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 3n2r_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.614 176.300 0.523 0.000 0.893 299 R CA 0.000 56.280 56.100 0.300 0.000 0.921 299 R CB 0.000 30.446 30.300 0.243 0.000 0.687 300 F N 2.507 122.519 119.950 0.103 0.000 2.404 300 F HA 0.509 3.756 4.527 -2.133 0.000 0.345 300 F C 0.091 175.947 175.800 0.094 0.000 1.110 300 F CA -0.476 57.599 58.000 0.124 0.000 1.130 300 F CB 1.054 40.089 39.000 0.059 0.000 1.129 300 F HN -0.056 nan 8.300 nan 0.000 0.500 301 L N 4.152 125.500 121.223 0.207 0.000 2.362 301 L HA 0.502 3.561 4.340 -2.134 0.000 0.271 301 L C -0.307 176.608 176.870 0.076 0.000 1.002 301 L CA -0.933 53.943 54.840 0.061 0.000 0.818 301 L CB 2.095 44.063 42.059 -0.151 0.000 1.298 301 L HN 0.443 nan 8.230 nan 0.000 0.420 302 K N 2.523 122.953 120.400 0.049 0.000 2.164 302 K HA 0.649 3.689 4.320 -2.134 0.000 0.258 302 K C -0.965 175.636 176.600 0.002 0.000 0.951 302 K CA -0.697 55.605 56.287 0.024 0.000 0.844 302 K CB 2.785 35.291 32.500 0.010 0.000 1.099 302 K HN 0.414 nan 8.250 nan 0.000 0.435 303 V N -0.669 119.214 119.914 -0.051 0.000 2.604 303 V HA 0.547 3.387 4.120 -2.134 0.000 0.305 303 V C -0.598 175.424 176.094 -0.119 0.000 1.043 303 V CA -0.991 61.276 62.300 -0.055 0.000 0.888 303 V CB 1.597 33.391 31.823 -0.049 0.000 0.995 303 V HN 0.754 nan 8.190 nan 0.000 0.429 304 K N 3.535 123.875 120.400 -0.101 0.000 2.207 304 K HA 0.446 3.485 4.320 -2.134 0.000 0.255 304 K C -0.616 175.874 176.600 -0.183 0.000 0.941 304 K CA -0.679 55.458 56.287 -0.250 0.000 0.825 304 K CB 1.624 33.815 32.500 -0.515 0.000 1.119 304 K HN 0.905 nan 8.250 nan 0.000 0.430 305 N N 3.894 122.485 118.700 -0.180 0.000 2.422 305 N HA 0.081 3.540 4.740 -2.134 0.000 0.266 305 N C -0.306 175.153 175.510 -0.085 0.000 1.007 305 N CA -0.273 52.767 53.050 -0.016 0.000 0.941 305 N CB 0.498 39.000 38.487 0.025 0.000 1.115 305 N HN 0.684 nan 8.380 nan 0.000 0.492 306 W N 2.027 123.399 121.300 0.121 0.000 3.047 306 W HA 0.149 3.529 4.660 -2.134 0.000 0.250 306 W C 2.028 178.592 176.519 0.076 0.000 1.314 306 W CA -0.159 57.251 57.345 0.108 0.000 1.540 306 W CB 0.382 29.930 29.460 0.146 0.000 1.127 306 W HN 0.657 nan 8.180 nan 0.000 0.679 307 E N -0.320 119.996 120.200 0.194 0.000 2.166 307 E HA -0.109 2.961 4.350 -2.134 0.000 0.192 307 E C 1.863 178.468 176.600 0.008 0.000 0.967 307 E CA 1.664 58.077 56.400 0.020 0.000 0.840 307 E CB 0.184 29.824 29.700 -0.100 0.000 0.795 307 E HN 0.217 nan 8.360 nan 0.000 0.470 308 T N -3.044 111.513 114.554 0.005 0.000 3.003 308 T HA 0.120 3.189 4.350 -2.134 0.000 0.261 308 T C 0.378 175.044 174.700 -0.056 0.000 1.003 308 T CA 0.347 62.435 62.100 -0.020 0.000 0.917 308 T CB 0.416 69.277 68.868 -0.012 0.000 1.084 308 T HN 0.001 nan 8.240 nan 0.000 0.522 309 D N 0.167 120.507 120.400 -0.100 0.000 2.978 309 D HA -0.128 3.232 4.640 -2.134 0.000 0.205 309 D C -0.015 176.185 176.300 -0.166 0.000 1.093 309 D CA 0.637 54.535 54.000 -0.170 0.000 1.006 309 D CB -1.865 38.860 40.800 -0.126 0.000 1.116 309 D HN 0.463 nan 8.370 nan 0.000 0.419 310 V N 1.299 121.138 119.914 -0.126 0.000 2.540 310 V HA 0.103 2.942 4.120 -2.134 0.000 0.297 310 V C 0.919 176.917 176.094 -0.160 0.000 1.024 310 V CA 0.071 62.300 62.300 -0.119 0.000 1.105 310 V CB 1.446 33.216 31.823 -0.088 0.000 0.938 310 V HN -0.051 nan 8.190 nan 0.000 0.482 311 V N 7.238 127.061 119.914 -0.151 0.000 2.435 311 V HA 0.515 3.355 4.120 -2.134 0.000 0.290 311 V C -0.037 175.963 176.094 -0.157 0.000 1.030 311 V CA -0.511 61.692 62.300 -0.161 0.000 0.881 311 V CB 1.581 33.323 31.823 -0.135 0.000 0.983 311 V HN 0.623 nan 8.190 nan 0.000 0.445 312 L N 3.256 124.343 121.223 -0.228 0.000 2.333 312 L HA 0.688 3.747 4.340 -2.134 0.000 0.269 312 L C 0.030 176.815 176.870 -0.142 0.000 1.010 312 L CA -0.426 54.247 54.840 -0.277 0.000 0.818 312 L CB 2.421 44.033 42.059 -0.745 0.000 1.306 312 L HN 0.534 nan 8.230 nan 0.000 0.430 313 T N 0.026 114.606 114.554 0.044 0.000 2.797 313 T HA 0.233 3.303 4.350 -2.134 0.000 0.279 313 T C -0.917 173.954 174.700 0.286 0.000 0.991 313 T CA -0.436 61.746 62.100 0.137 0.000 0.979 313 T CB 1.423 70.363 68.868 0.120 0.000 0.943 313 T HN 0.438 nan 8.240 nan 0.000 0.444 314 D N 2.029 122.582 120.400 0.256 0.000 2.303 314 D HA 0.259 3.619 4.640 -2.134 0.000 0.236 314 D C 0.768 177.081 176.300 0.021 0.000 1.068 314 D CA -0.383 53.751 54.000 0.224 0.000 0.830 314 D CB 1.621 42.613 40.800 0.319 0.000 1.109 314 D HN 0.639 nan 8.370 nan 0.000 0.496 315 T N 0.947 115.376 114.554 -0.208 0.000 2.959 315 T HA -0.020 3.050 4.350 -2.134 0.000 0.254 315 T C 1.807 176.244 174.700 -0.438 0.000 1.003 315 T CA -0.229 61.585 62.100 -0.477 0.000 0.950 315 T CB 0.131 68.587 68.868 -0.687 0.000 1.090 315 T HN 0.248 nan 8.240 nan 0.000 0.503 316 L N 3.019 124.071 121.223 -0.284 0.000 2.201 316 L HA -0.051 3.008 4.340 -2.134 0.000 0.212 316 L C 2.592 179.237 176.870 -0.375 0.000 1.105 316 L CA 1.786 56.477 54.840 -0.249 0.000 0.775 316 L CB -0.851 41.129 42.059 -0.131 0.000 0.913 316 L HN 0.564 nan 8.230 nan 0.000 0.440 317 H N -0.907 117.759 119.070 -0.674 0.000 2.457 317 H HA -0.171 3.104 4.556 -2.134 0.000 0.297 317 H C 1.916 176.940 175.328 -0.506 0.000 1.092 317 H CA 1.715 57.097 56.048 -1.111 0.000 1.309 317 H CB -0.786 28.289 29.762 -1.144 0.000 1.382 317 H HN 0.450 nan 8.280 nan 0.000 0.535 318 L N 0.649 121.322 121.223 -0.917 0.000 2.191 318 L HA -0.135 2.925 4.340 -2.134 0.000 0.212 318 L C 2.516 179.219 176.870 -0.277 0.000 1.103 318 L CA 0.968 55.481 54.840 -0.546 0.000 0.769 318 L CB -0.276 41.483 42.059 -0.500 0.000 0.908 318 L HN 0.123 nan 8.230 nan 0.000 0.438 319 K N -0.039 120.215 120.400 -0.243 0.000 2.097 319 K HA -0.048 2.992 4.320 -2.134 0.000 0.205 319 K C 1.244 177.804 176.600 -0.067 0.000 1.050 319 K CA 0.455 56.669 56.287 -0.122 0.000 0.938 319 K CB -0.578 31.869 32.500 -0.087 0.000 0.718 319 K HN 0.210 nan 8.250 nan 0.000 0.442 320 S N 0.688 116.350 115.700 -0.063 0.000 2.643 320 S HA -0.115 3.075 4.470 -2.134 0.000 0.310 320 S C 1.113 175.724 174.600 0.017 0.000 1.253 320 S CA 0.781 58.996 58.200 0.025 0.000 1.047 320 S CB 0.415 63.653 63.200 0.063 0.000 0.767 320 S HN 0.402 nan 8.310 nan 0.000 0.498 321 T N 4.473 119.049 114.554 0.037 0.000 3.098 321 T HA 0.314 3.384 4.350 -2.134 0.000 0.246 321 T C 0.552 175.272 174.700 0.032 0.000 0.983 321 T CA -0.068 62.048 62.100 0.026 0.000 1.094 321 T CB -0.182 68.700 68.868 0.023 0.000 1.035 321 T HN 0.568 nan 8.240 nan 0.000 0.456 322 L N 2.227 123.472 121.223 0.038 0.000 2.472 322 L HA 0.378 3.438 4.340 -2.134 0.000 0.260 322 L C 0.354 177.250 176.870 0.045 0.000 1.209 322 L CA -0.219 54.642 54.840 0.035 0.000 0.817 322 L CB 0.349 42.424 42.059 0.026 0.000 1.106 322 L HN 0.267 nan 8.230 nan 0.000 0.479 323 E N -0.700 119.523 120.200 0.039 0.000 2.250 323 E HA 0.157 3.227 4.350 -2.134 0.000 0.269 323 E C 0.382 177.010 176.600 0.047 0.000 1.018 323 E CA -0.084 56.342 56.400 0.044 0.000 0.873 323 E CB 1.431 31.154 29.700 0.037 0.000 1.134 323 E HN 0.707 nan 8.360 nan 0.000 0.403 324 T N -1.497 113.089 114.554 0.053 0.000 3.057 324 T HA 0.208 3.278 4.350 -2.134 0.000 0.254 324 T C 1.424 176.154 174.700 0.050 0.000 1.094 324 T CA 0.388 62.521 62.100 0.055 0.000 1.088 324 T CB 0.196 69.103 68.868 0.066 0.000 0.934 324 T HN 0.769 nan 8.240 nan 0.000 0.497 325 G N 0.540 109.368 108.800 0.047 0.000 2.241 325 G HA2 -0.271 2.409 3.960 -2.134 0.000 0.244 325 G HA3 -0.271 2.409 3.960 -2.134 0.000 0.244 325 G C 0.361 175.289 174.900 0.046 0.000 0.998 325 G CA -0.116 45.012 45.100 0.047 0.000 0.621 325 G HN 0.759 nan 8.290 nan 0.000 0.519 326 C N 1.665 120.992 119.300 0.046 0.000 2.520 326 C HA 0.816 3.996 4.460 -2.134 0.000 0.376 326 C C 1.133 176.144 174.990 0.036 0.000 1.268 326 C CA 0.572 59.615 59.018 0.041 0.000 2.414 326 C CB 0.846 28.608 27.740 0.037 0.000 2.521 326 C HN 0.996 nan 8.230 nan 0.000 0.618 327 T N -1.480 113.093 114.554 0.032 0.000 2.831 327 T HA 0.389 3.459 4.350 -2.134 0.000 0.287 327 T C 0.428 175.111 174.700 -0.028 0.000 1.070 327 T CA -0.476 61.635 62.100 0.017 0.000 1.010 327 T CB 1.007 69.907 68.868 0.054 0.000 1.264 327 T HN 0.526 nan 8.240 nan 0.000 0.532 328 E N -0.250 119.885 120.200 -0.108 0.000 2.209 328 E HA -0.110 2.960 4.350 -2.134 0.000 0.196 328 E C 1.662 178.101 176.600 -0.268 0.000 0.993 328 E CA 1.388 57.654 56.400 -0.223 0.000 0.819 328 E CB -0.175 29.313 29.700 -0.354 0.000 0.745 328 E HN 0.579 nan 8.360 nan 0.000 0.477 329 H N -1.497 117.580 119.070 0.012 0.000 2.595 329 H HA 0.336 3.611 4.556 -2.134 0.000 0.265 329 H C 0.297 175.630 175.328 0.009 0.000 0.953 329 H CA 0.310 56.364 56.048 0.009 0.000 1.197 329 H CB 0.923 30.691 29.762 0.010 0.000 1.438 329 H HN 0.109 nan 8.280 nan 0.000 0.531 330 I N 0.443 121.076 120.570 0.106 0.000 2.692 330 I HA 0.180 3.070 4.170 -2.134 0.000 0.293 330 I C -1.138 175.006 176.117 0.045 0.000 1.200 330 I CA -0.719 60.623 61.300 0.070 0.000 1.036 330 I CB 2.180 40.222 38.000 0.071 0.000 1.258 330 I HN 0.007 nan 8.210 nan 0.000 0.421 331 C N 7.629 126.949 119.300 0.034 0.000 2.295 331 C HA 0.523 3.703 4.460 -2.134 0.000 0.331 331 C C 0.822 175.834 174.990 0.037 0.000 1.280 331 C CA -0.477 58.558 59.018 0.029 0.000 1.746 331 C CB 0.452 28.201 27.740 0.014 0.000 2.328 331 C HN 0.870 nan 8.230 nan 0.000 0.521 332 M N 4.710 124.337 119.600 0.045 0.000 2.560 332 M HA 0.181 3.381 4.480 -2.134 0.000 0.297 332 M C 1.873 178.213 176.300 0.067 0.000 1.201 332 M CA 0.104 55.437 55.300 0.054 0.000 0.973 332 M CB 0.126 32.758 32.600 0.054 0.000 1.401 332 M HN 1.036 nan 8.290 nan 0.000 0.497 333 G N 1.060 109.899 108.800 0.065 0.000 2.485 333 G HA2 -0.233 2.447 3.960 -2.134 0.000 0.221 333 G HA3 -0.233 2.447 3.960 -2.134 0.000 0.221 333 G C 1.393 176.367 174.900 0.124 0.000 1.115 333 G CA 1.565 46.716 45.100 0.086 0.000 0.751 333 G HN 0.583 nan 8.290 nan 0.000 0.567 334 S N -0.485 115.281 115.700 0.111 0.000 2.554 334 S HA 0.383 3.573 4.470 -2.134 0.000 0.226 334 S C 0.587 175.269 174.600 0.136 0.000 0.980 334 S CA -0.674 57.608 58.200 0.137 0.000 0.939 334 S CB 0.210 63.473 63.200 0.106 0.000 0.832 334 S HN 0.025 nan 8.310 nan 0.000 0.486 335 I N 2.367 123.008 120.570 0.119 0.000 2.496 335 I HA 0.238 3.128 4.170 -2.134 0.000 0.285 335 I C 1.468 177.673 176.117 0.146 0.000 1.080 335 I CA -0.124 61.241 61.300 0.110 0.000 1.404 335 I CB 0.459 38.508 38.000 0.082 0.000 1.403 335 I HN 0.292 nan 8.210 nan 0.000 0.539 336 M N 6.608 126.298 119.600 0.149 0.000 2.132 336 M HA -0.007 3.193 4.480 -2.134 0.000 0.263 336 M C 0.287 176.660 176.300 0.122 0.000 1.065 336 M CA 1.972 57.384 55.300 0.188 0.000 1.122 336 M CB 0.178 32.870 32.600 0.153 0.000 1.365 336 M HN 0.464 nan 8.290 nan 0.000 0.411 337 L N 1.505 122.769 121.223 0.068 0.000 2.433 337 L HA 0.463 3.523 4.340 -2.134 0.000 0.256 337 L C -2.212 174.701 176.870 0.072 0.000 1.063 337 L CA -1.664 53.216 54.840 0.066 0.000 0.922 337 L CB 0.107 42.156 42.059 -0.017 0.000 1.238 337 L HN 0.124 nan 8.230 nan 0.000 0.466 351 K N 0.229 120.649 120.400 0.033 0.000 2.057 351 K HA -0.068 2.972 4.320 -2.134 0.000 0.206 351 K C 1.274 177.910 176.600 0.061 0.000 1.050 351 K CA 1.525 57.839 56.287 0.045 0.000 0.935 351 K CB -0.198 32.318 32.500 0.027 0.000 0.715 351 K HN 0.463 nan 8.250 nan 0.000 0.439 352 D N 1.175 121.603 120.400 0.048 0.000 2.182 352 D HA -0.153 3.207 4.640 -2.134 0.000 0.201 352 D C 1.838 178.182 176.300 0.074 0.000 0.986 352 D CA 1.201 55.235 54.000 0.057 0.000 0.847 352 D CB 0.027 40.850 40.800 0.038 0.000 0.942 352 D HN 0.262 nan 8.370 nan 0.000 0.467 353 Q N -0.717 119.120 119.800 0.062 0.000 2.230 353 Q HA -0.035 3.025 4.340 -2.134 0.000 0.202 353 Q C 1.882 177.927 176.000 0.074 0.000 0.963 353 Q CA 0.350 56.188 55.803 0.058 0.000 0.866 353 Q CB 0.099 28.861 28.738 0.041 0.000 0.931 353 Q HN 0.227 nan 8.270 nan 0.000 0.452 354 L N -0.390 120.893 121.223 0.100 0.000 2.179 354 L HA -0.022 3.038 4.340 -2.134 0.000 0.208 354 L C 1.827 178.785 176.870 0.146 0.000 1.096 354 L CA 1.306 56.221 54.840 0.125 0.000 0.779 354 L CB -0.337 41.812 42.059 0.149 0.000 0.922 354 L HN 0.084 nan 8.230 nan 0.000 0.443 355 F N 1.632 121.585 119.950 0.005 0.000 2.186 355 F HA -0.001 3.245 4.527 -2.134 0.000 0.299 355 F C -0.572 175.225 175.800 -0.006 0.000 1.090 355 F CA 0.892 58.877 58.000 -0.025 0.000 1.307 355 F CB -1.455 37.522 39.000 -0.038 0.000 1.019 355 F HN 0.158 nan 8.300 nan 0.000 0.489 356 P HA -0.190 nan 4.420 nan 0.000 0.215 356 P C 2.133 179.355 177.300 -0.130 0.000 1.153 356 P CA 1.708 64.734 63.100 -0.123 0.000 0.853 356 P CB -0.193 31.501 31.700 -0.009 0.000 0.788 357 L N -0.469 120.726 121.223 -0.048 0.000 2.017 357 L HA -0.165 2.895 4.340 -2.134 0.000 0.208 357 L C 2.814 179.692 176.870 0.013 0.000 1.073 357 L CA 1.779 56.622 54.840 0.004 0.000 0.745 357 L CB -1.372 40.711 42.059 0.039 0.000 0.894 357 L HN -0.062 nan 8.230 nan 0.000 0.432 358 A N -0.035 122.751 122.820 -0.056 0.000 1.883 358 A HA -0.269 2.771 4.320 -2.134 0.000 0.217 358 A C 2.420 179.916 177.584 -0.146 0.000 1.186 358 A CA 2.069 54.049 52.037 -0.094 0.000 0.624 358 A CB -0.538 18.241 19.000 -0.367 0.000 0.822 358 A HN 0.323 nan 8.150 nan 0.000 0.444 359 K N -0.383 119.748 120.400 -0.449 0.000 2.009 359 K HA -0.241 2.798 4.320 -2.134 0.000 0.210 359 K C 2.160 178.698 176.600 -0.103 0.000 1.049 359 K CA 1.830 57.877 56.287 -0.400 0.000 0.929 359 K CB -0.258 31.866 32.500 -0.628 0.000 0.714 359 K HN 0.628 nan 8.250 nan 0.000 0.440 360 E N -0.234 119.936 120.200 -0.051 0.000 2.070 360 E HA -0.239 2.831 4.350 -2.134 0.000 0.197 360 E C 1.969 178.637 176.600 0.114 0.000 1.004 360 E CA 1.526 57.951 56.400 0.041 0.000 0.805 360 E CB -0.243 29.484 29.700 0.046 0.000 0.744 360 E HN 0.355 nan 8.360 nan 0.000 0.451 361 F N 1.265 121.226 119.950 0.018 0.000 2.075 361 F HA -0.167 3.080 4.527 -2.133 0.000 0.297 361 F C 2.105 177.956 175.800 0.086 0.000 1.113 361 F CA 1.460 59.501 58.000 0.069 0.000 1.218 361 F CB -0.357 38.696 39.000 0.089 0.000 0.984 361 F HN -0.017 nan 8.300 nan 0.000 0.472 362 L N -0.021 121.205 121.223 0.006 0.000 2.083 362 L HA -0.218 2.842 4.340 -2.134 0.000 0.209 