 0.455 624 H N 0.770 119.822 119.070 -0.029 0.000 2.333 624 H HA -0.072 4.487 4.556 0.005 0.000 0.302 624 H C -0.137 175.238 175.328 0.077 0.000 1.075 624 H CA 1.719 57.789 56.048 0.037 0.000 1.348 624 H CB -0.641 29.107 29.762 -0.024 0.000 1.393 624 H HN 0.330 nan 8.280 nan 0.000 0.509 625 P HA -0.163 nan 4.420 nan 0.000 0.215 625 P C 1.937 179.217 177.300 -0.033 0.000 1.157 625 P CA 0.907 63.956 63.100 -0.085 0.000 0.868 625 P CB -0.219 31.498 31.700 0.028 0.000 0.788 626 L N -1.776 119.467 121.223 0.034 0.000 2.042 626 L HA -0.105 4.238 4.340 0.005 0.000 0.210 626 L C 2.065 178.880 176.870 -0.091 0.000 1.076 626 L CA 1.846 56.674 54.840 -0.020 0.000 0.749 626 L CB -1.315 40.741 42.059 -0.005 0.000 0.893 626 L HN -0.044 nan 8.230 nan 0.000 0.432 627 W N -0.041 121.242 121.300 -0.027 0.000 2.518 627 W HA -0.027 4.636 4.660 0.005 0.000 0.273 627 W C 2.631 179.161 176.519 0.019 0.000 1.247 627 W CA 1.089 58.441 57.345 0.012 0.000 1.288 627 W CB 0.002 29.447 29.460 -0.026 0.000 1.107 627 W HN 0.250 nan 8.180 nan 0.000 0.586 628 E N -0.332 119.912 120.200 0.073 0.000 2.077 628 E HA -0.186 4.167 4.350 0.005 0.000 0.193 628 E C 1.856 178.459 176.600 0.004 0.000 0.989 628 E CA 1.949 58.324 56.400 -0.042 0.000 0.800 628 E CB -0.062 29.466 29.700 -0.287 0.000 0.746 628 E HN 0.068 nan 8.360 nan 0.000 0.452 629 T N 0.582 115.138 114.554 0.002 0.000 2.821 629 T HA -0.161 4.193 4.350 0.005 0.000 0.267 629 T C 1.234 175.944 174.700 0.017 0.000 1.046 629 T CA 1.010 63.108 62.100 -0.002 0.000 1.139 629 T CB -0.355 68.510 68.868 -0.005 0.000 0.871 629 T HN 0.438 nan 8.240 nan 0.000 0.454 630 W N 2.152 123.380 121.300 -0.121 0.000 2.409 630 W HA -0.007 4.656 4.660 0.006 0.000 0.299 630 W C 2.411 178.898 176.519 -0.053 0.000 1.203 630 W CA 1.007 58.267 57.345 -0.141 0.000 1.298 630 W CB -0.502 28.766 29.460 -0.321 0.000 1.127 630 W HN 0.296 nan 8.180 nan 0.000 0.528 631 A N 0.579 123.470 122.820 0.119 0.000 1.940 631 A HA -0.282 4.041 4.320 0.005 0.000 0.219 631 A C 1.834 179.357 177.584 -0.101 0.000 1.176 631 A CA 2.242 54.299 52.037 0.033 0.000 0.631 631 A CB -1.183 17.887 19.000 0.117 0.000 0.814 631 A HN 0.353 nan 8.150 nan 0.000 0.446 632 D N -0.256 120.089 120.400 -0.091 0.000 2.097 632 D HA -0.141 4.502 4.640 0.005 0.000 0.197 632 D C 1.867 178.061 176.300 -0.177 0.000 0.984 632 D CA 1.404 55.340 54.000 -0.107 0.000 0.826 632 D CB -0.357 40.398 40.800 -0.074 0.000 0.973 632 D HN 0.242 nan 8.370 nan 0.000 0.460 633 L N 0.726 121.798 121.223 -0.253 0.000 2.043 633 L HA -0.169 4.174 4.340 0.005 0.000 0.212 633 L C 2.008 178.650 176.870 -0.380 0.000 1.075 633 L CA 1.995 56.635 54.840 -0.334 0.000 0.752 633 L CB -0.375 41.407 42.059 -0.461 0.000 0.891 633 L HN 0.171 nan 8.230 nan 0.000 0.432 634 V N -2.040 117.587 119.914 -0.478 0.000 3.214 634 V HA 0.208 4.331 4.120 0.005 0.000 0.330 634 V C 0.665 176.628 176.094 -0.218 0.000 1.403 634 V CA -0.287 61.771 62.300 -0.403 0.000 1.143 634 V CB -1.145 30.330 31.823 -0.581 0.000 1.098 634 V HN 0.593 nan 8.190 nan 0.000 0.463 635 Q N 1.897 121.595 119.800 -0.171 0.000 2.386 635 Q HA 0.209 4.552 4.340 0.005 0.000 0.282 635 Q C -1.529 174.420 176.000 -0.085 0.000 1.050 635 Q CA -0.607 55.135 55.803 -0.102 0.000 0.918 635 Q CB 0.210 28.899 28.738 -0.081 0.000 1.266 635 Q HN 0.402 nan 8.270 nan 0.000 0.423 636 P HA 0.066 nan 4.420 nan 0.000 0.255 636 P C -0.571 176.708 177.300 -0.036 0.000 1.301 636 P CA 0.074 63.148 63.100 -0.043 0.000 0.817 636 P CB 0.244 31.924 31.700 -0.033 0.000 1.259 637 D N 0.422 120.797 120.400 -0.042 0.000 2.398 637 D HA 0.339 4.983 4.640 0.005 0.000 0.247 637 D C 1.122 177.429 176.300 0.012 0.000 1.227 637 D CA 0.770 54.759 54.000 -0.018 0.000 0.980 637 D CB 0.714 41.511 40.800 -0.004 0.000 1.106 637 D HN 0.041 nan 8.370 nan 0.000 0.493 638 A N 0.637 123.469 122.820 0.019 0.000 3.396 638 A HA -0.283 4.040 4.320 0.005 0.000 0.267 638 A C 1.507 179.085 177.584 -0.011 0.000 1.139 638 A CA 1.820 53.885 52.037 0.046 0.000 1.115 638 A CB -2.153 17.041 19.000 0.324 0.000 1.133 638 A HN 0.505 nan 8.150 nan 0.000 0.920 639 Q N 0.123 119.909 119.800 -0.023 0.000 2.137 639 Q HA -0.005 4.338 4.340 0.005 0.000 0.198 639 Q C 1.442 177.415 176.000 -0.046 0.000 0.960 639 Q CA 2.263 58.055 55.803 -0.019 0.000 0.847 639 Q CB -0.302 28.429 28.738 -0.011 0.000 0.915 639 Q HN 0.776 nan 8.270 nan 0.000 0.448 640 D N -0.727 119.631 120.400 -0.071 0.000 2.144 640 D HA -0.103 4.540 4.640 0.005 0.000 0.200 640 D C 1.664 177.888 176.300 -0.128 0.000 0.978 640 D CA 1.040 54.995 54.000 -0.076 0.000 0.833 640 D CB -0.064 40.698 40.800 -0.063 0.000 0.961 640 D HN 0.369 nan 8.370 nan 0.000 0.470 641 I N -0.150 120.277 120.570 -0.238 0.000 2.163 641 I HA -0.235 3.938 4.170 0.005 0.000 0.243 641 I C 2.085 178.033 176.117 -0.281 0.000 1.085 641 I CA 0.508 61.571 61.300 -0.396 0.000 1.347 641 I CB -0.158 37.410 38.000 -0.719 0.000 1.044 641 I HN 0.177 nan 8.210 nan 0.000 0.408 642 L N 0.383 121.514 121.223 -0.154 0.000 2.141 642 L HA -0.188 4.155 4.340 0.005 0.000 0.209 642 L C 1.908 178.761 176.870 -0.028 0.000 1.094 642 L CA 1.876 56.689 54.840 -0.045 0.000 0.763 642 L CB -0.898 41.191 42.059 0.051 0.000 0.908 642 L HN 0.194 nan 8.230 nan 0.000 0.437 643 D N -1.599 118.779 120.400 -0.036 0.000 2.149 643 D HA -0.104 4.539 4.640 0.005 0.000 0.201 643 D C 2.021 178.308 176.300 -0.021 0.000 0.972 643 D CA 1.464 55.452 54.000 -0.019 0.000 0.835 643 D CB -0.027 40.766 40.800 -0.012 0.000 0.966 643 D HN 0.269 nan 8.370 nan 0.000 0.476 644 T N 1.495 116.026 114.554 -0.039 0.000 2.788 644 T HA -0.130 4.223 4.350 0.005 0.000 0.268 644 T C 1.890 176.574 174.700 -0.027 0.000 1.044 644 T CA 0.395 62.483 62.100 -0.020 0.000 1.139 644 T CB -0.274 68.585 68.868 -0.016 0.000 0.867 644 T HN 0.023 nan 8.240 nan 0.000 0.454 645 L N 1.604 122.776 121.223 -0.084 0.000 2.043 645 L HA -0.116 4.227 4.340 0.005 0.000 0.212 645 L C 2.199 179.046 176.870 -0.039 0.000 1.075 645 L CA 1.825 56.604 54.840 -0.101 0.000 0.752 645 L CB -0.737 41.240 42.059 -0.136 0.000 0.891 645 L HN 0.280 nan 8.230 nan 0.000 0.432 646 E N -0.795 119.384 120.200 -0.035 0.000 2.072 646 E HA -0.199 4.155 4.350 0.005 0.000 0.191 646 E C 1.841 178.468 176.600 0.045 0.000 0.985 646 E CA 1.203 57.588 56.400 -0.025 0.000 0.801 646 E CB -0.167 29.509 29.700 -0.041 0.000 0.750 646 E HN 0.516 nan 8.360 nan 0.000 0.452 647 D N 0.675 121.110 120.400 0.059 0.000 2.116 647 D HA -0.162 4.481 4.640 