362 L C 2.164 179.041 176.870 0.013 0.000 1.083 362 L CA 1.316 56.158 54.840 0.005 0.000 0.752 362 L CB -0.908 41.265 42.059 0.189 0.000 0.899 362 L HN 0.106 nan 8.230 nan 0.000 0.433 363 D N 0.053 120.482 120.400 0.048 0.000 2.104 363 D HA -0.244 3.116 4.640 -2.134 0.000 0.194 363 D C 2.283 178.611 176.300 0.047 0.000 0.994 363 D CA 1.689 55.750 54.000 0.102 0.000 0.830 363 D CB -0.215 40.728 40.800 0.238 0.000 0.959 363 D HN 0.541 nan 8.370 nan 0.000 0.452 364 Q N -0.660 119.110 119.800 -0.049 0.000 2.123 364 Q HA -0.196 2.864 4.340 -2.134 0.000 0.199 364 Q C 2.217 178.023 176.000 -0.324 0.000 0.966 364 Q CA 0.878 56.619 55.803 -0.104 0.000 0.845 364 Q CB -0.703 28.014 28.738 -0.035 0.000 0.907 364 Q HN 0.372 nan 8.270 nan 0.000 0.439 365 Y N 0.969 120.823 120.300 -0.745 0.000 2.097 365 Y HA -0.293 2.977 4.550 -2.133 0.000 0.282 365 Y C 1.668 177.097 175.900 -0.786 0.000 1.152 365 Y CA 1.825 59.225 58.100 -1.166 0.000 1.136 365 Y CB -0.597 37.079 38.460 -1.307 0.000 0.975 365 Y HN 0.087 nan 8.280 nan 0.000 0.498 366 Y N -0.809 119.102 120.300 -0.648 0.000 2.274 366 Y HA -0.200 3.070 4.550 -2.134 0.000 0.290 366 Y C 3.062 178.722 175.900 -0.401 0.000 1.145 366 Y CA 1.677 59.393 58.100 -0.639 0.000 1.203 366 Y CB -0.727 37.210 38.460 -0.871 0.000 0.984 366 Y HN 0.206 nan 8.280 nan 0.000 0.533 367 S N -0.512 115.123 115.700 -0.108 0.000 2.368 367 S HA -0.203 2.986 4.470 -2.134 0.000 0.225 367 S C 2.360 176.867 174.600 -0.154 0.000 1.030 367 S CA 1.516 59.699 58.200 -0.028 0.000 0.999 367 S CB -0.623 62.569 63.200 -0.013 0.000 0.844 367 S HN 0.608 nan 8.310 nan 0.000 0.459 368 S N 1.863 117.402 115.700 -0.268 0.000 2.419 368 S HA -0.052 3.138 4.470 -2.134 0.000 0.233 368 S C 1.560 176.016 174.600 -0.239 0.000 1.016 368 S CA 1.066 59.144 58.200 -0.204 0.000 0.974 368 S CB -0.937 62.164 63.200 -0.165 0.000 0.786 368 S HN 0.798 nan 8.310 nan 0.000 0.492 369 I N -2.293 118.034 120.570 -0.405 0.000 3.858 369 I HA 0.421 3.311 4.170 -2.134 0.000 0.325 369 I C -0.087 175.920 176.117 -0.183 0.000 1.403 369 I CA -0.677 60.433 61.300 -0.316 0.000 1.169 369 I CB -0.581 37.136 38.000 -0.471 0.000 1.077 369 I HN -0.014 nan 8.210 nan 0.000 0.403 370 K N 1.628 121.952 120.400 -0.126 0.000 3.077 370 K HA -0.207 2.832 4.320 -2.134 0.000 0.264 370 K C 0.386 176.981 176.600 -0.008 0.000 1.008 370 K CA 0.678 56.935 56.287 -0.049 0.000 0.740 370 K CB -1.344 31.134 32.500 -0.038 0.000 1.273 370 K HN 0.584 nan 8.250 nan 0.000 0.477 371 R N 0.203 120.707 120.500 0.006 0.000 2.690 371 R HA 0.179 3.239 4.340 -2.134 0.000 0.419 371 R C -0.389 175.990 176.300 0.132 0.000 1.090 371 R CA -0.468 55.680 56.100 0.079 0.000 1.064 371 R CB 0.342 30.706 30.300 0.106 0.000 1.391 371 R HN 0.178 nan 8.270 nan 0.000 0.586 372 F N 0.459 120.403 119.950 -0.010 0.000 2.543 372 F HA 0.217 3.463 4.527 -2.134 0.000 0.375 372 F C 1.455 177.346 175.800 0.151 0.000 1.075 372 F CA 1.743 59.763 58.000 0.033 0.000 1.225 372 F CB 0.840 39.832 39.000 -0.012 0.000 1.099 372 F HN 0.425 nan 8.300 nan 0.000 0.561 373 G N 3.217 111.967 108.800 -0.084 0.000 2.162 373 G HA2 -0.305 2.374 3.960 -2.134 0.000 0.260 373 G HA3 -0.305 2.374 3.960 -2.134 0.000 0.260 373 G C 0.306 175.163 174.900 -0.072 0.000 0.976 373 G CA 0.384 45.399 45.100 -0.143 0.000 0.655 373 G HN 1.142 nan 8.290 nan 0.000 0.533 374 S N -0.829 114.863 115.700 -0.013 0.000 2.634 374 S HA 0.523 3.713 4.470 -2.134 0.000 0.261 374 S C 1.372 175.924 174.600 -0.081 0.000 1.271 374 S CA 0.563 58.751 58.200 -0.020 0.000 0.985 374 S CB 1.683 64.901 63.200 0.030 0.000 0.968 374 S HN 0.436 nan 8.310 nan 0.000 0.568 375 K N 0.507 120.873 120.400 -0.057 0.000 2.057 375 K HA -0.057 2.983 4.320 -2.134 0.000 0.206 375 K C 2.332 178.881 176.600 -0.086 0.000 1.050 375 K CA 1.204 57.446 56.287 -0.075 0.000 0.935 375 K CB -0.932 31.541 32.500 -0.044 0.000 0.715 375 K HN 0.750 nan 8.250 nan 0.000 0.439 376 A N 0.702 123.498 122.820 -0.040 0.000 1.917 376 A HA -0.275 2.765 4.320 -2.134 0.000 0.219 376 A C 2.045 179.493 177.584 -0.226 0.000 1.182 376 A CA 1.990 54.018 52.037 -0.015 0.000 0.633 376 A CB -1.071 18.010 19.000 0.136 0.000 0.819 376 A HN 0.637 nan 8.150 nan 0.000 0.448 377 H N -1.461 117.236 119.070 -0.620 0.000 2.267 377 H HA -0.156 3.119 4.556 -2.134 0.000 0.297 377 H C 2.094 177.041 175.328 -0.635 0.000 1.080 377 H CA 1.676 57.023 56.048 -1.168 0.000 1.278 377 H CB -0.085 29.143 29.762 -0.890 0.000 1.365 377 H HN 0.338 nan 8.280 nan 0.000 0.489 378 M N 0.949 120.267 119.600 -0.469 0.000 2.108 378 M HA -0.157 3.043 4.480 -2.134 0.000 0.261 378 M C 1.806 177.970 176.300 -0.227 0.000 1.066 378 M CA 1.141 56.205 55.300 -0.394 0.000 1.107 378 M CB -0.939 31.487 32.600 -0.291 0.000 1.356 378 M HN 0.331 nan 8.290 nan 0.000 0.406 379 D N -0.042 120.257 120.400 -0.168 0.000 2.106 379 D HA -0.195 3.164 4.640 -2.134 0.000 0.191 379 D C 2.078 178.341 176.300 -0.061 0.000 0.997 379 D CA 1.543 55.489 54.000 -0.090 0.000 0.834 379 D CB -0.297 40.471 40.800 -0.053 0.000 0.956 379 D HN 0.273 nan 8.370 nan 0.000 0.448 380 R N 0.242 120.703 120.500 -0.065 0.000 2.096 380 R HA -0.101 2.958 4.340 -2.134 0.000 0.235 380 R C 2.182 178.488 176.300 0.011 0.000 1.127 380 R CA 0.907 57.016 56.100 0.015 0.000 0.968 380 R CB -0.730 29.636 30.300 0.109 0.000 0.861 380 R HN 0.115 nan 8.270 nan 0.000 0.440 381 L N 0.972 122.167 121.223 -0.048 0.000 2.046 381 L HA -0.099 2.961 4.340 -2.134 0.000 0.208 381 L C 2.301 179.209 176.870 0.063 0.000 1.077 381 L CA 2.232 57.078 54.840 0.011 0.000 0.747 381 L CB -0.660 41.345 42.059 -0.090 0.000 0.896 381 L HN 0.407 nan 8.230 nan 0.000 0.432 382 E N -0.141 120.048 120.200 -0.019 0.000 2.038 382 E HA -0.308 2.762 4.350 -2.134 0.000 0.195 382 E C 2.132 178.715 176.600 -0.027 0.000 1.000 382 E CA 2.012 58.389 56.400 -0.038 0.000 0.803 382 E CB -0.356 29.310 29.700 -0.057 0.000 0.750 382 E HN 0.558 nan 8.360 nan 0.000 0.448 383 E N -0.470 119.727 120.200 -0.006 0.000 2.077 383 E HA -0.166 2.904 4.350 -2.134 0.000 0.193 383 E C 2.060 178.672 176.600 0.019 0.000 0.989 383 E CA 1.554 57.960 56.400 0.010 0.000 0.800 383 E CB 0.032 29.751 29.700 0.032 0.000 0.746 383 E HN 0.261 nan 8.360 nan 0.000 0.452 384 V N 1.348 121.277 119.914 0.026 0.000 2.379 384 V HA -0.217 2.622 4.120 -2.134 0.000 0.245 384 V C 2.238 178.327 176.094 -0.008 0.000 1.044 384 V CA 1.881 64.173 62.300 -0.014 0.000 1.036 384 V CB -0.784 30.949 31.823 -0.149 0.000 0.664 384 V HN 0.339 nan 8.190 nan 0.000 0.453 385 N N 0.448 119.155 118.700 0.011 0.000 2.104 385 N HA -0.204 3.255 4.740 -2.134 0.000 0.190 385 N C 1.830 177.215 175.510 -0.208 0.000 1.024 385 N CA 1.611 54.494 53.050 -0.279 0.000 0.853 385 N CB -0.181 38.005 38.487 -0.501 0.000 1.008 385 N HN 0.379 nan 8.380 nan 0.000 0.424 386 K N 0.091 120.423 120.400 -0.115 0.000 2.063 386 K HA -0.173 2.866 4.320 -2.134 0.000 0.208 386 K C 1.893 178.469 176.600 -0.040 0.000 1.048 386 K CA 1.280 57.521 56.287 -0.077 0.000 0.928 386 K CB -0.137 32.336 32.500 -0.046 0.000 0.713 386 K HN 0.412 nan 8.250 nan 0.000 0.442 387 E N 0.726 120.923 120.200 -0.004 0.000 2.107 387 E HA -0.112 2.958 4.350 -2.134 0.000 0.191 387 E C 1.991 178.621 176.600 0.051 0.000 0.982 387 E CA 0.543 56.967 56.400 0.040 0.000 0.809 387 E CB 0.094 29.850 29.700 0.093 0.000 0.756 387 E HN 0.206 nan 8.360 nan 0.000 0.459 388 I N 1.312 121.909 120.570 0.045 0.000 2.202 388 I HA -0.233 2.657 4.170 -2.134 0.000 0.242 388 I C 2.365 178.484 176.117 0.004 0.000 1.091 388 I CA 0.943 62.277 61.300 0.057 0.000 1.368 388 I CB -0.222 37.821 38.000 0.072 0.000 1.058 388 I HN 0.078 nan 8.210 nan 0.000 0.410 389 E N 0.209 120.378 120.200 -0.051 0.000 2.171 389 E HA -0.223 2.846 4.350 -2.134 0.000 0.197 389 E C 2.239 178.820 176.600 -0.031 0.000 0.997 389 E CA 1.436 57.799 56.400 -0.061 0.000 0.810 389 E CB -0.143 29.496 29.700 -0.101 0.000 0.738 389 E HN 0.358 nan 8.360 nan 0.000 0.467 390 S N -0.567 115.123 115.700 -0.017 0.000 2.384 390 S HA -0.052 3.138 4.470 -2.134 0.000 0.217 390 S C 2.004 176.607 174.600 0.004 0.000 1.041 390 S CA 1.393 59.589 58.200 -0.007 0.000 0.948 390 S CB 0.086 63.284 63.200 -0.003 0.000 0.872 390 S HN 0.448 nan 8.310 nan 0.000 0.512 391 T N -0.912 113.653 114.554 0.018 0.000 3.044 391 T HA 0.207 3.277 4.350 -2.134 0.000 0.250 391 T C 1.085 175.798 174.700 0.022 0.000 1.081 391 T CA 1.193 63.305 62.100 0.020 0.000 1.040 391 T CB 0.085 68.970 68.868 0.029 0.000 0.962 391 T HN 0.834 nan 8.240 nan 0.000 0.506 392 S N -1.163 114.555 115.700 0.031 0.000 2.691 392 S HA -0.213 2.977 4.470 -2.134 0.000 0.262 392 S C 0.315 174.950 174.600 0.058 0.000 1.284 392 S CA 1.379 59.601 58.200 0.036 0.000 1.372 392 S CB -2.648 60.562 63.200 0.017 0.000 1.693 392 S HN 1.019 nan 8.310 nan 0.000 0.647 393 T N 0.042 114.640 114.554 0.074 0.000 2.626 393 T HA 0.764 3.834 4.350 -2.134 0.000 0.279 393 T C -1.349 173.480 174.700 0.215 0.000 0.983 393 T CA -0.001 62.159 62.100 0.101 0.000 1.059 393 T CB 1.480 70.342 68.868 -0.009 0.000 1.396 393 T HN 1.384 nan 8.240 nan 0.000 0.519 394 Y N -0.767 119.534 120.300 0.001 0.000 2.689 394 Y HA 0.786 4.057 4.550 -2.132 0.000 0.333 394 Y C -1.594 174.315 175.900 0.015 0.000 1.208 394 Y CA -1.245 56.867 58.100 0.021 0.000 1.055 394 Y CB 1.033 39.524 38.460 0.052 0.000 1.304 394 Y HN 0.356 nan 8.280 nan 0.000 0.455 395 Q N 2.315 122.136 119.800 0.035 0.000 2.333 395 Q HA 0.476 3.536 4.340 -2.134 0.000 0.267 395 Q C -1.007 175.022 176.000 0.048 0.000 1.012 395 Q CA -0.775 55.003 55.803 -0.042 0.000 0.824 395 Q CB 2.841 31.594 28.738 0.025 0.000 1.290 395 Q HN 0.801 nan 8.270 nan 0.000 0.449 396 L N 2.252 123.461 121.223 -0.022 0.000 2.397 396 L HA 0.218 3.278 4.340 -2.134 0.000 0.271 396 L C 0.751 177.648 176.870 0.046 0.000 1.148 396 L CA -0.478 54.396 54.840 0.056 0.000 0.825 396 L CB 0.326 42.389 42.059 0.006 0.000 1.117 396 L HN 0.187 nan 8.230 nan 0.000 0.456 397 K N 1.723 122.151 120.400 0.047 0.000 2.319 397 K HA 0.020 3.060 4.320 -2.134 0.000 0.265 397 K C 0.519 177.105 176.600 -0.023 0.000 1.000 397 K CA -0.258 56.035 56.287 0.010 0.000 0.943 397 K CB 0.625 33.123 32.500 -0.005 0.000 0.950 397 K HN 0.453 nan 8.250 nan 0.000 0.485 398 D N 0.914 121.303 120.400 -0.019 0.000 2.149 398 D HA -0.187 3.172 4.640 -2.134 0.000 0.194 398 D C 1.711 177.994 176.300 -0.027 0.000 1.001 398 D CA 2.306 56.289 54.000 -0.028 0.000 0.849 398 D CB -0.320 40.470 40.800 -0.017 0.000 0.939 398 D HN 0.760 nan 8.370 nan 0.000 0.449 399 T N -0.798 113.739 114.554 -0.028 0.000 2.684 399 T HA -0.194 2.876 4.350 -2.134 0.000 0.267 399 T C 1.806 176.463 174.700 -0.072 0.000 1.036 399 T CA 1.450 63.543 62.100 -0.012 0.000 1.148 399 T CB -0.508 68.372 68.868 0.020 0.000 0.863 399 T HN 0.252 nan 8.240 nan 0.000 0.436 400 E N 0.937 120.992 120.200 -0.241 0.000 2.110 400 E HA 0.001 3.071 4.350 -2.134 0.000 0.193 400 E C 2.136 178.822 176.600 0.143 0.000 0.988 400 E CA 0.959 57.254 56.400 -0.175 0.000 0.804 400 E CB -0.327 29.326 29.700 -0.078 0.000 0.745 400 E HN 0.351 nan 8.360 nan 0.000 0.458 401 L N 1.007 122.239 121.223 0.015 0.000 2.017 401 L HA -0.160 2.899 4.340 -2.134 0.000 0.208 401 L C 2.078 178.934 176.870 -0.023 0.000 1.073 401 L CA 1.534 56.335 54.840 -0.066 0.000 0.745 401 L CB -0.140 41.832 42.059 -0.146 0.000 0.894 401 L HN 0.103 nan 8.230 nan 0.000 0.432 402 I N -1.754 118.831 120.570 0.024 0.000 2.179 402 I HA -0.331 2.559 4.170 -2.134 0.000 0.242 402 I C 2.379 178.599 176.117 0.172 0.000 1.088 402 I CA 1.651 62.984 61.300 0.054 0.000 1.357 402 I CB -0.517 37.511 38.000 0.047 0.000 1.051 402 I HN 0.346 nan 8.210 nan 0.000 0.409 403 Y N 1.795 122.178 120.300 0.138 0.000 2.128 403 Y HA -0.225 3.044 4.550 -2.134 0.000 0.284 403 Y C 2.436 178.519 175.900 0.305 0.000 1.154 403 Y CA 1.773 60.025 58.100 0.254 0.000 1.149 403 Y CB -0.825 37.777 38.460 0.237 0.000 0.976 403 Y HN 0.090 nan 8.280 nan 0.000 0.505 404 G N -0.159 108.868 108.800 0.378 0.000 2.446 404 G HA2 -0.301 2.378 3.960 -2.134 0.000 0.217 404 G HA3 -0.301 2.378 3.960 -2.134 0.000 0.217 404 G C 1.799 176.693 174.900 -0.010 0.000 1.168 404 G CA 1.144 46.372 45.100 0.214 0.000 0.771 404 G HN 0.635 nan 8.290 nan 0.000 0.551 405 A N 0.618 123.419 122.820 -0.032 0.000 1.898 405 A HA 0.027 3.066 4.320 -2.134 0.000 0.216 405 A C 2.309 179.931 177.584 0.063 0.000 1.181 405 A CA 1.952 53.950 52.037 -0.064 0.000 0.620 405 A CB -0.339 18.630 19.000 -0.053 0.000 0.819 405 A HN 0.374 nan 8.150 nan 0.000 0.442 406 K N -1.442 119.047 120.400 0.148 0.000 2.097 406 K HA -0.141 2.898 4.320 -2.134 0.000 0.205 406 K C 1.932 178.622 176.600 0.149 0.000 1.050 406 K CA 1.621 58.077 56.287 0.281 0.000 0.938 406 K CB -0.258 32.439 32.500 0.328 0.000 0.718 406 K HN 0.635 nan 8.250 nan 0.000 0.442 407 H N -0.143 118.852 119.070 -0.124 0.000 2.428 407 H HA 0.046 3.321 4.556 -2.134 0.000 0.296 407 H C 1.863 177.057 175.328 -0.225 0.000 1.062 407 H CA 1.161 57.025 56.048 -0.306 0.000 1.350 407 H CB -0.085 29.389 29.762 -0.481 0.000 1.403 407 H HN 0.234 nan 8.280 nan 0.000 0.533 408 A N 0.460 123.195 122.820 -0.143 0.000 1.940 408 A HA -0.219 2.820 4.320 -2.134 0.000 0.219 408 A C 2.054 179.602 177.584 -0.060 0.000 1.176 408 A CA 1.586 53.413 52.037 -0.350 0.000 0.631 408 A CB -0.945 17.474 19.000 -0.968 0.000 0.814 408 A HN 0.607 nan 8.150 nan 0.000 0.446 409 W N 0.749 122.016 121.300 -0.056 0.000 2.379 409 W HA -0.091 3.291 4.660 -2.130 0.000 0.307 409 W C 2.350 178.817 176.519 -0.087 0.000 1.200 409 W CA 1.409 58.784 57.345 0.050 0.000 1.297 409 W CB -0.774 28.715 29.460 0.048 0.000 1.140 409 W HN 0.357 nan 8.180 nan 0.000 0.507 410 R N 0.309 120.703 120.500 -0.176 0.000 2.117 410 R HA -0.212 2.847 4.340 -2.134 0.000 0.243 410 R C 1.506 177.605 176.300 -0.335 0.000 1.143 410 R CA 1.935 57.683 56.100 -0.585 0.000 0.968 410 R CB -0.532 28.991 30.300 -1.296 0.000 0.863 410 R HN 0.114 nan 8.270 nan 0.000 0.444 411 N N 0.077 118.653 118.700 -0.206 0.000 2.398 411 N HA 0.023 3.483 4.740 -2.134 0.000 0.188 411 N C -0.414 175.050 175.510 -0.076 0.000 1.122 411 N CA 0.614 53.579 53.050 -0.141 0.000 0.866 411 N CB 0.510 38.927 38.487 -0.117 0.000 0.970 411 N HN 0.159 nan 8.380 nan 0.000 0.462 412 A N 1.054 123.880 122.820 0.011 0.000 2.545 412 A HA 0.170 3.210 4.320 -2.134 0.000 0.297 412 A C 1.369 178.949 177.584 -0.007 0.000 1.340 412 A CA -0.226 51.832 52.037 0.035 0.000 1.016 412 A CB -0.235 18.854 19.000 0.147 0.000 1.122 412 A HN 0.273 nan 8.150 nan 0.000 0.537 413 S N 2.532 118.187 115.700 -0.075 0.000 2.474 413 S HA -0.107 3.083 4.470 -2.134 0.000 0.235 413 S C 1.399 175.966 174.600 -0.055 0.000 0.997 413 S CA 0.814 58.973 58.200 -0.068 0.000 0.949 413 S CB -0.159 62.966 63.200 -0.125 0.000 0.766 413 S HN 0.747 nan 8.310 nan 0.000 0.517 414 R N -0.252 120.182 120.500 -0.109 0.000 2.317 414 R HA 0.271 3.331 4.340 -2.134 0.000 0.208 414 R C 0.017 176.335 176.300 0.030 0.000 0.914 414 R CA -0.024 56.025 56.100 -0.086 0.000 1.060 414 R CB -0.017 30.015 30.300 -0.446 0.000 1.015 414 R HN 0.434 nan 8.270 nan 0.000 0.498 415 C N 0.345 119.651 119.300 0.010 0.000 2.264 415 C HA 0.245 3.424 4.460 -2.134 0.000 0.324 415 C C 1.868 176.825 174.990 -0.055 0.000 1.267 415 C CA -0.745 58.303 59.018 0.051 0.000 1.618 415 C CB 0.599 28.440 27.740 0.167 0.000 2.278 415 C HN 0.280 nan 8.230 nan 0.000 0.499 416 V N 5.837 125.661 119.914 -0.149 0.000 3.217 416 V HA 0.154 2.993 4.120 -2.134 0.000 0.264 416 V C 1.841 177.957 176.094 0.037 0.000 1.135 416 V CA 2.345 64.451 62.300 -0.322 0.000 1.142 416 V CB -0.188 31.483 31.823 -0.255 0.000 0.754 416 V HN 1.074 nan 8.190 nan 0.000 0.484 417 G N -0.771 108.088 108.800 0.099 0.000 3.383 417 G HA2 0.043 2.723 3.960 -2.134 0.000 0.251 417 G HA3 0.043 2.723 3.960 -2.134 0.000 0.251 417 G C 1.240 176.175 174.900 0.058 0.000 1.203 417 G CA -0.339 44.831 45.100 0.116 0.000 0.852 417 G HN 0.439 nan 8.290 nan 0.000 0.531 418 R N -0.207 120.273 120.500 -0.032 0.000 2.316 418 R HA 0.167 3.227 4.340 -2.134 0.000 0.202 418 R C 2.010 177.800 176.300 -0.850 0.000 1.029 418 R CA 0.002 55.807 56.100 -0.490 0.000 1.018 418 R CB -0.138 29.972 30.300 -0.318 0.000 0.888 418 R HN 0.437 nan 8.270 nan 0.000 0.471 419 I N 1.066 121.257 120.570 -0.631 0.000 2.530 419 I HA -0.275 2.615 4.170 -2.134 0.000 0.257 419 I C 1.224 177.148 176.117 -0.321 0.000 1.179 419 I CA 1.343 62.382 61.300 -0.436 0.000 1.440 419 I CB 0.169 38.130 38.000 -0.065 0.000 1.087 419 I HN 0.211 nan 8.210 nan 0.000 0.440 420 Q N 0.425 119.986 119.800 -0.398 0.000 2.360 420 Q HA -0.089 2.971 4.340 -2.134 0.000 0.202 420 Q C 1.570 177.057 176.000 -0.856 0.000 0.915 420 Q CA 0.321 55.888 55.803 -0.394 0.000 0.943 420 Q CB -0.154 28.536 28.738 -0.079 0.000 1.064 420 Q HN 0.787 nan 8.270 nan 0.000 0.511 421 W N 1.018 121.583 121.300 -1.224 0.000 2.342 421 W HA -0.181 3.198 4.660 -2.135 0.000 0.297 421 W C 1.304 177.470 176.519 -0.588 0.000 1.213 421 W CA 1.500 57.958 57.345 -1.477 0.000 1.251 421 W CB -1.180 27.604 29.460 -1.127 0.000 1.136 421 W HN 0.160 nan 8.180 nan 0.000 0.526 422 S N 0.716 115.528 115.700 -1.480 0.000 2.561 422 S HA 0.034 3.224 4.470 -2.134 0.000 0.225 422 S C 0.719 175.032 174.600 -0.479 0.000 0.977 422 S CA 0.203 57.680 58.200 -1.206 0.000 0.926 422 S CB -0.455 61.849 63.200 -1.495 0.000 0.769 422 S HN 0.245 nan 8.310 nan 0.000 0.533 423 K N 1.346 121.567 120.400 -0.299 0.000 2.360 423 K HA 0.482 3.521 4.320 -2.134 0.000 0.235 423 K C -1.463 175.211 176.600 0.124 0.000 1.077 423 K CA -0.399 55.846 56.287 -0.070 0.000 1.035 423 K CB 0.892 33.376 32.500 -0.027 0.000 1.623 423 K HN 0.228 nan 8.250 nan 0.000 0.462 424 L N 1.809 123.094 121.223 0.104 0.000 2.438 424 L HA 0.270 3.329 4.340 -2.134 0.000 0.270 424 L C -1.195 175.664 176.870 -0.019 0.000 0.972 424 L CA -0.529 54.403 54.840 0.152 0.000 0.831 424 L CB 1.993 44.223 42.059 0.285 0.000 1.273 424 L HN 0.301 nan 8.230 nan 0.000 0.405 425 Q N 3.284 123.018 119.800 -0.111 0.000 2.294 425 Q HA 0.553 3.612 4.340 -2.134 0.000 0.257 425 Q C -1.596 174.079 176.000 -0.541 0.000 0.955 425 Q CA -0.152 55.426 55.803 -0.374 0.000 0.936 425 Q CB 1.295 29.728 28.738 -0.508 0.000 1.188 425 Q HN 0.531 nan 8.270 nan 0.000 0.420 426 V N 6.035 125.650 119.914 -0.500 0.000 2.347 426 V HA 0.412 3.252 4.120 -2.134 0.000 0.280 426 V C -0.735 175.065 176.094 -0.489 0.000 1.021 426 V CA -0.567 61.502 62.300 -0.386 0.000 0.847 426 V CB 0.444 32.146 31.823 -0.201 0.000 0.990 426 V HN 0.643 nan 8.190 nan 0.000 0.444 427 F N 2.678 122.509 119.950 -0.199 0.000 2.361 427 F HA 0.368 3.619 4.527 -2.126 0.000 0.364 427 F C 0.507 176.146 175.800 -0.268 0.000 1.120 427 F CA -1.071 56.807 58.000 -0.205 0.000 1.102 427 F CB 1.005 39.897 39.000 -0.180 0.000 1.183 427 F HN 0.436 nan 8.300 nan 0.000 0.476 428 D N 3.298 123.665 120.400 -0.056 0.000 2.352 428 D HA 0.327 3.687 4.640 -2.134 0.000 0.245 428 D C 0.215 176.331 176.300 -0.306 0.000 1.224 428 D CA 0.108 54.000 54.000 -0.180 0.000 0.879 428 D CB 1.062 41.798 40.800 -0.106 0.000 1.057 428 D HN 0.601 nan 8.370 nan 0.000 0.491 429 A N 4.657 127.110 122.820 -0.611 0.000 2.708 429 A HA 0.159 3.198 4.320 -2.134 0.000 0.293 429 A C 1.628 178.911 177.584 -0.501 0.000 1.303 429 A CA -0.394 51.032 52.037 -1.019 0.000 0.949 429 A CB -0.044 17.835 19.000 -1.869 0.000 1.121 429 A HN 0.555 nan 8.150 nan 0.000 0.542 430 R N 0.485 120.818 120.500 -0.277 0.000 2.280 430 R HA -0.085 2.975 4.340 -2.134 0.000 0.207 430 R C 0.719 176.969 176.300 -0.083 0.000 1.043 430 R CA 1.213 57.221 56.100 -0.153 0.000 1.006 430 R CB 0.030 30.286 30.300 -0.073 0.000 0.885 430 R HN 0.672 nan 8.270 nan 0.000 0.467 431 D N -0.617 119.765 120.400 -0.030 0.000 2.340 431 D HA -0.062 3.298 4.640 -2.134 0.000 0.220 431 D C 0.308 176.684 176.300 0.127 0.000 1.039 431 D CA -0.214 53.822 54.000 0.059 0.000 0.866 431 D CB -0.500 40.357 40.800 0.095 0.000 0.913 431 D HN -0.007 nan 8.370 nan 0.000 0.523 432 C N 1.317 120.687 119.300 0.116 0.000 2.644 432 C HA 0.442 3.622 4.460 -2.134 0.000 0.417 432 C C 1.853 177.024 174.990 0.302 0.000 1.304 432 C CA 0.740 59.920 59.018 0.269 0.000 2.035 432 C CB -0.017 27.938 27.740 0.358 0.000 2.673 432 C HN 0.569 nan 8.230 nan 0.000 0.602 433 T N 0.417 115.188 114.554 0.363 0.000 2.969 433 T HA 0.260 3.329 4.350 -2.134 0.000 0.258 433 T C 0.377 175.260 174.700 0.306 0.000 0.962 433 T CA 0.629 62.956 62.100 0.379 0.000 0.903 433 T CB -0.109 68.902 68.868 0.238 0.000 1.177 433 T HN 0.870 nan 8.240 nan 0.000 0.511 434 T N -1.760 112.959 114.554 0.275 0.000 2.864 434 T HA 0.816 3.886 4.350 -2.134 0.000 0.289 434 T C 1.329 176.136 174.700 0.179 0.000 1.082 434 T CA -0.224 61.989 62.100 0.188 0.000 1.009 434 T CB 1.450 70.432 68.868 0.190 0.000 1.234 434 T HN 0.082 nan 8.240 nan 0.000 0.526 435 A N -0.269 122.641 122.820 0.151 0.000 1.968 435 A HA 0.054 3.094 4.320 -2.134 0.000 0.217 435 A C 1.970 179.602 177.584 0.080 0.000 1.169 435 A CA 1.414 53.522 52.037 0.117 0.000 0.638 435 A CB -1.372 17.721 19.000 0.155 0.000 0.812 435 A HN 0.992 nan 8.150 nan 0.000 0.446 436 H N -0.483 118.693 119.070 0.176 0.000 2.353 436 H HA -0.033 5.192 4.556 1.115 0.000 0.300 436 H C 2.370 177.731 175.328 0.055 0.000 1.090 436 H CA 1.678 57.788 56.048 0.103 0.000 1.327 436 H CB -0.261 29.625 29.762 0.207 0.000 1.383 436 H HN 0.477 nan 8.280 nan 0.000 0.508 437 G N 0.077 109.017 108.800 0.233 0.000 2.440 437 G HA2 -0.286 2.394 3.960 -2.134 0.000 0.218 437 G HA3 -0.286 2.394 3.960 -2.134 0.000 0.218 437 G C 1.606 176.677 174.900 0.286 0.000 1.154 437 G CA 1.138 46.375 45.100 0.228 0.000 0.767 437 G HN 0.304 nan 8.290 nan 0.000 0.552 438 M N -0.560 119.160 119.600 0.200 0.000 2.117 438 M HA 0.061 3.261 4.480 -2.134 0.000 0.262 438 M C 2.300 178.647 176.300 0.079 0.000 1.065 438 M CA 1.176 56.540 55.300 0.108 0.000 1.114 438 M CB -0.408 32.020 32.600 -0.286 0.000 1.361 438 M HN 0.295 nan 8.290 nan 0.000 0.408 439 F N 1.441 121.204 119.950 -0.311 0.000 2.095 439 F HA -0.306 3.012 4.527 -2.015 0.000 0.298 439 F C 2.168 177.851 175.800 -0.196 0.000 1.104 439 F CA 2.002 59.720 58.000 -0.470 0.000 1.232 439 F CB -0.287 37.984 39.000 -1.216 0.000 0.987 439 F HN 0.161 nan 8.300 nan 0.000 0.475 440 N N -0.240 118.302 118.700 -0.263 0.000 2.036 440 N HA -0.287 3.173 4.740 -2.134 0.000 0.195 440 N C 1.825 177.176 175.510 -0.265 0.000 1.037 440 N CA 2.288 55.153 53.050 -0.308 0.000 0.855 440 N CB -0.879 37.498 38.487 -0.185 0.000 1.033 440 N HN 0.505 nan 8.380 nan 0.000 0.423 441 Y N 0.191 120.443 120.300 -0.080 0.000 2.165 441 Y HA -0.116 3.150 4.550 -2.140 0.000 0.286 441 Y C 2.224 178.068 175.900 -0.094 0.000 1.155 441 Y CA 1.136 59.197 58.100 -0.065 0.000 1.164 441 Y CB -0.105 38.412 38.460 0.095 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.560 119.065 120.570 0.092 0.000 2.286 442 I HA -0.315 2.574 4.170 -2.134 0.000 0.245 442 I C 2.253 178.288 176.117 -0.137 0.000 1.104 442 I CA 0.756 62.050 61.300 -0.009 0.000 1.397 442 I CB -0.428 37.566 38.000 -0.011 0.000 1.072 442 I HN 0.292 nan 8.210 nan 0.000 0.417 443 C N 0.821 119.916 119.300 -0.342 0.000 2.413 443 C HA -0.149 3.031 4.460 -2.134 0.000 0.276 443 C C 2.593 177.476 174.990 -0.178 0.000 1.248 443 C CA 0.826 59.649 59.018 -0.324 0.000 1.742 443 C CB -1.483 25.944 27.740 -0.521 0.000 2.017 443 C HN 0.551 nan 8.230 nan 0.000 0.481 444 N N -0.039 118.541 118.700 -0.201 0.000 2.166 444 N HA -0.140 3.320 4.740 -2.134 0.000 0.186 444 N C 1.448 176.861 175.510 -0.162 0.000 1.019 444 N CA 1.486 54.416 53.050 -0.201 0.000 0.856 444 N CB -0.816 37.486 38.487 -0.308 0.000 0.993 444 N HN 0.774 nan 8.380 nan 0.000 0.426 445 H N 0.298 119.217 119.070 -0.252 0.000 2.293 445 H HA -0.005 3.271 4.556 -2.133 0.000 0.300 445 H C 1.851 177.214 175.328 0.058 0.000 1.082 445 H CA 1.535 57.522 56.048 -0.102 0.000 1.308 445 H CB 0.074 29.822 29.762 -0.023 0.000 1.375 445 H HN -0.106 nan 8.280 nan 0.000 0.495 446 V N 1.119 121.176 119.914 0.237 0.000 2.282 446 V HA -0.297 2.542 4.120 -2.134 0.000 0.249 446 V C 2.508 178.679 176.094 0.128 0.000 1.057 446 V CA 2.360 64.755 62.300 0.159 0.000 1.032 446 V CB -0.574 31.265 31.823 0.027 0.000 0.645 446 V HN 0.438 nan 8.190 nan 0.000 0.447 447 K N -1.058 119.389 120.400 0.078 0.000 2.025 447 K HA -0.229 2.811 4.320 -2.134 0.000 0.207 447 K C 2.275 178.929 176.600 0.090 0.000 1.049 447 K CA 1.860 58.181 56.287 0.058 0.000 0.933 447 K CB -0.360 32.152 32.500 0.021 0.000 0.714 447 K HN 0.516 nan 8.250 nan 0.000 0.438 448 Y N 0.831 121.147 120.300 0.027 0.000 2.097 448 Y HA -0.253 3.016 4.550 -2.136 0.000 0.282 448 Y C 2.010 177.969 175.900 0.098 0.000 1.152 448 Y CA 1.981 60.126 58.100 0.075 0.000 1.136 448 Y CB -0.450 38.099 38.460 0.148 0.000 0.975 448 Y HN 0.169 nan 8.280 nan 0.000 0.498 449 A N -0.882 122.061 122.820 0.206 0.000 1.930 449 A HA -0.150 2.889 4.320 -2.134 0.000 0.217 449 A C 2.199 179.820 177.584 0.063 0.000 1.175 449 A CA 2.153 54.275 52.037 0.141 0.000 0.627 449 A CB -1.257 17.902 19.000 0.265 0.000 0.815 449 A HN 0.527 nan 8.150 nan 0.000 0.443 450 T N -0.269 114.327 114.554 0.069 0.000 2.737 450 T HA -0.103 2.967 4.350 -2.134 0.000 0.265 450 T C 1.105 175.802 174.700 -0.005 0.000 1.038 450 T CA 1.299 63.431 62.100 0.054 0.000 1.144 450 T CB -0.397 68.507 68.868 0.060 0.000 0.866 450 T HN 0.652 nan 8.240 nan 0.000 0.434 451 N N 1.152 119.820 118.700 -0.053 0.000 2.727 451 N HA -0.225 3.235 4.740 -2.134 0.000 0.249 451 N C -0.446 175.033 175.510 -0.052 0.000 1.048 451 N CA 0.770 53.765 53.050 -0.092 0.000 0.714 451 N CB -1.647 36.740 38.487 -0.166 0.000 0.959 451 N HN 0.592 nan 8.380 nan 0.000 0.544 452 K N -2.317 118.066 120.400 -0.028 0.000 3.012 452 K HA -0.215 2.825 4.320 -2.134 0.000 0.259 452 K C 1.110 177.694 176.600 -0.026 0.000 0.989 452 K CA 1.085 57.359 56.287 -0.022 0.000 0.728 452 K CB -1.723 30.762 32.500 -0.025 0.000 1.260 452 K HN 0.925 nan 8.250 nan 0.000 0.480 453 G N 0.206 108.997 108.800 -0.016 0.000 2.278 453 G HA2 -0.318 2.361 3.960 -2.134 0.000 0.210 453 G HA3 -0.318 2.361 3.960 -2.134 0.000 0.210 453 G C -0.145 174.741 174.900 -0.024 0.000 1.000 453 G CA 0.026 45.117 45.100 -0.014 0.000 0.635 453 G HN 0.481 nan 8.290 nan 0.000 0.495 454 N N 1.448 120.120 118.700 -0.047 0.000 3.034 454 N HA 0.446 3.905 4.740 -2.134 0.000 0.265 454 N C 0.524 175.994 175.510 -0.066 0.000 1.166 454 N CA -0.440 52.562 53.050 -0.079 0.000 1.081 454 N CB -0.138 38.299 38.487 -0.084 0.000 1.378 454 N HN 0.349 nan 8.380 nan 0.000 0.520 455 L N 2.365 123.571 121.223 -0.028 0.000 2.456 455 L HA 0.244 3.304 4.340 -2.134 0.000 0.272 455 L C 0.548 177.514 176.870 0.161 0.000 1.189 455 L CA 0.063 54.962 54.840 0.098 0.000 0.846 455 L CB 0.484 42.698 42.059 0.259 0.000 1.111 455 L HN 0.347 nan 8.230 nan 0.000 0.475 456 R N 1.438 122.033 120.500 0.159 0.000 2.621 456 R HA 0.398 3.457 4.340 -2.134 0.000 0.292 456 R C -0.828 175.621 176.300 0.248 0.000 0.969 456 R CA -0.693 55.528 56.100 0.202 0.000 0.887 456 R CB 2.038 32.331 30.300 -0.012 0.000 1.180 456 R HN 0.544 nan 8.270 nan 0.000 0.450 457 S N 1.253 117.110 115.700 0.261 0.000 2.564 457 S HA 0.532 3.722 4.470 -2.134 0.000 0.278 457 S C -0.310 174.335 174.600 0.074 0.000 1.333 457 S CA -0.305 57.951 58.200 0.094 0.000 1.048 457 S CB 1.285 64.504 63.200 0.032 0.000 0.900 457 S HN 0.699 nan 8.310 nan 0.000 0.505 458 A N 2.441 125.256 122.820 -0.007 0.000 2.604 458 A HA 0.798 3.838 4.320 -2.134 0.000 0.295 458 A C -1.267 176.315 177.584 -0.003 0.000 1.067 458 A CA -0.641 51.327 52.037 -0.115 0.000 0.683 458 A CB 1.135 19.985 19.000 -0.250 0.000 1.281 458 A HN 0.809 nan 8.150 nan 0.000 0.407 459 I N 0.557 121.129 120.570 0.002 0.000 2.686 459 I HA 0.680 3.570 4.170 -2.134 0.000 0.295 459 I C -1.044 175.185 176.117 0.187 0.000 1.114 459 I CA -0.156 61.271 61.300 0.212 0.000 1.038 459 I CB 2.432 40.511 38.000 0.132 0.000 1.238 459 I HN 0.601 nan 8.210 nan 0.000 0.420 460 T N 7.783 122.488 114.554 0.251 0.000 2.792 460 T HA 0.573 3.643 4.350 -2.134 0.000 0.280 460 T C -0.409 174.117 174.700 -0.291 0.000 0.990 460 T CA -0.231 61.866 62.100 -0.004 0.000 0.960 460 T CB 0.958 69.834 68.868 0.013 0.000 0.939 460 T HN 0.307 nan 8.240 nan 0.000 0.439 461 I N 4.062 124.362 120.570 -0.450 0.000 2.359 461 I HA 0.395 3.285 4.170 -2.134 0.000 0.284 461 I C -0.466 175.326 176.117 -0.542 0.000 1.018 461 I CA -0.698 60.353 61.300 -0.416 0.000 1.173 461 I CB 0.654 