0.005 0.000 0.193 647 D C 1.658 178.076 176.300 0.196 0.000 0.998 647 D CA 1.029 55.093 54.000 0.107 0.000 0.836 647 D CB -0.403 40.445 40.800 0.080 0.000 0.951 647 D HN 0.086 nan 8.370 nan 0.000 0.449 648 N N 0.574 119.396 118.700 0.204 0.000 2.058 648 N HA -0.136 4.607 4.740 0.005 0.000 0.191 648 N C 1.744 177.562 175.510 0.513 0.000 1.037 648 N CA 0.568 53.846 53.050 0.381 0.000 0.848 648 N CB -0.371 38.325 38.487 0.349 0.000 1.021 648 N HN 0.175 nan 8.380 nan 0.000 0.422 649 R N 0.955 121.648 120.500 0.322 0.000 2.096 649 R HA -0.102 4.241 4.340 0.005 0.000 0.240 649 R C 1.030 177.489 176.300 0.265 0.000 1.139 649 R CA 1.467 57.731 56.100 0.274 0.000 0.952 649 R CB -0.197 30.164 30.300 0.102 0.000 0.854 649 R HN 0.253 nan 8.270 nan 0.000 0.436 650 N N -0.330 118.495 118.700 0.208 0.000 2.270 650 N HA -0.163 4.580 4.740 0.005 0.000 0.181 650 N C 1.224 176.843 175.510 0.182 0.000 1.016 650 N CA 1.077 54.220 53.050 0.155 0.000 0.870 650 N CB -0.549 38.001 38.487 0.105 0.000 0.979 650 N HN 0.345 nan 8.380 nan 0.000 0.431 651 W N 1.036 122.387 121.300 0.085 0.000 2.355 651 W HA -0.164 4.499 4.660 0.005 0.000 0.309 651 W C 1.691 178.209 176.519 -0.002 0.000 1.206 651 W CA 1.297 58.654 57.345 0.020 0.000 1.284 651 W CB -0.581 28.871 29.460 -0.013 0.000 1.145 651 W HN 0.032 nan 8.180 nan 0.000 0.502 652 Y N 0.354 120.802 120.300 0.246 0.000 2.293 652 Y HA -0.249 4.304 4.550 0.005 0.000 0.291 652 Y C 2.783 178.645 175.900 -0.063 0.000 1.137 652 Y CA 2.245 60.379 58.100 0.056 0.000 1.202 652 Y CB -0.945 37.654 38.460 0.232 0.000 0.990 652 Y HN 0.133 nan 8.280 nan 0.000 0.537 653 Q N 0.022 119.901 119.800 0.131 0.000 2.046 653 Q HA -0.209 4.134 4.340 0.005 0.000 0.200 653 Q C 2.452 178.416 176.000 -0.059 0.000 0.975 653 Q CA 2.100 57.931 55.803 0.047 0.000 0.836 653 Q CB -0.232 28.543 28.738 0.061 0.000 0.896 653 Q HN 0.484 nan 8.270 nan 0.000 0.428 654 S N -0.307 115.316 115.700 -0.129 0.000 2.440 654 S HA -0.112 4.361 4.470 0.005 0.000 0.238 654 S C 1.587 176.015 174.600 -0.287 0.000 1.010 654 S CA 1.041 59.123 58.200 -0.198 0.000 0.972 654 S CB -0.102 62.955 63.200 -0.238 0.000 0.774 654 S HN 0.389 nan 8.310 nan 0.000 0.501 655 M N 0.888 120.246 119.600 -0.403 0.000 2.493 655 M HA 0.435 4.918 4.480 0.005 0.000 0.244 655 M C -0.194 175.990 176.300 -0.194 0.000 1.182 655 M CA 0.031 55.085 55.300 -0.409 0.000 0.981 655 M CB -0.569 31.589 32.600 -0.737 0.000 1.551 655 M HN 0.301 nan 8.290 nan 0.000 0.476 656 I N 3.095 123.600 120.570 -0.108 0.000 2.322 656 I HA 0.154 4.327 4.170 0.005 0.000 0.292 656 I C -1.831 174.263 176.117 -0.038 0.000 1.060 656 I CA -1.623 59.656 61.300 -0.036 0.000 1.309 656 I CB 0.863 38.865 38.000 0.004 0.000 1.415 656 I HN -0.049 nan 8.210 nan 0.000 0.492 657 P HA 0.122 nan 4.420 nan 0.000 0.271 657 P C -0.531 176.763 177.300 -0.009 0.000 1.226 657 P CA -0.041 63.045 63.100 -0.024 0.000 0.765 657 P CB 0.550 32.240 31.700 -0.017 0.000 0.835 658 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 658 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 658 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 658 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 658 Q HN 0.000 nan 8.270 nan 0.000 0.481