38.389 38.000 -0.441 0.000 1.326 461 I HN 0.467 nan 8.210 nan 0.000 0.462 462 F N 6.667 126.534 119.950 -0.138 0.000 2.375 462 F HA 0.399 3.652 4.527 -2.125 0.000 0.313 462 F C -1.810 173.855 175.800 -0.226 0.000 1.176 462 F CA -2.169 55.671 58.000 -0.266 0.000 1.142 462 F CB -0.241 38.629 39.000 -0.216 0.000 1.275 462 F HN 0.220 nan 8.300 nan 0.000 0.544 463 P HA -0.001 nan 4.420 nan 0.000 0.267 463 P C -1.008 176.252 177.300 -0.066 0.000 1.200 463 P CA -0.256 62.700 63.100 -0.239 0.000 0.772 463 P CB 0.266 31.681 31.700 -0.473 0.000 0.855 464 Q N 2.387 122.106 119.800 -0.134 0.000 2.417 464 Q HA 0.178 3.238 4.340 -2.134 0.000 0.241 464 Q C 0.096 175.968 176.000 -0.213 0.000 1.008 464 Q CA -0.677 54.833 55.803 -0.488 0.000 0.901 464 Q CB 0.677 28.820 28.738 -0.991 0.000 1.259 464 Q HN 0.278 nan 8.270 nan 0.000 0.489 465 R N 0.617 120.992 120.500 -0.208 0.000 2.583 465 R HA -0.056 3.004 4.340 -2.134 0.000 0.274 465 R C 0.243 176.491 176.300 -0.087 0.000 0.998 465 R CA 1.301 57.353 56.100 -0.080 0.000 1.081 465 R CB 0.443 30.689 30.300 -0.090 0.000 0.940 465 R HN 0.969 nan 8.270 nan 0.000 0.413 466 T N -0.420 114.122 114.554 -0.019 0.000 3.422 466 T HA 0.020 3.090 4.350 -2.134 0.000 0.192 466 T C 0.847 175.534 174.700 -0.023 0.000 0.857 466 T CA 0.247 62.324 62.100 -0.038 0.000 1.400 466 T CB -0.298 68.539 68.868 -0.052 0.000 1.864 466 T HN 0.704 nan 8.240 nan 0.000 0.415 467 D N 0.659 121.056 120.400 -0.004 0.000 2.349 467 D HA 0.309 3.669 4.640 -2.134 0.000 0.214 467 D C 1.594 177.926 176.300 0.054 0.000 1.063 467 D CA 0.597 54.610 54.000 0.021 0.000 0.847 467 D CB -0.448 40.365 40.800 0.021 0.000 0.933 467 D HN 0.966 nan 8.370 nan 0.000 0.513 468 G N 0.669 109.510 108.800 0.068 0.000 2.179 468 G HA2 -0.360 2.320 3.960 -2.134 0.000 0.260 468 G HA3 -0.360 2.320 3.960 -2.134 0.000 0.260 468 G C 0.970 175.918 174.900 0.080 0.000 0.977 468 G CA 0.425 45.561 45.100 0.060 0.000 0.641 468 G HN 0.454 nan 8.290 nan 0.000 0.533 469 K N -0.517 119.973 120.400 0.151 0.000 2.358 469 K HA 0.239 3.279 4.320 -2.134 0.000 0.200 469 K C 0.360 176.960 176.600 -0.001 0.000 1.030 469 K CA 0.088 56.433 56.287 0.097 0.000 1.097 469 K CB 0.357 32.915 32.500 0.096 0.000 0.862 469 K HN 0.487 nan 8.250 nan 0.000 0.534 470 H N 0.207 119.285 119.070 0.013 0.000 2.591 470 H HA 0.198 3.474 4.556 -2.134 0.000 0.241 470 H C -1.267 174.066 175.328 0.008 0.000 1.292 470 H CA -0.826 55.220 56.048 -0.003 0.000 1.022 470 H CB 0.115 29.895 29.762 0.030 0.000 1.875 470 H HN -0.047 nan 8.280 nan 0.000 0.570 471 D N 0.512 120.949 120.400 0.061 0.000 2.348 471 D HA 0.077 3.437 4.640 -2.134 0.000 0.253 471 D C -0.123 176.189 176.300 0.019 0.000 1.161 471 D CA -0.013 54.040 54.000 0.088 0.000 0.876 471 D CB 0.402 41.230 40.800 0.047 0.000 1.160 471 D HN 0.128 nan 8.370 nan 0.000 0.459 472 F N 2.980 122.953 119.950 0.038 0.000 2.427 472 F HA 0.381 3.624 4.527 -2.141 0.000 0.352 472 F C 1.056 176.867 175.800 0.019 0.000 1.100 472 F CA -0.048 57.959 58.000 0.011 0.000 1.191 472 F CB 0.639 39.656 39.000 0.029 0.000 1.128 472 F HN -0.093 nan 8.300 nan 0.000 0.533 473 R N 1.709 122.291 120.500 0.136 0.000 2.584 473 R HA 0.451 3.511 4.340 -2.134 0.000 0.276 473 R C -1.740 174.660 176.300 0.167 0.000 1.046 473 R CA -0.924 55.260 56.100 0.139 0.000 0.906 473 R CB 1.955 32.324 30.300 0.115 0.000 1.215 473 R HN 0.357 nan 8.270 nan 0.000 0.449 474 V N 3.292 123.293 119.914 0.145 0.000 2.364 474 V HA 0.141 2.981 4.120 -2.134 0.000 0.272 474 V C 0.523 176.774 176.094 0.263 0.000 1.036 474 V CA -0.376 62.024 62.300 0.165 0.000 0.880 474 V CB 1.118 32.984 31.823 0.070 0.000 0.991 474 V HN 0.730 nan 8.190 nan 0.000 0.460 475 W N 2.428 123.777 121.300 0.081 0.000 2.402 475 W HA -0.012 3.383 4.660 -2.108 0.000 0.286 475 W C 1.140 177.738 176.519 0.133 0.000 1.221 475 W CA -0.111 57.371 57.345 0.229 0.000 1.257 475 W CB -0.633 29.102 29.460 0.457 0.000 1.120 475 W HN 0.544 nan 8.180 nan 0.000 0.551 476 N N 0.152 118.916 118.700 0.107 0.000 2.395 476 N HA -0.034 3.426 4.740 -2.134 0.000 0.246 476 N C 1.346 176.687 175.510 -0.283 0.000 1.246 476 N CA 1.014 53.785 53.050 -0.466 0.000 0.879 476 N CB 0.553 38.855 38.487 -0.308 0.000 1.098 476 N HN -0.064 nan 8.380 nan 0.000 0.444 477 S N 0.864 116.358 115.700 -0.343 0.000 2.414 477 S HA -0.040 3.150 4.470 -2.134 0.000 0.227 477 S C 0.308 174.797 174.600 -0.184 0.000 1.022 477 S CA 0.651 58.741 58.200 -0.183 0.000 0.958 477 S CB 0.055 63.190 63.200 -0.109 0.000 0.797 477 S HN 0.666 nan 8.310 nan 0.000 0.493 478 Q N -0.708 118.961 119.800 -0.218 0.000 2.456 478 Q HA 0.540 3.599 4.340 -2.134 0.000 0.283 478 Q C 0.297 176.141 176.000 -0.260 0.000 1.084 478 Q CA -0.569 55.098 55.803 -0.227 0.000 0.801 478 Q CB 1.970 30.610 28.738 -0.163 0.000 1.434 478 Q HN 0.095 nan 8.270 nan 0.000 0.419 479 L N 0.397 121.463 121.223 -0.263 0.000 2.046 479 L HA -0.009 3.051 4.340 -2.134 0.000 0.208 479 L C 0.495 177.196 176.870 -0.282 0.000 1.077 479 L CA 1.318 56.017 54.840 -0.234 0.000 0.747 479 L CB -0.054 41.870 42.059 -0.225 0.000 0.896 479 L HN 0.491 nan 8.230 nan 0.000 0.432 480 I N -0.102 120.208 120.570 -0.433 0.000 2.382 480 I HA 0.342 3.232 4.170 -2.134 0.000 0.286 480 I C -0.204 175.296 176.117 -1.028 0.000 1.002 480 I CA -0.208 60.680 61.300 -0.687 0.000 1.135 480 I CB 1.367 38.892 38.000 -0.791 0.000 1.288 480 I HN 0.068 nan 8.210 nan 0.000 0.448 481 R N 4.243 124.307 120.500 -0.727 0.000 2.764 481 R HA 0.522 3.581 4.340 -2.134 0.000 0.270 481 R C -1.661 174.419 176.300 -0.367 0.000 1.014 481 R CA -1.046 54.724 56.100 -0.549 0.000 0.904 481 R CB 2.505 32.678 30.300 -0.211 0.000 1.236 481 R HN 0.381 nan 8.270 nan 0.000 0.466 482 Y N 0.135 120.471 120.300 0.061 0.000 2.334 482 Y HA 0.485 3.755 4.550 -2.134 0.000 0.328 482 Y C 0.763 176.738 175.900 0.124 0.000 1.130 482 Y CA -0.860 57.331 58.100 0.152 0.000 1.163 482 Y CB 1.688 40.324 38.460 0.294 0.000 1.207 482 Y HN 0.622 nan 8.280 nan 0.000 0.471 483 A N 1.654 124.643 122.820 0.282 0.000 2.366 483 A HA 0.603 3.642 4.320 -2.134 0.000 0.249 483 A C 0.380 177.876 177.584 -0.145 0.000 1.084 483 A CA 0.258 52.312 52.037 0.028 0.000 0.794 483 A CB -0.136 18.892 19.000 0.047 0.000 1.034 483 A HN 0.884 nan 8.150 nan 0.000 0.491 484 G N -0.509 108.064 108.800 -0.379 0.000 2.643 484 G HA2 0.591 3.271 3.960 -2.134 0.000 0.305 484 G HA3 0.591 3.271 3.960 -2.134 0.000 0.305 484 G C -1.453 173.145 174.900 -0.504 0.000 1.387 484 G CA -0.296 44.610 45.100 -0.323 0.000 0.982 484 G HN 0.540 nan 8.290 nan 0.000 0.501 485 Y N 0.786 121.101 120.300 0.025 0.000 2.373 485 Y HA 0.448 3.716 4.550 -2.136 0.000 0.336 485 Y C 0.464 176.361 175.900 -0.004 0.000 0.979 485 Y CA -1.047 57.063 58.100 0.018 0.000 1.080 485 Y CB 2.340 40.811 38.460 0.018 0.000 1.190 485 Y HN 0.296 nan 8.280 nan 0.000 0.446 486 K N 3.115 123.595 120.400 0.133 0.000 2.249 486 K HA 0.305 3.344 4.320 -2.134 0.000 0.280 486 K C -0.590 176.053 176.600 0.071 0.000 1.033 486 K CA -0.392 55.939 56.287 0.074 0.000 0.946 486 K CB 0.839 33.365 32.500 0.043 0.000 1.005 486 K HN 0.667 nan 8.250 nan 0.000 0.469 487 Q N 2.231 122.056 119.800 0.043 0.000 2.248 487 Q HA 0.185 3.245 4.340 -2.134 0.000 0.263 487 Q C -1.720 174.286 176.000 0.009 0.000 1.007 487 Q CA -2.070 53.745 55.803 0.021 0.000 0.877 487 Q CB 1.287 30.032 28.738 0.011 0.000 1.315 487 Q HN 0.292 nan 8.270 nan 0.000 0.454 488 P HA -0.251 nan 4.420 nan 0.000 0.216 488 P C 0.499 177.797 177.300 -0.003 0.000 1.157 488 P CA 1.438 64.535 63.100 -0.004 0.000 0.880 488 P CB 0.205 31.898 31.700 -0.010 0.000 0.791 489 D N -1.635 118.763 120.400 -0.004 0.000 2.286 489 D HA -0.205 3.154 4.640 -2.134 0.000 0.195 489 D C 1.613 177.912 176.300 -0.000 0.000 1.012 489 D CA 2.270 56.268 54.000 -0.004 0.000 0.901 489 D CB -0.814 39.984 40.800 -0.004 0.000 0.903 489 D HN 0.282 nan 8.370 nan 0.000 0.451 490 G N -1.629 107.173 108.800 0.003 0.000 2.258 490 G HA2 -0.295 2.385 3.960 -2.134 0.000 0.233 490 G HA3 -0.295 2.385 3.960 -2.134 0.000 0.233 490 G C 0.548 175.452 174.900 0.006 0.000 1.006 490 G CA 0.865 45.968 45.100 0.005 0.000 0.620 490 G HN 0.763 nan 8.290 nan 0.000 0.511 491 S N -0.439 115.264 115.700 0.005 0.000 2.652 491 S HA 0.722 3.912 4.470 -2.134 0.000 0.267 491 S C -0.014 174.591 174.600 0.008 0.000 1.201 491 S CA 0.561 58.764 58.200 0.004 0.000 0.996 491 S CB 1.759 64.960 63.200 0.002 0.000 1.054 491 S HN 0.647 nan 8.310 nan 0.000 0.561 492 T N 1.323 115.877 114.554 -0.000 0.000 2.824 492 T HA 0.520 3.590 4.350 -2.134 0.000 0.282 492 T C -1.099 173.596 174.700 -0.009 0.000 0.993 492 T CA -0.481 61.619 62.100 -0.001 0.000 0.967 492 T CB 1.115 69.967 68.868 -0.027 0.000 0.960 492 T HN 0.538 nan 8.240 nan 0.000 0.441 493 L N 3.819 125.068 121.223 0.043 0.000 2.289 493 L HA 0.756 3.816 4.340 -2.134 0.000 0.285 493 L C 0.729 177.630 176.870 0.051 0.000 1.049 493 L CA 1.135 56.007 54.840 0.054 0.000 0.804 493 L CB 0.004 42.124 42.059 0.101 0.000 1.195 493 L HN 0.975 nan 8.230 nan 0.000 0.428 494 G N 4.107 112.858 108.800 -0.081 0.000 2.512 494 G HA2 -0.241 2.438 3.960 -2.134 0.000 0.240 494 G HA3 -0.241 2.438 3.960 -2.134 0.000 0.240 494 G C -0.642 173.929 174.900 -0.549 0.000 1.246 494 G CA 0.012 45.011 45.100 -0.168 0.000 0.919 494 G HN 0.848 nan 8.290 nan 0.000 0.577 495 D N 1.648 121.869 120.400 -0.298 0.000 2.365 495 D HA 0.504 3.863 4.640 -2.134 0.000 0.237 495 D C -0.874 175.350 176.300 -0.127 0.000 1.190 495 D CA -1.866 51.965 54.000 -0.282 0.000 0.867 495 D CB 1.231 42.210 40.800 0.298 0.000 1.050 495 D HN 0.009 nan 8.370 nan 0.000 0.491 496 P HA -0.059 nan 4.420 nan 0.000 0.222 496 P C 0.918 178.222 177.300 0.007 0.000 1.147 496 P CA 0.690 63.754 63.100 -0.061 0.000 0.790 496 P CB 0.231 31.897 31.700 -0.057 0.000 0.780 497 A N -0.277 122.573 122.820 0.050 0.000 2.070 497 A HA -0.140 2.899 4.320 -2.134 0.000 0.220 497 A C 1.711 179.350 177.584 0.092 0.000 1.159 497 A CA 1.433 53.523 52.037 0.088 0.000 0.656 497 A CB -0.856 18.224 19.000 0.133 0.000 0.800 497 A HN 0.157 nan 8.150 nan 0.000 0.453 498 N N -0.754 117.993 118.700 0.077 0.000 2.204 498 N HA 0.126 3.586 4.740 -2.134 0.000 0.219 498 N C 1.144 176.680 175.510 0.042 0.000 1.151 498 N CA 0.235 53.340 53.050 0.091 0.000 0.867 498 N CB 0.611 39.162 38.487 0.107 0.000 1.043 498 N HN 0.183 nan 8.380 nan 0.000 0.516 499 V N 1.211 121.124 119.914 -0.002 0.000 2.282 499 V HA -0.274 2.566 4.120 -2.134 0.000 0.249 499 V C 2.591 178.656 176.094 -0.048 0.000 1.057 499 V CA 1.888 64.161 62.300 -0.045 0.000 1.032 499 V CB -0.330 31.478 31.823 -0.023 0.000 0.645 499 V HN 0.380 nan 8.190 nan 0.000 0.447 500 Q N -1.115 118.666 119.800 -0.031 0.000 2.046 500 Q HA -0.218 2.842 4.340 -2.134 0.000 0.200 500 Q C 2.190 178.058 176.000 -0.221 0.000 0.975 500 Q CA 2.055 57.792 55.803 -0.109 0.000 0.836 500 Q CB -0.191 28.498 28.738 -0.083 0.000 0.896 500 Q HN 0.633 nan 8.270 nan 0.000 0.428 501 F N 1.017 120.781 119.950 -0.309 0.000 2.134 501 F HA -0.184 3.058 4.527 -2.141 0.000 0.299 501 F C 2.093 177.769 175.800 -0.208 0.000 1.097 501 F CA 1.921 59.710 58.000 -0.350 0.000 1.264 501 F CB -0.506 38.393 39.000 -0.169 0.000 1.001 501 F HN 0.014 nan 8.300 nan 0.000 0.479 502 T N 0.141 114.612 114.554 -0.138 0.000 2.737 502 T HA -0.241 2.829 4.350 -2.134 0.000 0.269 502 T C 1.723 176.336 174.700 -0.145 0.000 1.040 502 T CA 1.924 63.922 62.100 -0.170 0.000 1.142 502 T CB -0.383 68.390 68.868 -0.158 0.000 0.861 502 T HN 0.441 nan 8.240 nan 0.000 0.456 503 E N 0.332 120.440 120.200 -0.153 0.000 2.106 503 E HA -0.013 3.056 4.350 -2.134 0.000 0.192 503 E C 2.183 178.688 176.600 -0.158 0.000 0.984 503 E CA 0.748 57.083 56.400 -0.108 0.000 0.806 503 E CB -0.215 29.426 29.700 -0.100 0.000 0.750 503 E HN 0.498 nan 8.360 nan 0.000 0.458 504 I N 0.665 121.068 120.570 -0.278 0.000 2.315 504 I HA -0.303 2.587 4.170 -2.134 0.000 0.248 504 I C 2.395 178.353 176.117 -0.265 0.000 1.117 504 I CA 0.552 61.698 61.300 -0.257 0.000 1.404 504 I CB -0.285 37.538 38.000 -0.294 0.000 1.071 504 I HN 0.245 nan 8.210 nan 0.000 0.419 505 C N 0.900 119.956 119.300 -0.407 0.000 2.413 505 C HA -0.161 3.019 4.460 -2.134 0.000 0.276 505 C C 2.738 177.726 174.990 -0.002 0.000 1.236 505 C CA 0.703 59.550 59.018 -0.285 0.000 1.735 505 C CB -0.837 26.651 27.740 -0.420 0.000 2.031 505 C HN 0.426 nan 8.230 nan 0.000 0.474 506 I N 0.827 121.433 120.570 0.061 0.000 2.142 506 I HA -0.274 2.616 4.170 -2.134 0.000 0.240 506 I C 2.857 178.971 176.117 -0.006 0.000 1.078 506 I CA 1.874 63.225 61.300 0.086 0.000 1.343 506 I CB -0.794 37.255 38.000 0.082 0.000 1.046 506 I HN 0.472 nan 8.210 nan 0.000 0.405 507 Q N 0.777 120.544 119.800 -0.055 0.000 2.297 507 Q HA -0.241 2.819 4.340 -2.134 0.000 0.208 507 Q C 1.692 177.623 176.000 -0.116 0.000 0.981 507 Q CA 1.328 57.075 55.803 -0.094 0.000 0.876 507 Q CB -0.010 28.657 28.738 -0.118 0.000 0.921 507 Q HN 0.543 nan 8.270 nan 0.000 0.446 508 Q N -1.163 118.575 119.800 -0.104 0.000 2.360 508 Q HA 0.134 3.193 4.340 -2.134 0.000 0.202 508 Q C 0.830 176.786 176.000 -0.074 0.000 0.915 508 Q CA 0.870 56.608 55.803 -0.107 0.000 0.943 508 Q CB 1.388 30.055 28.738 -0.118 0.000 1.064 508 Q HN 0.638 nan 8.270 nan 0.000 0.511 509 G N -0.186 108.595 108.800 -0.033 0.000 2.367 509 G HA2 -0.191 2.489 3.960 -2.134 0.000 0.181 509 G HA3 -0.191 2.489 3.960 -2.134 0.000 0.181 509 G C -0.460 174.469 174.900 0.047 0.000 1.000 509 G CA -0.442 44.649 45.100 -0.016 0.000 0.693 509 G HN 0.259 nan 8.290 nan 0.000 0.480 510 W N 4.125 125.358 121.300 -0.111 0.000 2.223 510 W HA 0.541 3.916 4.660 -2.143 0.000 0.334 510 W C 0.379 176.869 176.519 -0.049 0.000 1.334 510 W CA -0.018 57.276 57.345 -0.084 0.000 1.246 510 W CB 0.585 29.995 29.460 -0.083 0.000 1.184 510 W HN -0.024 nan 8.180 nan 0.000 0.563 511 K N 6.409 126.491 120.400 -0.530 0.000 2.263 511 K HA 0.467 3.507 4.320 -2.134 0.000 0.282 511 K C -0.078 175.865 176.600 -1.095 0.000 1.089 511 K CA -0.428 55.511 56.287 -0.580 0.000 0.907 511 K CB 0.607 32.896 32.500 -0.351 0.000 1.148 511 K HN 0.491 nan 8.250 nan 0.000 0.470 512 A N 4.428 126.695 122.820 -0.921 0.000 2.409 512 A HA 0.282 3.322 4.320 -2.134 0.000 0.262 512 A C -1.496 175.776 177.584 -0.521 0.000 1.113 512 A CA -1.131 50.315 52.037 -0.984 0.000 0.790 512 A CB 0.190 19.037 19.000 -0.256 0.000 1.046 512 A HN 0.446 nan 8.150 nan 0.000 0.496 513 P HA -0.018 nan 4.420 nan 0.000 0.225 513 P C -0.073 177.085 177.300 -0.237 0.000 1.156 513 P CA 0.192 63.171 63.100 -0.201 0.000 0.787 513 P CB 0.069 31.738 31.700 -0.052 0.000 0.802 514 R N -1.117 119.149 120.500 -0.391 0.000 3.267 514 R HA -0.094 2.965 4.340 -2.134 0.000 0.254 514 R C 0.606 176.691 176.300 -0.358 0.000 0.993 514 R CA 0.305 55.908 56.100 -0.828 0.000 0.670 514 R CB -2.357 27.511 30.300 -0.719 0.000 1.125 514 R HN 0.362 nan 8.270 nan 0.000 0.434 515 G N -0.624 108.139 108.800 -0.062 0.000 2.887 515 G HA2 0.433 3.112 3.960 -2.134 0.000 0.277 515 G HA3 0.433 3.112 3.960 -2.134 0.000 0.277 515 G C 0.269 175.250 174.900 0.136 0.000 1.346 515 G CA -0.514 44.617 45.100 0.051 0.000 1.058 515 G HN 0.215 nan 8.290 nan 0.000 0.535 516 R N -1.655 118.874 120.500 0.048 0.000 2.161 516 R HA 0.222 3.282 4.340 -2.134 0.000 0.213 516 R C 0.025 176.057 176.300 -0.447 0.000 1.055 516 R CA 0.746 56.755 56.100 -0.153 0.000 0.996 516 R CB -0.062 30.111 30.300 -0.213 0.000 0.901 516 R HN 0.344 nan 8.270 nan 0.000 0.456 517 F N 1.114 121.092 119.950 0.046 0.000 2.577 517 F HA 0.286 3.531 4.527 -2.136 0.000 0.342 517 F C -1.072 174.766 175.800 0.064 0.000 1.479 517 F CA -1.114 56.718 58.000 -0.279 0.000 1.110 517 F CB 0.952 39.599 39.000 -0.589 0.000 1.306 517 F HN -0.193 nan 8.300 nan 0.000 0.554 518 D N 1.701 122.353 120.400 0.420 0.000 2.339 518 D HA 0.162 3.522 4.640 -2.134 0.000 0.241 518 D C 0.224 176.860 176.300 0.561 0.000 1.183 518 D CA 0.062 54.360 54.000 0.496 0.000 0.859 518 D CB 1.880 43.015 40.800 0.559 0.000 1.067 518 D HN -0.045 nan 8.370 nan 0.000 0.484 519 V N 3.863 124.070 119.914 0.488 0.000 2.509 519 V HA -0.098 2.742 4.120 -2.134 0.000 0.297 519 V C 1.116 177.302 176.094 0.153 0.000 1.014 519 V CA 0.022 62.474 62.300 0.253 0.000 1.127 519 V CB -0.223 31.697 31.823 0.162 0.000 0.925 519 V HN 0.371 nan 8.190 nan 0.000 0.480 520 L N 8.744 129.956 121.223 -0.017 0.000 2.467 520 L HA 0.264 3.323 4.340 -2.134 0.000 0.270 520 L C -1.583 175.135 176.870 -0.253 0.000 1.205 520 L CA -1.186 53.512 54.840 -0.236 0.000 0.828 520 L CB 0.554 42.544 42.059 -0.116 0.000 1.101 520 L HN 0.486 nan 8.230 nan 0.000 0.479 521 P HA 0.193 nan 4.420 nan 0.000 0.276 521 P C -1.022 176.215 177.300 -0.104 0.000 1.252 521 P CA -0.488 62.423 63.100 -0.314 0.000 0.802 521 P CB 0.876 32.197 31.700 -0.631 0.000 1.035 522 L N 1.274 122.514 121.223 0.028 0.000 2.350 522 L HA 0.377 3.437 4.340 -2.134 0.000 0.275 522 L C 0.592 177.538 176.870 0.127 0.000 1.099 522 L CA -0.544 54.371 54.840 0.124 0.000 0.808 522 L CB 0.440 42.611 42.059 0.187 0.000 1.149 522 L HN 0.240 nan 8.230 nan 0.000 0.442 523 L N 5.203 126.529 121.223 0.172 0.000 2.353 523 L HA 0.494 3.553 4.340 -2.134 0.000 0.270 523 L C -0.999 175.872 176.870 0.002 0.000 1.003 523 L CA -0.347 54.516 54.840 0.038 0.000 0.862 523 L CB 1.083 43.190 42.059 0.079 0.000 1.221 523 L HN 0.520 nan 8.230 nan 0.000 0.430 524 L N 4.242 125.446 121.223 -0.031 0.000 2.322 524 L HA 0.497 3.557 4.340 -2.134 0.000 0.281 524 L C -0.350 176.440 176.870 -0.134 0.000 1.014 524 L CA -0.401 54.425 54.840 -0.024 0.000 0.815 524 L CB 2.017 44.099 42.059 0.040 0.000 1.247 524 L HN 0.543 nan 8.230 nan 0.000 0.421 525 Q N 2.950 122.674 119.800 -0.126 0.000 2.357 525 Q HA 0.682 3.742 4.340 -2.134 0.000 0.266 525 Q C -1.308 174.542 176.000 -0.249 0.000 1.021 525 Q CA -0.578 55.109 55.803 -0.193 0.000 0.784 525 Q CB 2.026 30.715 28.738 -0.081 0.000 1.243 525 Q HN 0.774 nan 8.270 nan 0.000 0.465 526 A N 4.167 126.782 122.820 -0.342 0.000 2.317 526 A HA 0.374 3.413 4.320 -2.134 0.000 0.327 526 A C 0.252 177.355 177.584 -0.802 0.000 1.178 526 A CA -0.294 51.321 52.037 -0.703 0.000 0.817 526 A CB 0.590 19.403 19.000 -0.312 0.000 1.189 526 A HN 1.134 nan 8.150 nan 0.000 0.489 527 N N 0.889 118.740 118.700 -1.415 0.000 2.714 527 N HA -0.248 3.212 4.740 -2.134 0.000 0.250 527 N C 0.967 176.279 175.510 -0.330 0.000 1.117 527 N CA 1.287 53.943 53.050 -0.656 0.000 0.719 527 N CB -0.681 37.627 38.487 -0.300 0.000 1.081 527 N HN 2.198 nan 8.380 nan 0.000 0.557 528 G N -1.340 107.272 108.800 -0.313 0.000 2.184 528 G HA2 -0.314 2.365 3.960 -2.134 0.000 0.264 528 G HA3 -0.314 2.365 3.960 -2.134 0.000 0.264 528 G C 0.154 174.995 174.900 -0.098 0.000 0.975 528 G CA 0.534 45.528 45.100 -0.175 0.000 0.642 528 G HN 0.558 nan 8.290 nan 0.000 0.536 529 N N 1.123 119.723 118.700 -0.166 0.000 2.347 529 N HA 0.317 3.777 4.740 -2.134 0.000 0.253 529 N C -0.036 175.395 175.510 -0.131 0.000 1.274 529 N CA -0.350 52.648 53.050 -0.087 0.000 0.941 529 N CB 0.288 38.721 38.487 -0.090 0.000 1.200 529 N HN 0.162 nan 8.380 nan 0.000 0.514 530 D N 1.308 121.699 120.400 -0.015 0.000 2.488 530 D HA 0.095 3.455 4.640 -2.134 0.000 0.238 530 D C -1.831 174.328 176.300 -0.235 0.000 1.138 530 D CA -0.343 53.618 54.000 -0.065 0.000 0.873 530 D CB 0.103 41.000 40.800 0.163 0.000 1.183 530 D HN 0.281 nan 8.370 nan 0.000 0.458 531 P HA 0.187 nan 4.420 nan 0.000 0.276 531 P C -0.668 176.435 177.300 -0.328 0.000 1.244 531 P CA -0.338 62.446 63.100 -0.525 0.000 0.801 531 P CB 1.256 32.253 31.700 -1.172 0.000 1.006 532 E N 0.601 120.654 120.200 -0.246 0.000 2.312 532 E HA 0.503 3.573 4.350 -2.134 0.000 0.267 532 E C -0.676 175.714 176.600 -0.351 0.000 0.894 532 E CA -0.979 55.255 56.400 -0.277 0.000 0.773 532 E CB 1.666 31.203 29.700 -0.271 0.000 1.241 532 E HN 0.317 nan 8.360 nan 0.000 0.432 533 L N 1.972 122.888 121.223 -0.512 0.000 2.325 533 L HA 0.520 3.580 4.340 -2.134 0.000 0.279 533 L C -0.948 175.433 176.870 -0.815 0.000 1.054 533 L CA -0.426 54.147 54.840 -0.446 0.000 0.804 533 L CB 0.344 42.240 42.059 -0.272 0.000 1.200 533 L HN 0.443 nan 8.230 nan 0.000 0.436 534 F N 0.503 120.277 119.950 -0.293 0.000 2.588 534 F HA 0.310 2.815 4.527 -3.369 0.000 0.314 534 F C -0.126 175.522 175.800 -0.253 0.000 1.134 534 F CA -0.764 56.958 58.000 -0.464 0.000 0.961 534 F CB 1.850 40.242 39.000 -1.012 0.000 1.239 534 F HN 0.297 nan 8.300 nan 0.000 0.448 535 Q N 2.887 122.695 119.800 0.012 0.000 2.295 535 Q HA 0.475 3.535 4.340 -2.134 0.000 0.259 535 Q C -0.513 175.638 176.000 0.251 0.000 0.976 535 Q CA -0.031 55.850 55.803 0.130 0.000 0.923 535 Q CB 0.679 29.514 28.738 0.162 0.000 1.185 535 Q HN 0.540 nan 8.270 nan 0.000 0.410 536 I N 7.032 127.777 120.570 0.291 0.000 2.668 536 I HA 0.059 2.949 4.170 -2.134 0.000 0.285 536 I C -1.812 174.434 176.117 0.216 0.000 1.168 536 I CA -1.671 59.814 61.300 0.308 0.000 1.424 536 I CB 0.358 38.451 38.000 0.156 0.000 1.377 536 I HN 0.524 nan 8.210 nan 0.000 0.560 537 P HA -0.003 nan 4.420 nan 0.000 0.260 537 P C -1.999 175.365 177.300 0.105 0.000 1.185 537 P CA -0.705 62.483 63.100 0.147 0.000 0.763 537 P CB 0.100 31.871 31.700 0.118 0.000 0.776 538 P HA -0.215 nan 4.420 nan 0.000 0.216 538 P C 1.353 178.695 177.300 0.070 0.000 1.150 538 P CA 1.392 64.547 63.100 0.091 0.000 0.843 538 P CB -0.182 31.573 31.700 0.092 0.000 0.787 539 E N 0.106 120.343 120.200 0.061 0.000 2.472 539 E HA -0.119 2.951 4.350 -2.134 0.000 0.200 539 E C 1.436 178.059 176.600 0.038 0.000 1.046 539 E CA 0.882 57.309 56.400 0.045 0.000 0.871 539 E CB -0.914 28.810 29.700 0.039 0.000 0.806 539 E HN 0.320 nan 8.360 nan 0.000 0.533 540 L N 0.830 122.078 121.223 0.042 0.000 2.529 540 L HA 0.157 3.216 4.340 -2.134 0.000 0.223 540 L C 0.496 177.386 176.870 0.034 0.000 1.113 540 L CA -0.065 54.794 54.840 0.031 0.000 0.861 540 L CB 0.602 42.672 42.059 0.018 0.000 1.012 540 L HN -0.110 nan 8.230 nan 0.000 0.461 541 V N 2.274 122.214 119.914 0.043 0.000 2.304 541 V HA 0.154 2.994 4.120 -2.134 0.000 0.269 541 V C -0.017 176.111 176.094 0.057 0.000 1.036 541 V CA -0.508 61.818 62.300 0.043 0.000 0.840 541 V CB 1.378 33.226 31.823 0.042 0.000 1.036 541 V HN 0.050 nan 8.190 nan 0.000 0.466 542 L N 5.809 127.067 121.223 0.059 0.000 2.315 542 L HA 0.442 3.501 4.340 -2.134 0.000 0.283 542 L C 0.163 177.066 176.870 0.056 0.000 1.089 542 L CA 0.688 55.553 54.840 0.042 0.000 0.833 542 L CB 0.235 42.311 42.059 0.028 0.000 1.170 542 L HN 0.647 nan 8.230 nan 0.000 0.442 543 E N 3.246 123.467 120.200 0.034 0.000 2.244 543 E HA 0.603 3.673 4.350 -2.134 0.000 0.266 543 E C -1.358 175.202 176.600 -0.067 0.000 0.914 543 E CA -0.990 55.435 56.400 0.042 0.000 0.794 543 E CB 2.444 32.207 29.700 0.105 0.000 1.210 543 E HN 0.391 nan 8.360 nan 0.000 0.414 544 V N 3.671 123.516 119.914 -0.115 0.000 2.407 544 V HA 0.298 3.138 4.120 -2.134 0.000 0.291 544 V C -2.296 173.774 176.094 -0.040 0.000 1.018 544 V CA -1.984 60.201 62.300 -0.191 0.000 0.842 544 V CB 1.347 32.830 31.823 -0.567 0.000 0.996 544 V HN 0.563 nan 8.190 nan 0.000 0.426 545 P HA 0.229 nan 4.420 nan 0.000 0.271 545 P C -0.748 176.607 177.300 0.091 0.000 1.216 545 P CA -0.070 63.043 63.100 0.021 0.000 0.771 545 P CB 0.795 32.507 31.700 0.020 0.000 0.864 546 I N 4.549 125.211 120.570 0.154 0.000 2.304 546 I HA 0.313 3.203 4.170 -2.134 0.000 0.291 546 I C 1.154 177.483 176.117 0.353 0.000 1.018 546 I CA -0.345 61.122 61.300 0.279 0.000 1.260 546 I CB 0.286 38.532 38.000 0.409 0.000 1.390 546 I HN 0.431 nan 8.210 nan 0.000 0.475 547 R N 5.361 126.032 120.500 0.286 0.000 2.888 547 R HA 0.530 3.590 4.340 -2.134 0.000 0.264 547 R C -1.291 175.052 176.300 0.072 0.000 1.045 547 R CA -0.687 55.575 56.100 0.271 0.000 0.962 547 R CB 2.172 32.598 30.300 0.211 0.000 1.210 547 R HN 0.566 nan 8.270 nan 0.000 0.479 548 H N 1.597 120.554 119.070 -0.188 0.000 2.495 548 H HA 0.326 3.601 4.556 -2.134 0.000 0.348 548 H C -1.780 173.214 175.328 -0.557 0.000 1.113 548 H CA -2.008 53.746 56.048 -0.490 0.000 1.195 548 H CB 2.554 31.920 29.762 -0.660 0.000 1.521 548 H HN 0.356 nan 8.280 nan 0.000 0.509 549 P HA -0.012 nan 4.420 nan 0.000 0.230 549 P C 0.609 177.608 177.300 -0.501 0.000 1.158 549 P CA 0.859 63.305 63.100 -1.089 0.000 0.769 549 P CB 0.815 31.658 31.700 -1.428 0.000 0.807 550 K N -1.215 119.020 120.400 -0.275 0.000 2.362 550 K HA 0.181 3.220 4.320 -2.134 0.000 0.203 550 K C 0.575 177.001 176.600 -0.290 0.000 1.198 550 K CA 0.167 56.264 56.287 -0.318 0.000 0.908 550 K CB 0.230 32.409 32.500 -0.535 0.000 1.236 550 K HN 0.125 nan 8.250 nan 0.000 0.487 551 F N 2.503 122.305 119.950 -0.247 0.000 2.404 551 F HA 0.057 3.304 4.527 -2.134 0.000 0.359 551 F C 1.169 176.648 175.800 -0.534 0.000 1.134 551 F CA -0.696 56.927 58.000 -0.628 0.000 1.160 551 F CB 0.884 39.047 39.000 -1.395 0.000 1.186 551 F HN 0.009 nan 8.300 nan 0.000 0.526 552 D N 4.443 124.783 120.400 -0.100 0.000 2.218 552 D HA -0.175 3.185 4.640 -2.134 0.000 0.204 552 D C 1.982 178.306 176.300 0.041 0.000 0.976 552 D CA 1.165 55.164 54.000 -0.002 0.000 0.853 552 D CB 0.055 40.900 40.800 0.074 0.000 0.939 552 D HN 0.660 nan 8.370 nan 0.000 0.481 553 W N -0.541 120.860 121.300 0.168 0.000 2.519 553 W HA -0.071 3.308 4.660 -2.134 0.000 0.266 553 W C 1.568 178.163 176.519 0.127 0.000 1.253 553 W CA -0.318 57.088 57.345 0.102 0.000 1.274 553 W CB -1.416 28.059 29.460 0.024 0.000 1.114 553 W HN -0.096 nan 8.180 nan 0.000 0.596 554 F N 3.805 123.551 119.950 -0.341 0.000 2.091 554 F HA -0.301 2.945 4.527 -2.134 0.000 0.299 554 F C 2.747 178.584 175.800 0.062 0.000 1.103 554 F CA 3.441 61.331 58.000 -0.183 0.000 1.228 554 F CB -0.313 38.488 39.000 -0.332 0.000 0.984 554 F HN -0.110 nan 8.300 nan 0.000 0.477 555 K N -0.504 120.036 120.400 0.234 0.000 2.218 555 K HA -0.213 2.827 4.320 -2.134 0.000 0.205 555 K C 1.192 177.850 176.600 0.096 0.000 1.046 555 K CA 2.081 58.468 56.287 0.168 0.000 0.933 555 K CB -0.585 32.003 32.500 0.146 0.000 0.728 555 K HN 0.232 nan 8.250 nan 0.000 0.454 556 D N 0.808 121.272 120.400 0.106 0.000 2.349 556 D HA 0.016 3.376 4.640 -2.134 0.000 0.224 556 D C 1.525 177.850 176.300 0.041 0.000 1.029 556 D CA 0.433 54.482 54.000 0.082 0.000 0.879 556 D CB 0.142 41.005 40.800 0.106 0.000 0.906 556 D HN 0.283 nan 8.370 nan 0.000 0.528 557 L N -0.004 121.209 121.223 -0.017 0.000 2.362 557 L HA 0.013 3.072 4.340 -2.134 0.000 0.219 557 L C 1.597 178.458 176.870 -0.014 0.000 1.134 557 L CA 0.638 55.434 54.840 -0.073 0.000 0.807 557 L CB -0.343 41.559 42.059 -0.262 0.000 0.927 557 L HN 0.096 nan 8.230 nan 0.000 0.447 558 G N 0.573 109.381 108.800 0.013 0.000 2.176 558 G HA2 -0.279 2.400 3.960 -2.134 0.000 0.252 558 G HA3 -0.279 2.400 3.960 -2.134 0.000 0.252 558 G C 0.113 175.043 174.900 0.050 0.000 1.024 558 G CA -0.111 45.025 45.100 0.059 0.000 0.755 558 G HN 0.246 nan 8.290 nan 0.000 0.507 559 L N -0.172 121.028 121.223 -0.038 0.000 2.350 559 L HA 0.665 3.725 4.340 -2.134 0.000 0.275 559 L C 0.749 177.490 176.870 -0.214 0.000 1.099 559 L CA -0.344 54.407 54.840 -0.148 0.000 0.808 559 L CB 1.193 43.136 42.059 -0.193 0.000 1.149 559 L HN 0.466 nan 8.230 nan 0.000 0.442 560 K N 1.683 121.764 120.400 -0.532 0.000 2.509 560 K HA 0.560 3.599 4.320 -2.134 0.000 0.266 560 K C -1.758 174.871 176.600 0.049 0.000 0.987 560 K CA -1.041 55.092 56.287 -0.256 0.000 0.868 560 K CB 2.543 34.822 32.500 -0.368 0.000 1.421 560 K HN 0.538 nan 8.250 nan 0.000 0.444 561 W N 1.706 123.017 121.300 0.018 0.000 3.047 561 W HA 0.364 3.747 4.660 -2.128 0.000 0.341 561 W C -1.200 175.430 176.519 0.184 0.000 1.225 561 W CA -0.905 56.521 57.345 0.134 0.000 1.150 561 W CB 1.870 31.295 29.460 -0.058 0.000 1.470 561 W HN 0.708 nan 8.180 nan 0.000 0.578 562 Y N -0.100 120.213 120.300 0.021 0.000 2.335 562 Y HA 0.586 3.860 4.550 -2.128 0.000 0.323 562 Y C 0.939 177.078 175.900 0.398 0.000 1.224 562 Y CA -0.218 57.923 58.100 0.067 0.000 1.241 562 Y CB 0.333 38.682 38.460 -0.184 0.000 1.235 562 Y HN 0.433 nan 8.280 nan 0.000 0.492 563 G N 1.127 110.185 108.800 0.429 0.000 2.551 563 G HA2 0.004 2.684 3.960 -2.134 0.000 0.216 563 G HA3 0.004 2.684 3.960 -2.134 0.000 0.216 563 G C -0.307 174.934 174.900 0.568 0.000 1.137 563 G CA 0.050 45.453 45.100 0.505 0.000 0.798 563 G HN 0.515 nan 8.290 nan 0.000 0.536 564 L N 2.590 124.097 121.223 0.473 0.000 2.264 564 L HA 0.479 3.539 4.340 -2.134 0.000 0.287 564 L C -2.311 174.670 176.870 0.185 0.000 1.039 564 L CA -2.654 52.346 54.840 0.267 0.000 0.829 564 L CB 1.682 43.835 42.059 0.157 0.000 1.211 564 L HN -0.164 nan 8.230 nan 0.000 0.427 565 P HA 0.388 nan 4.420 nan 0.000 0.293 565 P C -1.438 175.752 177.300 -0.183 0.000 1.313 565 P CA -0.404 62.526 63.100 -0.284 0.000 0.787 565 P CB 1.532 32.712 31.700 -0.867 0.000 0.910 566 A N 4.136 126.845 122.820 -0.184 0.000 2.745 566 A HA 0.382 3.422 4.320 -2.134 0.000 0.301 566 A C -0.453 176.885 177.584 -0.411 0.000 1.188 566 A CA -0.585 51.285 52.037 -0.278 0.000 0.746 566 A CB 0.595 19.461 19.000 -0.223 0.000 1.207 566 A HN 0.281 nan 8.150 nan 0.000 0.432 567 V N 2.669 122.172 119.914 -0.686 0.000 2.521 567 V HA 0.258 3.098 4.120 -2.134 0.000 0.286 567 V C 1.266 176.912 176.094 -0.746 0.000 1.034 567 V CA 1.262 63.101 62.300 -0.768 0.000 1.045 567 V CB 1.069 32.237 31.823 -1.092 0.000 0.974 567 V HN 1.099 nan 8.190 nan 0.000 0.480 568 S N 1.808 117.267 115.700 -0.402 0.000 2.780 568 S HA 0.059 3.249 4.470 -2.134 0.000 0.248 568 S C 0.769 175.295 174.600 -0.123 0.000 1.036 568 S CA 0.067 58.120 58.200 -0.245 0.000 1.061 568 S CB -0.392 62.700 63.200 -0.180 0.000 1.037 568 S HN 0.911 nan 8.310 nan 0.000 0.584 569 N N 0.359 118.984 118.700 -0.124 0.000 2.187 569 N HA 0.308 3.768 4.740 -2.134 0.000 0.212 569 N C 0.266 175.782 175.510 0.009 0.000 1.152 569 N CA -0.499 52.516 53.050 -0.058 0.000 0.872 569 N CB 0.120 38.558 38.487 -0.082 0.000 1.025 569 N HN 0.269 nan 8.380 nan 0.000 0.514 570 M N 1.085 120.713 119.600 0.045 0.000 2.371 570 M HA 0.343 3.542 4.480 -2.134 0.000 0.301 570 M C -0.669 175.748 176.300 0.196 0.000 1.173 570 M CA -0.825 54.563 55.300 0.147 0.000 1.020 570 M CB 2.015 34.738 32.600 0.206 0.000 1.490 570 M HN 0.095 nan 8.290 nan 0.000 0.485 571 L N 2.202 123.548 121.223 0.204 0.000 2.333 571 L HA 0.491 3.551 4.340 -2.134 0.000 0.280 571 L C -1.400 175.598 176.870 0.214 0.000 1.004 571 L CA -0.967 53.986 54.840 0.189 0.000 0.820 571 L CB 1.297 43.416 42.059 0.101 0.000 1.247 571 L HN 0.539 nan 8.230 nan 0.000 0.416 572 L N 4.959 126.321 121.223 0.233 0.000 2.278 572 L HA 0.401 3.461 4.340 -2.134 0.000 0.287 572 L C -0.346 176.578 176.870 0.090 0.000 1.072 572 L CA 0.414 55.293 54.840 0.066 0.000 0.819 572 L CB 1.040 43.133 42.059 0.057 0.000 1.176 572 L HN 0.701 nan 8.230 nan 0.000 0.435 573 E N 5.500 125.671 120.200 -0.049 0.000 2.133 573 E HA 0.522 3.592 4.350 -2.134 0.000 0.274 573 E C -1.367 175.180 176.600 -0.087 0.000 0.930 573 E CA -0.456 55.923 56.400 -0.035 0.000 0.770 573 E CB 0.928 30.595 29.700 -0.055 0.000 1.104 573 E HN 0.690 nan 8.360 nan 0.000 0.403 574 I N 3.357 123.883 120.570 -0.073 0.000 2.478 574 I HA 0.321 3.210 4.170 -2.134 0.000 0.287 574 I C 0.730 176.624 176.117 -0.372 0.000 1.042 574 I CA -0.665 60.467 61.300 -0.279 0.000 1.067 574 I CB 2.067 39.869 38.000 -0.330 0.000 1.233 574 I HN 0.842 nan 8.210 nan 0.000 0.431 575 G N 4.238 112.788 108.800 -0.416 0.000 2.379 575 G HA2 -0.115 2.565 3.960 -2.134 0.000 0.297 575 G HA3 -0.115 2.565 3.960 -2.134 0.000 0.297 575 G C 1.050 175.979 174.900 0.048 0.000 1.004 575 G CA 0.830 45.850 45.100 -0.134 0.000 0.921 575 G HN 1.578 nan 8.290 nan 0.000 0.511 576 G N -2.018 106.778 108.800 -0.008 0.000 2.225 576 G HA2 -0.258 2.422 3.960 -2.134 0.000 0.254 576 G HA3 -0.258 2.422 3.960 -2.134 0.000 0.254 576 G C 0.549 175.416 174.900 -0.056 0.000 0.988 576 G CA 0.553 45.658 45.100 0.009 0.000 0.625 576 G HN 1.311 nan 8.290 nan 0.000 0.527 577 L N 0.800 121.937 121.223 -0.144 0.000 2.395 577 L HA 0.548 3.608 4.340 -2.134 0.000 0.269 577 L C 0.353 177.008 176.870 -0.358 0.000 1.133 577 L CA -0.309 54.335 54.840 -0.327 0.000 0.812 577 L CB 0.928 42.682 42.059 -0.507 0.000 1.125 577 L HN 0.177 nan 8.230 nan 0.000 0.452 578 E N 2.762 122.676 120.200 -0.476 0.000 2.155 578 E HA 0.350 3.420 4.350 -2.134 0.000 0.264 578 E C -1.495 174.830 176.600 -0.459 0.000 0.886 578 E CA -0.390 55.824 56.400 -0.309 0.000 0.752 578 E CB 1.600 31.205 29.700 -0.157 0.000 1.133 578 E HN 0.282 nan 8.360 nan 0.000 0.414 579 F N 1.871 121.802 119.950 -0.032 0.000 2.293 579 F HA 0.101 3.346 4.527 -2.137 0.000 0.370 579 F C 1.474 177.313 175.800 0.065 0.000 1.090 579 F CA -0.536 57.467 58.000 0.005 0.000 1.133 579 F CB 1.116 40.103 39.000 -0.022 0.000 1.360 579 F HN 0.397 nan 8.300 nan 0.000 0.489 580 S N 1.075 116.886 115.700 0.185 0.000 2.561 580 S HA 0.295 3.485 4.470 -2.134 0.000 0.225 580 S C 0.760 175.478 174.600 0.197 0.000 0.977 580 S CA 0.223 58.518 58.200 0.158 0.000 0.926 580 S CB 0.075 63.338 63.200 0.106 0.000 0.769 580 S HN 0.482 nan 8.310 nan 0.000 0.533 581 A N 0.995 123.984 122.820 0.281 0.000 2.466 581 A HA 0.588 3.628 4.320 -2.134 0.000 0.291 581 A C -0.110 177.711 177.584 0.395 0.000 1.234 581 A CA -0.651 51.582 52.037 0.327 0.000 0.752 581 A CB 0.208 19.420 19.000 0.353 0.000 1.153 581 A HN 0.995 nan 8.150 nan 0.000 0.458 582 C N 0.637 120.115 119.300 0.296 0.000 3.327 582 C HA 0.463 3.642 4.460 -2.134 0.000 0.192 582 C C -2.775 172.343 174.990 0.214 0.000 1.603 582 C CA -1.870 57.297 59.018 0.250 0.000 1.222 582 C CB -0.354 27.569 27.740 0.304 0.000 1.981 582 C HN 0.552 nan 8.230 nan 0.000 0.563 583 P HA 0.224 nan 4.420 nan 0.000 0.262 583 P C -0.529 176.777 177.300 0.010 0.000 1.182 583 P CA 1.137 64.186 63.100 -0.087 0.000 0.761 583 P CB 0.241 31.861 31.700 -0.134 0.000 0.795 584 F N 0.050 119.928 119.950 -0.119 0.000 2.603 584 F HA 0.798 4.046 4.527 -2.132 0.000 0.317 584 F C -0.624 175.091 175.800 -0.142 0.000 1.066 584 F CA -1.283 56.661 58.000 -0.093 0.000 0.941 584 F CB 1.589 40.412 39.000 -0.296 0.000 1.291 584 F HN 0.381 nan 8.300 nan 0.000 0.472 585 S N 0.020 115.831 115.700 0.186 0.000 2.556 585 S HA 0.919 4.109 4.470 -2.134 0.000 0.271 585 S C -0.747 173.821 174.600 -0.053 0.000 1.135 585 S CA -0.179 58.052 58.200 0.051 0.000 0.858 585 S CB 1.424 64.728 63.200 0.174 0.000 1.114 585 S HN 1.454 nan 8.310 nan 0.000 0.468 586 G N 0.171 108.889 108.800 -0.137 0.000 3.377 586 G HA2 0.766 3.445 3.960 -2.134 0.000 0.182 586 G HA3 0.766 3.445 3.960 -2.134 0.000 0.182 586 G C -1.354 173.545 174.900 -0.000 0.000 1.166 586 G CA -0.368 44.580 45.100 -0.253 0.000 0.771 586 G HN 1.101 nan 8.290 nan 0.000 0.701 587 W N -1.779 119.525 121.300 0.007 0.000 3.047 587 W HA 0.797 4.176 4.660 -2.135 0.000 0.341 587 W C -1.498 175.030 176.519 0.014 0.000 1.225 587 W CA -2.131 55.230 57.345 0.027 0.000 1.150 587 W CB 0.512 30.031 29.460 0.099 0.000 1.470 587 W HN 0.436 nan 8.180 nan 0.000 0.578 588 Y N 2.346 122.850 120.300 0.341 0.000 2.336 588 Y HA 0.298 3.567 4.550 -2.134 0.000 0.331 588 Y C 0.908 176.882 175.900 0.123 0.000 1.211 588 Y CA -0.796 57.377 58.100 0.121 0.000 1.346 588 Y CB 1.355 39.790 38.460 -0.041 0.000 1.271 588 Y HN 0.385 nan 8.280 nan 0.000 0.538 589 M N 2.266 122.025 119.600 0.265 0.000 2.264 589 M HA 0.315 3.514 4.480 -2.134 0.000 0.352 589 M C 1.083 177.380 176.300 -0.005 0.000 1.173 589 M CA 0.034 55.413 55.300 0.132 0.000 1.075 589 M CB 1.256 33.911 32.600 0.093 0.000 1.621 589 M HN 0.886 nan 8.290 nan 0.000 0.457 590 G N 1.258 110.014 108.800 -0.073 0.000 2.442 590 G HA2 -0.254 2.425 3.960 -2.134 0.000 0.219 590 G HA3 -0.254 2.425 3.960 -2.134 0.000 0.219 590 G C 1.173 175.915 174.900 -0.264 0.000 1.141 590 G CA 1.549 46.518 45.100 -0.219 0.000 0.763 590 G HN 0.889 nan 8.290 nan 0.000 0.554 591 T N -0.701 113.739 114.554 -0.190 0.000 2.881 591 T HA -0.060 3.009 4.350 -2.134 0.000 0.270 591 T C 1.928 176.462 174.700 -0.277 0.000 1.068 591 T CA 1.610 63.558 62.100 -0.253 0.000 1.131 591 T CB -0.291 68.396 68.868 -0.301 0.000 0.871 591 T HN 0.513 nan 8.240 nan 0.000 0.479 592 E N 1.010 121.067 120.200 -0.237 0.000 2.085 592 E HA -0.076 2.994 4.350 -2.134 0.000 0.194 592 E C 2.115 178.431 176.600 -0.474 0.000 0.994 592 E CA 1.567 57.833 56.400 -0.224 0.000 0.801 592 E CB -0.364 29.344 29.700 0.014 0.000 0.743 592 E HN 0.605 nan 8.360 nan 0.000 0.453 593 I N 0.171 120.278 120.570 -0.771 0.000 2.206 593 I HA -0.079 2.810 4.170 -2.134 0.000 0.239 593 I C 2.575 178.088 176.117 -1.007 0.000 1.078 593 I CA 1.103 61.663 61.300 -1.233 0.000 1.367 593 I CB -0.462 36.655 38.000 -1.472 0.000 1.078 593 I HN 0.112 nan 8.210 nan 0.000 0.413 594 G N 0.313 108.743 108.800 -0.617 0.000 2.421 594 G HA2 -0.064 2.615 3.960 -2.134 0.000 0.217 594 G HA3 -0.064 2.615 3.960 -2.134 0.000 0.217 594 G C 1.600 176.418 174.900 -0.136 0.000 1.143 594 G CA 0.681 45.617 45.100 -0.274 0.000 0.784 594 G HN 0.214 nan 8.290 nan 0.000 0.541 595 V N 0.338 120.129 119.914 -0.206 0.000 2.403 595 V HA 0.067 2.907 4.120 -2.134 0.000 0.239 595 V C 2.781 178.798 176.094 -0.129 0.000 1.041 595 V CA 0.946 63.160 62.300 -0.143 0.000 1.051 595 V CB -0.258 31.455 31.823 -0.183 0.000 0.704 595 V HN 0.112 nan 8.190 nan 0.000 0.472 596 R N 0.558 120.947 120.500 -0.185 0.000 2.052 596 R HA -0.008 3.051 4.340 -2.134 0.000 0.224 596 R C 1.976 178.214 176.300 -0.103 0.000 1.149 596 R CA 1.390 57.408 56.100 -0.136 0.000 0.962 596 R CB -1.089 29.123 30.300 -0.147 0.000 0.856 596 R HN 0.463 nan 8.270 nan 0.000 0.433 597 D N 0.246 120.495 120.400 -0.253 0.000 2.117 597 D HA -0.147 3.213 4.640 -2.134 0.000 0.197 597 D C 2.021 178.336 176.300 0.024 0.000 0.987 597 D CA 1.287 55.137 54.000 -0.250 0.000 0.829 597 D CB -0.218 40.002 40.800 -0.967 0.000 0.961 597 D HN 0.363 nan 8.370 nan 0.000 0.460 598 Y N -0.571 119.631 120.300 -0.164 0.000 2.397 598 Y HA -0.021 3.248 4.550 -2.134 0.000 0.292 598 Y C 2.239 178.178 175.900 0.064 0.000 1.115 598 Y CA 0.110 58.197 58.100 -0.021 0.000 1.208 598 Y CB 0.440 38.864 38.460 -0.062 0.000 1.046 598 Y HN 0.034 nan 8.280 nan 0.000 0.552 599 C N -1.207 118.192 119.300 0.165 0.000 3.364 599 C HA 0.158 3.338 4.460 -2.134 0.000 0.340 599 C C 0.150 175.177 174.990 0.062 0.000 1.336 599 C CA -0.685 58.397 59.018 0.107 0.000 1.778 599 C CB -0.469 27.311 27.740 0.066 0.000 2.398 599 C HN 0.226 nan 8.230 nan 0.000 0.667 600 D N 2.357 122.786 120.400 0.048 0.000 2.571 600 D HA -0.025 3.335 4.640 -2.134 0.000 0.231 600 D C 1.036 177.369 176.300 0.055 0.000 1.133 600 D CA 0.557 54.577 54.000 0.033 0.000 0.862 600 D CB 0.462 41.281 40.800 0.031 0.000 1.179 600 D HN 0.268 nan 8.370 nan 0.000 0.474 601 N N 0.612 119.334 118.700 0.036 0.000 2.205 601 N HA -0.157 3.302 4.740 -2.134 0.000 0.186 601 N C 1.396 176.930 175.510 0.040 0.000 1.015 601 N CA 0.969 54.044 53.050 0.041 0.000 0.862 601 N CB -0.078 38.428 38.487 0.030 0.000 0.986 601 N HN 0.411 nan 8.380 nan 0.000 0.429 602 S N -0.341 115.381 115.700 0.037 0.000 2.575 602 S HA 0.228 3.418 4.470 -2.134 0.000 0.215 602 S C 1.104 175.728 174.600 0.039 0.000 0.966 602 S CA -0.361 57.859 58.200 0.032 0.000 0.911 602 S CB 0.638 63.856 63.200 0.030 0.000 0.780 602 S HN 0.015 nan 8.310 nan 0.000 0.514 603 R N 0.275 120.816 120.500 0.067 0.000 2.702 603 R HA 0.393 3.453 4.340 -2.134 0.000 0.166 603 R C 0.854 177.206 176.300 0.087 0.000 1.402 603 R CA -0.468 55.697 56.100 0.107 0.000 1.077 603 R CB -1.089 29.328 30.300 0.195 0.000 1.947 603 R HN 0.292 nan 8.270 nan 0.000 0.494 604 Y N 1.569 121.977 120.300 0.179 0.000 2.421 604 Y HA -0.057 3.212 4.550 -2.135 0.000 0.292 604 Y C 0.789 176.755 175.900 0.110 0.000 1.136 604 Y CA 1.294 59.497 58.100 0.171 0.000 1.255 604 Y CB -0.250 38.377 38.460 0.279 0.000 0.991 604 Y HN 0.566 nan 8.280 nan 0.000 0.552 605 N N 0.899 119.735 118.700 0.227 0.000 2.714 605 N HA -0.220 3.240 4.740 -2.134 0.000 0.253 605 N C 0.416 176.006 175.510 0.133 0.000 1.024 605 N CA 0.397 53.532 53.050 0.141 0.000 0.726 605 N CB -1.066 37.475 38.487 0.091 0.000 0.908 605 N HN 0.634 nan 8.380 nan 0.000 0.542 606 I N -2.806 117.850 120.570 0.143 0.000 3.883 606 I HA 0.079 2.969 4.170 -2.134 0.000 0.326 606 I C 1.760 177.944 176.117 0.111 0.000 1.283 606 I CA -0.406 60.954 61.300 0.099 0.000 1.161 606 I CB -0.036 37.984 38.000 0.034 0.000 1.012 606 I HN 0.168 nan 8.210 nan 0.000 0.421 607 L N 1.243 122.554 121.223 0.146 0.000 2.012 607 L HA -0.189 2.871 4.340 -2.134 0.000 0.210 607 L C 2.705 179.746 176.870 0.286 0.000 1.073 607 L CA 1.828 56.788 54.840 0.200 0.000 0.748 607 L CB -0.569 41.584 42.059 0.157 0.000 0.891 607 L HN 0.348 nan 8.230 nan 0.000 0.431 608 E N -0.047 120.310 120.200 0.262 0.000 2.070 608 E HA -0.282 2.788 4.350 -2.134 0.000 0.197 608 E C 2.040 178.659 176.600 0.033 0.000 1.004 608 E CA 1.850 58.348 56.400 0.163 0.000 0.805 608 E CB -0.149 29.607 29.700 0.092 0.000 0.744 608 E HN 0.600 nan 8.360 nan 0.000 0.451 609 E N 0.294 120.507 120.200 0.021 0.000 2.077 609 E HA -0.148 2.922 4.350 -2.134 0.000 0.193 609 E C 2.255 178.808 176.600 -0.078 0.000 0.989 609 E CA 1.127 57.500 56.400 -0.046 0.000 0.800 609 E CB -0.012 29.666 29.700 -0.038 0.000 0.746 609 E HN 0.061 nan 8.360 nan 0.000 0.452 610 V N 1.533 121.452 119.914 0.008 0.000 2.307 610 V HA -0.251 2.589 4.120 -2.134 0.000 0.245 610 V C 2.385 178.479 176.094 0.001 0.000 1.045 610 V CA 1.809 64.147 62.300 0.063 0.000 1.024 610 V CB -0.765 31.193 31.823 0.225 0.000 0.651 610 V HN 0.330 nan 8.190 nan 0.000 0.449 611 A N -0.405 122.462 122.820 0.079 0.000 1.940 611 A HA -0.273 2.766 4.320 -2.134 0.000 0.219 611 A C 2.302 179.798 177.584 -0.147 0.000 1.176 611 A CA 2.126 54.200 52.037 0.063 0.000 0.631 611 A CB -0.478 18.662 19.000 0.233 0.000 0.814 611 A HN 0.537 nan 8.150 nan 0.000 0.446 612 K N -0.458 119.816 120.400 -0.209 0.000 2.097 612 K HA -0.108 2.932 4.320 -2.134 0.000 0.206 612 K C 1.978 178.352 176.600 -0.377 0.000 1.049 612 K CA 1.580 57.703 56.287 -0.274 0.000 0.933 612 K CB -0.128 32.232 32.500 -0.235 0.000 0.717 612 K HN 0.415 nan 8.250 nan 0.000 0.442 613 K N 0.029 120.105 120.400 -0.539 0.000 2.296 613 K HA 0.047 3.086 4.320 -2.134 0.000 0.200 613 K C 1.799 177.711 176.600 -1.147 0.000 1.048 613 K CA 0.732 56.429 56.287 -0.984 0.000 0.966 613 K CB 0.132 31.791 32.500 -1.402 0.000 0.754 613 K HN 0.125 nan 8.250 nan 0.000 0.466 614 M N 0.388 119.568 119.600 -0.700 0.000 2.619 614 M HA -0.057 3.143 4.480 -2.134 0.000 0.251 614 M C -0.211 175.935 176.300 -0.258 0.000 1.106 614 M CA 0.554 55.611 55.300 -0.405 0.000 1.086 614 M CB -0.026 32.479 32.600 -0.157 0.000 1.465 614 M HN 0.040 nan 8.290 nan 0.000 0.506 615 D N 1.590 121.825 120.400 -0.275 0.000 2.689 615 D HA -0.153 3.207 4.640 -2.134 0.000 0.237 615 D C -0.836 175.390 176.300 -0.123 0.000 1.148 615 D CA 0.441 54.325 54.000 -0.193 0.000 0.656 615 D CB -0.895 39.804 40.800 -0.168 0.000 1.050 615 D HN 0.288 nan 8.370 nan 0.000 0.426 616 L N -0.160 120.997 121.223 -0.109 0.000 2.439 616 L HA 0.317 3.377 4.340 -2.134 0.000 0.261 616 L C 0.986 177.785 176.870 -0.118 0.000 1.153 616 L CA -0.636 54.176 54.840 -0.046 0.000 0.808 616 L CB 0.485 42.584 42.059 0.065 0.000 1.126 616 L HN 0.022 nan 8.230 nan 0.000 0.460 617 D N 1.629 121.991 120.400 -0.064 0.000 2.359 617 D HA 0.148 3.508 4.640 -2.134 0.000 0.250 617 D C 0.436 176.607 176.300 -0.216 0.000 1.264 617 D CA 0.313 54.250 54.000 -0.106 0.000 0.911 617 D CB 0.687 41.472 40.800 -0.024 0.000 1.056 617 D HN 0.346 nan 8.370 nan 0.000 0.499 618 M N 2.585 121.902 119.600 -0.472 0.000 2.453 618 M HA 0.162 3.362 4.480 -2.134 0.000 0.239 618 M C 1.726 177.784 176.300 -0.404 0.000 1.151 618 M CA -0.119 54.601 55.300 -0.966 0.000 0.989 618 M CB 0.419 32.270 32.600 -1.248 0.000 1.548 618 M HN 0.265 nan 8.290 nan 0.000 0.479 619 R N 1.523 121.918 120.500 -0.175 0.000 2.075 619 R HA -0.048 3.011 4.340 -2.134 0.000 0.232 619 R C 0.057 176.381 176.300 0.040 0.000 1.126 619 R CA 1.073 57.137 56.100 -0.059 0.000 0.963 619 R CB 0.050 30.325 30.300 -0.042 0.000 0.858 619 R HN 0.345 nan 8.270 nan 0.000 0.435 620 K N -0.671 119.792 120.400 0.105 0.000 2.316 620 K HA 0.235 3.275 4.320 -2.134 0.000 0.251 620 K C 0.573 177.330 176.600 0.261 0.000 0.934 620 K CA -0.373 56.004 56.287 0.150 0.000 0.802 620 K CB 1.808 34.364 32.500 0.093 0.000 1.171 620 K HN -0.139 nan 8.250 nan 0.000 0.426 621 T N -2.265 112.408 114.554 0.198 0.000 2.833 621 T HA -0.213 2.857 4.350 -2.134 0.000 0.269 621 T C 1.790 176.532 174.700 0.070 0.000 1.054 621 T CA 1.634 63.811 62.100 0.128 0.000 1.135 621 T CB -0.466 68.430 68.868 0.046 0.000 0.869 621 T HN 0.616 nan 8.240 nan 0.000 0.466 622 S N 1.911 117.659 115.700 0.080 0.000 2.555 622 S HA -0.023 3.167 4.470 -2.134 0.000 0.230 622 S C 2.113 176.755 174.600 0.069 0.000 0.978 622 S CA 0.685 58.916 58.200 0.053 0.000 0.934 622 S CB -0.776 62.450 63.200 0.044 0.000 0.766 622 S HN 0.755 nan 8.310 nan 0.000 0.533 623 S N 1.931 117.704 115.700 0.122 0.000 2.515 623 S HA 0.155 3.345 4.470 -2.134 0.000 0.231 623 S C 1.009 175.681 174.600 0.120 0.000 0.987 623 S CA 0.356 58.638 58.200 0.135 0.000 0.936 623 S CB -1.053 62.263 63.200 0.193 0.000 0.766 623 S HN 0.678 nan 8.310 nan 0.000 0.528 624 L N 0.514 121.773 121.223 0.060 0.000 3.717 624 L HA -0.178 2.882 4.340 -2.134 0.000 0.414 624 L C 1.632 178.495 176.870 -0.012 0.000 1.228 624 L CA 0.719 55.539 54.840 -0.033 0.000 0.918 624 L CB -2.673 39.380 42.059 -0.010 0.000 1.865 624 L HN 0.741 nan 8.230 nan 0.000 0.922 625 W N 0.191 121.503 121.300 0.020 0.000 2.363 625 W HA -0.147 3.233 4.660 -2.134 0.000 0.296 625 W C 1.744 178.282 176.519 0.031 0.000 1.212 625 W CA 1.352 58.710 57.345 0.022 0.000 1.260 625 W CB -0.717 28.747 29.460 0.008 0.000 1.131 625 W HN 0.261 nan 8.180 nan 0.000 0.530 626 K N 1.034 120.901 120.400 -0.889 0.000 2.057 626 K HA -0.178 2.861 4.320 -2.134 0.000 0.207 626 K C 1.523 177.972 176.600 -0.251 0.000 1.049 626 K CA 2.448 58.296 56.287 -0.732 0.000 0.931 626 K CB -0.346 31.605 32.500 -0.915 0.000 0.714 626 K HN 0.078 nan 8.250 nan 0.000 0.440 627 D N 0.472 120.754 120.400 -0.197 0.000 2.117 627 D HA -0.130 3.230 4.640 -2.134 0.000 0.198 627 D C 1.983 178.286 176.300 0.005 0.000 0.982 627 D CA 0.943 54.894 54.000 -0.082 0.000 0.828 627 D CB 0.015 40.773 40.800 -0.069 0.000 0.967 627 D HN 0.191 nan 8.370 nan 0.000 0.464 628 Q N 0.269 120.098 119.800 0.048 0.000 2.050 628 Q HA -0.123 2.937 4.340 -2.134 0.000 0.202 628 Q C 2.336 178.432 176.000 0.159 0.000 0.980 628 Q CA 1.389 57.261 55.803 0.115 0.000 0.840 628 Q CB -0.217 28.609 28.738 0.147 0.000 0.898 628 Q HN 0.307 nan 8.270 nan 0.000 0.424 629 A N 0.892 123.818 122.820 0.178 0.000 1.908 629 A HA -0.197 2.843 4.320 -2.134 0.000 0.218 629 A C 2.058 179.758 177.584 0.195 0.000 1.181 629 A CA 1.229 53.402 52.037 0.226 0.000 0.627 629 A CB -0.690 18.463 19.000 0.255 0.000 0.818 629 A HN 0.349 nan 8.150 nan 0.000 0.445 630 L N 0.001 121.291 121.223 0.111 0.000 2.012 630 L HA -0.152 2.908 4.340 -2.134 0.000 0.210 630 L C 2.425 179.351 176.870 0.093 0.000 1.073 630 L CA 2.060 56.947 54.840 0.079 0.000 0.748 630 L CB -0.525 41.536 42.059 0.004 0.000 0.891 630 L HN 0.174 nan 8.230 nan 0.000 0.431 631 V N -0.220 119.751 119.914 0.096 0.000 2.343 631 V HA -0.242 2.598 4.120 -2.134 0.000 0.247 631 V C 2.632 178.808 176.094 0.137 0.000 1.051 631 V CA 1.856 64.216 62.300 0.100 0.000 1.036 631 V CB -0.727 31.156 31.823 0.099 0.000 0.654 631 V HN 0.470 nan 8.190 nan 0.000 0.451 632 E N 0.029 120.353 120.200 0.207 0.000 2.077 632 E HA -0.161 2.909 4.350 -2.134 0.000 0.193 632 E C 2.181 178.918 176.600 0.229 0.000 0.989 632 E CA 1.321 57.895 56.400 0.291 0.000 0.800 632 E CB -0.367 29.576 29.700 0.405 0.000 0.746 632 E HN 0.578 nan 8.360 nan 0.000 0.452 633 I N 1.940 122.671 120.570 0.269 0.000 2.151 633 I HA -0.310 2.580 4.170 -2.134 0.000 0.243 633 I C 2.155 178.362 176.117 0.151 0.000 1.080 633 I CA 1.111 62.594 61.300 0.305 0.000 1.339 633 I CB -0.364 37.856 38.000 0.367 0.000 1.039 633 I HN 0.081 nan 8.210 nan 0.000 0.409 634 N N 0.678 119.433 118.700 0.092 0.000 2.244 634 N HA -0.086 3.374 4.740 -2.134 0.000 0.183 634 N C 1.997 177.501 175.510 -0.010 0.000 1.016 634 N CA 1.243 54.304 53.050 0.019 0.000 0.866 634 N CB -0.040 38.449 38.487 0.003 0.000 0.980 634 N HN 0.366 nan 8.380 nan 0.000 0.430 635 I N 1.417 121.973 120.570 -0.024 0.000 2.226 635 I HA -0.241 2.648 4.170 -2.134 0.000 0.245 635 I C 2.430 178.418 176.117 -0.216 0.000 1.100 635 I CA 0.907 62.133 61.300 -0.124 0.000 1.374 635 I CB -0.217 37.667 38.000 -0.193 0.000 1.057 635 I HN 0.058 nan 8.210 nan 0.000 0.413 636 A N 0.111 122.760 122.820 -0.285 0.000 1.933 636 A HA -0.133 2.906 4.320 -2.134 0.000 0.218 636 A C 2.421 179.992 177.584 -0.021 0.000 1.175 636 A CA 1.535 53.386 52.037 -0.312 0.000 0.628 636 A CB -0.846 17.742 19.000 -0.686 0.000 0.814 636 A HN 0.241 nan 8.150 nan 0.000 0.444 637 V N 0.088 120.014 119.914 0.019 0.000 2.237 637 V HA -0.267 2.572 4.120 -2.134 0.000 0.245 637 V C 2.588 178.705 176.094 0.039 0.000 1.046 637 V CA 2.093 64.421 62.300 0.046 0.000 1.007 637 V CB -0.800 30.956 31.823 -0.111 0.000 0.638 637 V HN 0.585 nan 8.190 nan 0.000 0.445 638 L N -1.299 119.912 121.223 -0.020 0.000 2.012 638 L HA -0.236 2.824 4.340 -2.134 0.000 0.210 638 L C 2.499 179.411 176.870 0.069 0.000 1.073 638 L CA 2.186 57.027 54.840 0.002 0.000 0.748 638 L CB -0.786 41.269 42.059 -0.007 0.000 0.891 638 L HN 0.417 nan 8.230 nan 0.000 0.431 639 Y N 0.553 120.812 120.300 -0.068 0.000 2.128 639 Y HA -0.288 2.982 4.550 -2.134 0.000 0.284 639 Y C 2.770 178.664 175.900 -0.009 0.000 1.154 639 Y CA 1.851 59.903 58.100 -0.080 0.000 1.149 639 Y CB -0.212 38.130 38.460 -0.196 0.000 0.976 639 Y HN 0.079 nan 8.280 nan 0.000 0.505 640 S N 0.144 115.873 115.700 0.048 0.000 2.356 640 S HA -0.171 3.019 4.470 -2.134 0.000 0.223 640 S C 1.760 176.370 174.600 0.016 0.000 1.032 640 S CA 1.540 59.753 58.200 0.022 0.000 1.005 640 S CB -0.762 62.543 63.200 0.175 0.000 0.867 640 S HN 0.435 nan 8.310 nan 0.000 0.449 641 F N 2.002 121.911 119.950 -0.068 0.000 2.134 641 F HA -0.108 3.138 4.527 -2.135 0.000 0.299 641 F C 2.688 178.433 175.800 -0.092 0.000 1.097 641 F CA 1.157 59.130 58.000 -0.045 0.000 1.264 641 F CB -0.705 38.293 39.000 -0.003 0.000 1.001 641 F HN 0.222 nan 8.300 nan 0.000 0.479 642 Q N -0.762 119.069 119.800 0.053 0.000 2.119 642 Q HA -0.147 2.913 4.340 -2.134 0.000 0.201 642 Q C 2.340 178.247 176.000 -0.155 0.000 0.972 642 Q CA 1.721 57.491 55.803 -0.055 0.000 0.847 642 Q CB -0.367 28.329 28.738 -0.069 0.000 0.903 642 Q HN 0.264 nan 8.270 nan 0.000 0.433 643 S N 1.012 116.538 115.700 -0.290 0.000 2.402 643 S HA -0.106 3.084 4.470 -2.134 0.000 0.229 643 S C 0.909 175.395 174.600 -0.189 0.000 1.021 643 S CA 1.137 59.142 58.200 -0.326 0.000 0.974 643 S CB -0.036 62.837 63.200 -0.546 0.000 0.800 643 S HN 0.311 nan 8.310 nan 0.000 0.484 644 D N 0.306 120.610 120.400 -0.161 0.000 2.328 644 D HA 0.175 3.535 4.640 -2.134 0.000 0.221 644 D C 0.293 176.530 176.300 -0.105 0.000 1.072 644 D CA 0.142 54.065 54.000 -0.129 0.000 0.850 644 D CB -0.001 40.705 40.800 -0.157 0.000 0.922 644 D HN 0.072 nan 8.370 nan 0.000 0.516 645 K N -0.279 120.067 120.400 -0.090 0.000 3.096 645 K HA -0.144 2.896 4.320 -2.134 0.000 0.266 645 K C -1.161 175.409 176.600 -0.050 0.000 1.043 645 K CA 0.158 56.405 56.287 -0.066 0.000 0.758 645 K CB -1.450 31.011 32.500 -0.065 0.000 1.260 645 K HN -0.019 nan 8.250 nan 0.000 0.481 646 V N 1.583 121.480 119.914 -0.028 0.000 2.370 646 V HA 0.241 3.080 4.120 -2.134 0.000 0.283 646 V C 0.660 176.836 176.094 0.136 0.000 1.023 646 V CA -0.649 61.666 62.300 0.026 0.000 0.857 646 V CB 1.744 33.512 31.823 -0.092 0.000 0.985 646 V HN 0.327 nan 8.190 nan 0.000 0.443 647 T N 6.549 121.139 114.554 0.061 0.000 2.905 647 T HA 0.335 3.404 4.350 -2.134 0.000 0.299 647 T C -0.232 174.538 174.700 0.116 0.000 1.024 647 T CA 0.942 63.011 62.100 -0.052 0.000 1.151 647 T CB 0.069 68.764 68.868 -0.289 0.000 0.987 647 T HN 0.575 nan 8.240 nan 0.000 0.535 648 I N 2.373 122.960 120.570 0.028 0.000 2.908 648 I HA 0.580 3.470 4.170 -2.134 0.000 0.300 648 I C -1.449 174.713 176.117 0.075 0.000 1.385 648 I CA -0.968 60.397 61.300 0.109 0.000 1.004 648 I CB 1.939 39.946 38.000 0.011 0.000 1.309 648 I HN 0.439 nan 8.210 nan 0.000 0.449 649 V N 5.385 125.410 119.914 0.185 0.000 2.604 649 V HA 0.477 3.316 4.120 -2.134 0.000 0.305 649 V C -1.006 175.147 176.094 0.098 0.000 1.043 649 V CA -0.280 62.117 62.300 0.162 0.000 0.888 649 V CB 2.114 34.118 31.823 0.302 0.000 0.995 649 V HN 0.864 nan 8.190 nan 0.000 0.429 650 D N 4.057 124.491 120.400 0.057 0.000 2.344 650 D HA 0.144 3.504 4.640 -2.134 0.000 0.244 650 D C 1.284 177.586 176.300 0.003 0.000 1.134 650 D CA 0.168 54.182 54.000 0.023 0.000 0.930 650 D CB 0.476 41.262 40.800 -0.023 0.000 1.175 650 D HN 0.735 nan 8.370 nan 0.000 0.437 651 H N 0.300 119.300 119.070 -0.118 0.000 2.456 651 H HA -0.150 3.125 4.556 -2.134 0.000 0.296 651 H C 0.971 176.199 175.328 -0.166 0.000 1.079 651 H CA 1.318 57.264 56.048 -0.169 0.000 1.322 651 H CB -0.563 29.046 29.762 -0.254 0.000 1.388 651 H HN 0.530 nan 8.280 nan 0.000 0.538 652 H N 0.784 119.662 119.070 -0.320 0.000 2.299 652 H HA -0.072 3.204 4.556 -2.134 0.000 0.302 652 H C 2.493 177.803 175.328 -0.029 0.000 1.078 652 H CA 1.395 57.347 56.048 -0.159 0.000 1.323 652 H CB -0.300 29.337 29.762 -0.207 0.000 1.381 652 H HN 0.368 nan 8.280 nan 0.000 0.498 653 S N 0.367 116.123 115.700 0.094 0.000 2.370 653 S HA -0.151 3.039 4.470 -2.134 0.000 0.226 653 S C 2.395 177.067 174.600 0.121 0.000 1.033 653 S CA 1.243 59.501 58.200 0.096 0.000 1.011 653 S CB -0.291 62.958 63.200 0.082 0.000 0.852 653 S HN 0.500 nan 8.310 nan 0.000 0.457 654 A N 0.661 123.554 122.820 0.121 0.000 1.898 654 A HA -0.062 2.978 4.320 -2.134 0.000 0.216 654 A C 2.446 180.131 177.584 0.169 0.000 1.181 654 A CA 2.269 54.396 52.037 0.151 0.000 0.620 654 A CB -1.498 17.581 19.000 0.132 0.000 0.819 654 A HN 0.760 nan 8.150 nan 0.000 0.442 655 T N -2.151 112.488 114.554 0.142 0.000 2.857 655 T HA -0.131 2.939 4.350 -2.134 0.000 0.266 655 T C 1.765 176.595 174.700 0.216 0.000 1.048 655 T CA 1.369 63.575 62.100 0.178 0.000 1.139 655 T CB -0.377 68.565 68.868 0.123 0.000 0.874 655 T HN 0.585 nan 8.240 nan 0.000 0.455 656 E N 1.224 121.526 120.200 0.169 0.000 2.070 656 E HA -0.178 2.892 4.350 -2.134 0.000 0.197 656 E C 2.347 179.037 176.600 0.150 0.000 1.004 656 E CA 1.540 58.027 56.400 0.146 0.000 0.805 656 E CB -0.303 29.465 29.700 0.113 0.000 0.744 656 E HN 0.547 nan 8.360 nan 0.000 0.451 657 S N 0.060 115.858 115.700 0.163 0.000 2.382 657 S HA -0.153 3.037 4.470 -2.134 0.000 0.228 657 S C 1.484 176.205 174.600 0.203 0.000 1.027 657 S CA 1.122 59.420 58.200 0.163 0.000 0.991 657 S CB -0.424 62.877 63.200 0.167 0.000 0.823 657 S HN 0.377 nan 8.310 nan 0.000 0.469 658 F N 2.315 122.335 119.950 0.117 0.000 2.186 658 F HA -0.059 3.188 4.527 -2.134 0.000 0.299 658 F C 1.831 177.724 175.800 0.156 0.000 1.090 658 F CA 0.911 59.000 58.000 0.148 0.000 1.307 658 F CB -0.235 38.833 39.000 0.114 0.000 1.019 658 F HN 0.085 nan 8.300 nan 0.000 0.489 659 I N 0.736 121.375 120.570 0.115 0.000 2.208 659 I HA -0.313 2.577 4.170 -2.134 0.000 0.245 659 I C 2.447 178.536 176.117 -0.046 0.000 1.097 659 I CA 1.526 62.837 61.300 0.017 0.000 1.363 659 I CB -1.366 36.694 38.000 0.101 0.000 1.051 659 I HN 0.220 nan 8.210 nan 0.000 0.413 660 K N 0.116 120.523 120.400 0.012 0.000 2.057 660 K HA -0.271 2.769 4.320 -2.134 0.000 0.207 660 K C 2.331 178.926 176.600 -0.008 0.000 1.049 660 K CA 1.709 58.003 56.287 0.012 0.000 0.931 660 K CB -0.227 32.302 32.500 0.048 0.000 0.714 660 K HN 0.312 nan 8.250 nan 0.000 0.440 661 H N 0.355 119.352 119.070 -0.122 0.000 2.353 661 H HA -0.031 3.245 4.556 -2.133 0.000 0.300 661 H C 1.994 177.189 175.328 -0.221 0.000 1.090 661 H CA 2.113 58.068 56.048 -0.156 0.000 1.327 661 H CB -0.039 29.621 29.762 -0.171 0.000 1.383 661 H HN 0.136 nan 8.280 nan 0.000 0.508 662 M N 0.002 119.315 119.600 -0.478 0.000 2.086 662 M HA -0.163 3.036 4.480 -2.134 0.000 0.261 662 M C 2.179 178.417 176.300 -0.102 0.000 1.067 662 M CA 2.038 57.115 55.300 -0.372 0.000 1.116 662 M CB -0.111 32.308 32.600 -0.302 0.000 1.348 662 M HN 0.421 nan 8.290 nan 0.000 0.407 663 E N 0.084 120.226 120.200 -0.096 0.000 2.085 663 E HA -0.203 2.867 4.350 -2.134 0.000 0.194 663 E C 1.723 178.310 176.600 -0.022 0.000 0.994 663 E CA 1.233 57.613 56.400 -0.033 0.000 0.801 663 E CB -0.147 29.529 29.700 -0.039 0.000 0.743 663 E HN 0.482 nan 8.360 nan 0.000 0.453 664 N N 0.843 119.501 118.700 -0.070 0.000 2.069 664 N HA -0.171 3.288 4.740 -2.134 0.000 0.191 664 N C 1.658 177.108 175.510 -0.099 0.000 1.031 664 N CA 1.018 54.032 53.050 -0.060 0.000 0.852 664 N CB -0.241 38.229 38.487 -0.029 0.000 1.018 664 N HN 0.190 nan 8.380 nan 0.000 0.423 665 E N 0.407 120.469 120.200 -0.230 0.000 2.051 665 E HA -0.156 2.914 4.350 -2.134 0.000 0.192 665 E C 2.048 178.507 176.600 -0.235 0.000 0.991 665 E CA 0.862 57.090 56.400 -0.287 0.000 0.799 665 E CB -0.555 28.851 29.700 -0.489 0.000 0.748 665 E HN 0.488 nan 8.360 nan 0.000 0.449 666 Y N 1.093 121.295 120.300 -0.163 0.000 2.128 666 Y HA -0.205 3.064 4.550 -2.134 0.000 0.284 666 Y C 2.751 178.600 175.900 -0.085 0.000 1.154 666 Y CA 1.913 59.950 58.100 -0.105 0.000 1.149 666 Y CB -0.278 38.129 38.460 -0.088 0.000 0.976 666 Y HN -0.001 nan 8.280 nan 0.000 0.505 667 R N -0.048 120.488 120.500 0.060 0.000 2.075 667 R HA -0.167 2.893 4.340 -2.134 0.000 0.232 667 R C 2.211 178.500 176.300 -0.019 0.000 1.126 667 R CA 1.877 57.987 56.100 0.018 0.000 0.963 667 R CB -0.633 29.674 30.300 0.011 0.000 0.858 667 R HN 0.572 nan 8.270 nan 0.000 0.435 668 C N -1.899 117.376 119.300 -0.041 0.000 2.865 668 C HA 0.420 3.599 4.460 -2.134 0.000 0.280 668 C C 2.082 177.032 174.990 -0.066 0.000 1.255 668 C CA -0.389 58.606 59.018 -0.039 0.000 1.705 668 C CB -0.125 27.608 27.740 -0.012 0.000 2.080 668 C HN 0.479 nan 8.230 nan 0.000 0.591 669 R N -0.142 120.287 120.500 -0.118 0.000 2.517 669 R HA 0.313 3.373 4.340 -2.134 0.000 0.265 669 R C 1.526 177.712 176.300 -0.190 0.000 0.921 669 R CA 0.900 56.912 56.100 -0.147 0.000 1.054 669 R CB 0.526 30.716 30.300 -0.182 0.000 1.340 669 R HN 0.632 nan 8.270 nan 0.000 0.551 670 G N 0.019 108.691 108.800 -0.213 0.000 2.157 670 G HA2 -0.170 2.509 3.960 -2.134 0.000 0.248 670 G HA3 -0.170 2.509 3.960 -2.134 0.000 0.248 670 G C 0.140 174.768 174.900 -0.452 0.000 0.979 670 G CA 0.088 45.041 45.100 -0.245 0.000 0.650 670 G HN 0.791 nan 8.290 nan 0.000 0.529 671 G N -2.367 105.988 108.800 -0.742 0.000 2.320 671 G HA2 0.536 3.216 3.960 -2.134 0.000 0.297 671 G HA3 0.536 3.216 3.960 -2.134 0.000 0.297 671 G C -0.954 173.482 174.900 -0.773 0.000 1.344 671 G CA 0.364 44.707 45.100 -1.261 0.000 0.851 671 G HN 1.834 nan 8.290 nan 0.000 0.567 672 C N 2.208 121.189 119.300 -0.531 0.000 2.789 672 C HA 0.700 3.880 4.460 -2.134 0.000 0.367 672 C C -2.521 172.376 174.990 -0.155 0.000 1.062 672 C CA -1.232 57.636 59.018 -0.250 0.000 1.297 672 C CB 1.058 28.671 27.740 -0.212 0.000 1.794 672 C HN 0.680 nan 8.230 nan 0.000 0.474 673 P HA 0.407 nan 4.420 nan 0.000 0.271 673 P C -0.669 176.522 177.300 -0.180 0.000 1.220 673 P CA 0.544 63.252 63.100 -0.653 0.000 0.768 673 P CB 1.126 32.276 31.700 -0.917 0.000 0.848 674 A N 2.524 125.314 122.820 -0.050 0.000 2.488 674 A HA 0.434 3.474 4.320 -2.134 0.000 0.298 674 A C -1.170 176.480 177.584 0.109 0.000 1.044 674 A CA -0.542 51.569 52.037 0.122 0.000 0.693 674 A CB 1.322 20.532 19.000 0.350 0.000 1.272 674 A HN 0.443 nan 8.150 nan 0.000 0.402 675 D N 1.891 122.347 120.400 0.094 0.000 2.443 675 D HA 0.175 3.534 4.640 -2.134 0.000 0.221 675 D C 0.705 177.147 176.300 0.236 0.000 1.097 675 D CA -0.499 53.586 54.000 0.142 0.000 0.865 675 D CB 0.464 41.303 40.800 0.064 0.000 1.034 675 D HN 0.589 nan 8.370 nan 0.000 0.511 676 W N 4.009 125.354 121.300 0.076 0.000 2.338 676 W HA -0.228 3.152 4.660 -2.134 0.000 0.304 676 W C 1.650 178.212 176.519 0.072 0.000 1.212 676 W CA 1.056 58.435 57.345 0.057 0.000 1.264 676 W CB 0.081 29.551 29.460 0.018 0.000 1.142 676 W HN 0.312 nan 8.180 nan 0.000 0.512 677 V N -0.353 119.862 119.914 0.501 0.000 2.380 677 V HA -0.329 2.510 4.120 -2.134 0.000 0.251 677 V C 1.586 177.790 176.094 0.185 0.000 1.063 677 V CA 2.148 64.680 62.300 0.387 0.000 1.055 677 V CB -0.975 31.077 31.823 0.382 0.000 0.657 677 V HN 0.310 nan 8.190 nan 0.000 0.455 678 W N -1.302 119.999 121.300 0.002 0.000 2.576 678 W HA 0.190 3.569 4.660 -2.135 0.000 0.275 678 W C 2.221 178.648 176.519 -0.153 0.000 1.241 678 W CA 0.115 57.428 57.345 -0.054 0.000 1.328 678 W CB -0.088 29.362 29.460 -0.017 0.000 1.092 678 W HN 0.085 nan 8.180 nan 0.000 0.586 679 I N -0.157 120.401 120.570 -0.021 0.000 2.353 679 I HA -0.086 2.804 4.170 -2.134 0.000 0.248 679 I C 0.636 176.565 176.117 -0.313 0.000 1.119 679 I CA 0.816 61.974 61.300 -0.235 0.000 1.417 679 I CB -1.496 36.290 38.000 -0.356 0.000 1.078 679 I HN -0.415 nan 8.210 nan 0.000 0.421 680 V N 4.201 123.838 119.914 -0.461 0.000 2.485 680 V HA 0.059 2.899 4.120 -2.134 0.000 0.287 680 V C -1.899 174.016 176.094 -0.299 0.000 1.022 680 V CA -0.997 61.008 62.300 -0.491 0.000 1.067 680 V CB -0.064 31.203 31.823 -0.928 0.000 0.967 680 V HN 0.128 nan 8.190 nan 0.000 0.479 681 P HA 0.129 nan 4.420 nan 0.000 0.269 681 P C -1.874 175.292 177.300 -0.224 0.000 1.209 681 P CA -1.194 61.779 63.100 -0.212 0.000 0.776 681 P CB 0.030 31.609 31.700 -0.202 0.000 0.876 682 P HA -0.000 nan 4.420 nan 0.000 0.242 682 P C 0.045 177.228 177.300 -0.196 0.000 1.197 682 P CA 1.100 64.077 63.100 -0.205 0.000 0.765 682 P CB 0.018 31.592 31.700 -0.210 0.000 0.936 683 M N -4.701 114.747 119.600 -0.254 0.000 2.593 683 M HA 0.527 3.727 4.480 -2.134 0.000 0.290 683 M C -0.282 175.900 176.300 -0.196 0.000 1.244 683 M CA -0.641 54.527 55.300 -0.220 0.000 0.857 683 M CB 1.982 34.432 32.600 -0.250 0.000 1.738 683 M HN -0.374 nan 8.290 nan 0.000 0.461 684 S N 0.645 116.284 115.700 -0.103 0.000 3.521 684 S HA -0.186 3.004 4.470 -2.134 0.000 0.362 684 S C 1.130 175.697 174.600 -0.054 0.000 1.044 684 S CA 0.852 59.031 58.200 -0.035 0.000 1.091 684 S CB -1.992 61.259 63.200 0.086 0.000 0.908 684 S HN 1.210 nan 8.310 nan 0.000 0.473 685 G N 2.244 110.982 108.800 -0.103 0.000 2.649 685 G HA2 -0.366 2.313 3.960 -2.134 0.000 0.220 685 G HA3 -0.366 2.313 3.960 -2.134 0.000 0.220 685 G C 1.470 176.245 174.900 -0.209 0.000 1.189 685 G CA 1.688 46.733 45.100 -0.091 0.000 0.777 685 G HN 1.300 nan 8.290 nan 0.000 0.602 686 S N 0.637 115.957 115.700 -0.633 0.000 2.522 686 S HA 0.063 3.252 4.470 -2.134 0.000 0.227 686 S C 2.181 176.728 174.600 -0.088 0.000 0.986 686 S CA 0.894 58.570 58.200 -0.873 0.000 0.929 686 S CB -0.355 62.082 63.200 -1.271 0.000 0.769 686 S HN 0.779 nan 8.310 nan 0.000 0.529 687 I N 0.849 121.420 120.570 0.001 0.000 3.684 687 I HA 0.205 3.095 4.170 -2.134 0.000 0.304 687 I C 0.536 176.785 176.117 0.221 0.000 1.278 687 I CA -0.094 61.287 61.300 0.135 0.000 1.272 687 I CB -0.680 37.393 38.000 0.122 0.000 1.029 687 I HN 0.227 nan 8.210 nan 0.000 0.458 688 T N -1.510 113.168 114.554 0.207 0.000 2.907 688 T HA 0.460 3.530 4.350 -2.134 0.000 0.284 688 T C -1.662 173.213 174.700 0.292 0.000 1.004 688 T CA -1.921 60.317 62.100 0.230 0.000 1.063 688 T CB 1.556 70.512 68.868 0.147 0.000 0.992 688 T HN -0.102 nan 8.240 nan 0.000 0.483 689 P HA -0.050 nan 4.420 nan 0.000 0.221 689 P C 1.845 179.348 177.300 0.339 0.000 1.150 689 P CA 0.759 64.055 63.100 0.326 0.000 0.800 689 P CB -0.430 31.403 31.700 0.222 0.000 0.787 690 V N -3.591 116.469 119.914 0.244 0.000 2.594 690 V HA -0.218 2.622 4.120 -2.134 0.000 0.253 690 V C 2.253 178.424 176.094 0.129 0.000 1.069 690 V CA 1.292 63.699 62.300 0.178 0.000 1.082 690 V CB -2.212 29.646 31.823 0.058 0.000 0.680 690 V HN -0.095 nan 8.190 nan 0.000 0.469 691 F N 1.810 121.741 119.950 -0.033 0.000 2.154 691 F HA -0.197 3.050 4.527 -2.134 0.000 0.301 691 F C 2.426 178.366 175.800 0.234 0.000 1.087 691 F CA 2.347 60.353 58.000 0.009 0.000 1.274 691 F CB -0.267 38.617 39.000 -0.193 0.000 1.009 691 F HN 0.295 nan 8.300 nan 0.000 0.485 692 H N -1.176 118.198 119.070 0.507 0.000 2.526 692 H HA 0.124 3.399 4.556 -2.134 0.000 0.274 692 H C 0.213 175.775 175.328 0.391 0.000 0.999 692 H CA 0.160 56.469 56.048 0.434 0.000 1.157 692 H CB -0.071 29.938 29.762 0.410 0.000 1.407 692 H HN 0.244 nan 8.280 nan 0.000 0.568 693 Q N 2.023 122.095 119.800 0.455 0.000 2.340 693 Q HA 0.154 3.213 4.340 -2.134 0.000 0.259 693 Q C -0.603 175.624 176.000 0.378 0.000 0.964 693 Q CA -0.438 55.580 55.803 0.359 0.000 0.900 693 Q CB 0.741 29.660 28.738 0.303 0.000 1.228 693 Q HN 0.228 nan 8.270 nan 0.000 0.449 694 E N 3.581 123.952 120.200 0.286 0.000 2.413 694 E HA 0.194 3.264 4.350 -2.134 0.000 0.263 694 E C -0.491 176.237 176.600 0.213 0.000 1.015 694 E CA 0.440 56.966 56.400 0.211 0.000 0.916 694 E CB 0.737 30.543 29.700 0.177 0.000 0.947 694 E HN 0.595 nan 8.360 nan 0.000 0.440 695 M N 2.536 122.271 119.600 0.226 0.000 2.446 695 M HA 0.375 3.575 4.480 -2.134 0.000 0.294 695 M C -1.047 175.371 176.300 0.196 0.000 1.158 695 M CA -0.638 54.811 55.300 0.249 0.000 0.899 695 M CB 1.789 34.589 32.600 0.333 0.000 1.687 695 M HN 0.242 nan 8.290 nan 0.000 0.455 696 L N 2.039 123.393 121.223 0.218 0.000 2.307 696 L HA 0.501 3.561 4.340 -2.134 0.000 0.284 696 L C -0.353 176.619 176.870 0.170 0.000 1.023 696 L CA -0.408 54.566 54.840 0.223 0.000 0.810 696 L CB 1.486 43.736 42.059 0.317 0.000 1.231 696 L HN 0.714 nan 8.230 nan 0.000 0.423 697 N N 3.070 121.861 118.700 0.152 0.000 2.408 697 N HA 0.514 3.974 4.740 -2.134 0.000 0.280 697 N C -1.717 173.878 175.510 0.142 0.000 1.002 697 N CA -0.380 52.691 53.050 0.035 0.000 0.907 697 N CB 1.295 39.812 38.487 0.049 0.000 1.161 697 N HN 0.480 nan 8.380 nan 0.000 0.488 698 Y N 0.165 120.486 120.300 0.035 0.000 2.656 698 Y HA 0.493 3.763 4.550 -2.134 0.000 0.334 698 Y C -1.351 174.554 175.900 0.007 0.000 1.179 698 Y CA -1.334 56.782 58.100 0.027 0.000 1.050 698 Y CB 0.856 39.345 38.460 0.048 0.000 1.308 698 Y HN 0.172 nan 8.280 nan 0.000 0.456 699 R N 2.335 122.943 120.500 0.180 0.000 2.295 699 R HA 0.657 3.716 4.340 -2.134 0.000 0.324 699 R C -1.428 174.934 176.300 0.105 0.000 0.968 699 R CA -0.682 55.459 56.100 0.068 0.000 0.837 699 R CB 1.658 31.981 30.300 0.038 0.000 1.133 699 R HN 0.706 nan 8.270 nan 0.000 0.450 700 L N 0.907 122.163 121.223 0.055 0.000 2.333 700 L HA 0.536 3.596 4.340 -2.134 0.000 0.269 700 L C 0.366 177.241 176.870 0.009 0.000 1.010 700 L CA -0.789 54.084 54.840 0.056 0.000 0.818 700 L CB 2.287 44.378 42.059 0.054 0.000 1.306 700 L HN 0.468 nan 8.230 nan 0.000 0.430 701 T N 1.131 115.700 114.554 0.025 0.000 2.912 701 T HA 0.557 3.627 4.350 -2.134 0.000 0.288 701 T C -2.601 172.139 174.700 0.066 0.000 1.030 701 T CA -1.807 60.303 62.100 0.016 0.000 1.020 701 T CB 1.864 70.745 68.868 0.023 0.000 1.056 701 T HN 0.216 nan 8.240 nan 0.000 0.480 702 P HA 0.252 nan 4.420 nan 0.000 0.268 702 P C -1.177 176.035 177.300 -0.146 0.000 1.208 702 P CA -0.128 62.942 63.100 -0.051 0.000 0.777 702 P CB 0.462 32.130 31.700 -0.053 0.000 0.875 703 S N 0.321 115.886 115.700 -0.225 0.000 2.579 703 S HA 0.663 3.853 4.470 -2.134 0.000 0.272 703 S C -1.163 173.201 174.600 -0.394 0.000 1.141 703 S CA -0.846 57.201 58.200 -0.255 0.000 0.843 703 S CB 0.790 63.916 63.200 -0.124 0.000 1.122 703 S HN 0.132 nan 8.310 nan 0.000 0.468 704 F N 1.251 121.136 119.950 -0.109 0.000 2.404 704 F HA 0.613 3.859 4.527 -2.135 0.000 0.339 704 F C 0.945 176.640 175.800 -0.175 0.000 1.105 704 F CA -0.267 57.667 58.000 -0.111 0.000 1.087 704 F CB 1.189 40.110 39.000 -0.132 0.000 1.143 704 F HN 0.476 nan 8.300 nan 0.000 0.491 705 E N 2.071 122.294 120.200 0.039 0.000 2.343 705 E HA 0.268 3.338 4.350 -2.134 0.000 0.270 705 E C -1.217 175.335 176.600 -0.079 0.000 0.895 705 E CA -0.905 55.437 56.400 -0.096 0.000 0.767 705 E CB 2.124 31.809 29.700 -0.024 0.000 1.248 705 E HN 0.494 nan 8.360 nan 0.000 0.440 706 Y N 0.965 121.278 120.300 0.022 0.000 2.357 706 Y HA 0.123 3.392 4.550 -2.135 0.000 0.340 706 Y C 1.146 177.036 175.900 -0.016 0.000 1.260 706 Y CA -0.096 58.002 58.100 -0.002 0.000 1.425 706 Y CB 0.864 39.312 38.460 -0.020 0.000 1.326 706 Y HN 0.304 nan 8.280 nan 0.000 0.580 707 Q N 0.825 120.709 119.800 0.139 0.000 2.462 707 Q HA 0.552 3.612 4.340 -2.134 0.000 0.285 707 Q C -3.107 172.854 176.000 -0.066 0.000 1.035 707 Q CA -2.500 53.316 55.803 0.022 0.000 0.799 707 Q CB 1.612 30.351 28.738 0.001 0.000 1.452 707 Q HN 0.289 nan 8.270 nan 0.000 0.404 708 P HA 0.071 nan 4.420 nan 0.000 0.266 708 P C -0.888 176.199 177.300 -0.355 0.000 1.195 708 P CA 0.058 63.037 63.100 -0.202 0.000 0.768 708 P CB 0.314 31.908 31.700 -0.175 0.000 0.838 709 D N 4.040 124.125 120.400 -0.525 0.000 2.525 709 D HA -0.039 3.321 4.640 -2.134 0.000 0.235 709 D C -1.193 174.489 176.300 -1.030 0.000 1.137 709 D CA -0.754 52.656 54.000 -0.984 0.000 0.868 709 D CB 0.297 40.185 40.800 -1.519 0.000 1.180 709 D HN 0.258 nan 8.370 nan 0.000 0.465 710 P HA -0.085 nan 4.420 nan 0.000 0.225 710 P C 1.346 178.118 177.300 -0.880 0.000 1.156 710 P CA 0.824 63.351 63.100 -0.955 0.000 0.787 710 P CB -0.101 30.839 31.700 -1.267 0.000 0.802 711 W N 0.566 121.363 121.300 -0.838 0.000 2.425 711 W HA 0.054 3.431 4.660 -2.140 0.000 0.277 711 W C 1.316 177.808 176.519 -0.045 0.000 1.231 711 W CA 0.524 57.648 57.345 -0.369 0.000 1.248 711 W CB -2.245 27.165 29.460 -0.084 0.000 1.117 711 W HN -0.175 nan 8.180 nan 0.000 0.568 712 N N 0.390 119.006 118.700 -0.140 0.000 2.457 712 N HA -0.054 3.406 4.740 -2.134 0.000 0.180 712 N C 1.146 176.638 175.510 -0.031 0.000 1.050 712 N CA 1.896 54.937 53.050 -0.016 0.000 0.906 712 N CB -0.328 38.093 38.487 -0.110 0.000 0.968 712 N HN 0.333 nan 8.380 nan 0.000 0.445 713 T N -1.491 113.000 114.554 -0.105 0.000 3.056 713 T HA -0.008 3.061 4.350 -2.134 0.000 0.241 713 T C 0.569 175.250 174.700 -0.033 0.000 1.006 713 T CA -0.154 61.899 62.100 -0.078 0.000 1.115 713 T CB -0.115 68.676 68.868 -0.129 0.000 0.939 713 T HN 0.192 nan 8.240 nan 0.000 0.462 714 H N 3.378 122.349 119.070 -0.165 0.000 3.034 714 H HA 0.293 3.571 4.556 -2.130 0.000 0.324 714 H C -0.198 175.006 175.328 -0.207 0.000 1.015 714 H CA -0.552 55.370 56.048 -0.209 0.000 1.429 714 H CB 0.316 29.913 29.762 -0.274 0.000 1.429 714 H HN 0.084 nan 8.280 nan 0.000 0.585 715 V N 4.136 123.643 119.914 -0.678 0.000 2.334 715 V HA 0.227 3.067 4.120 -2.134 0.000 0.267 715 V C 0.071 175.765 176.094 -0.666 0.000 1.040 715 V CA -1.157 60.866 62.300 -0.462 0.000 0.866 715 V CB -0.657 31.044 31.823 -0.203 0.000 1.019 715 V HN 0.644 nan 8.190 nan 0.000 0.468 716 W N 0.000 121.105 121.300 -0.325 0.000 2.388 716 W HA 0.000 3.374 4.660 -2.144 0.000 0.303 716 W CA 0.000 57.251 57.345 -0.157 0.000 1.226 716 W CB 0.000 29.464 29.460 0.007 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535