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 1qw6_1_A DATA FIRST_RESID 297 DATA SEQUENCE GPRFLKVKNW ETDVVLTDTL HLKSTLETGC TEHICMGSIM LPSQHTRKPE DATA SEQUENCE DVRTKDQLFP LAKEFLDQYY SSIKRFGSKA HMDRLEEVNK EIESTSTYQL DATA SEQUENCE KDTELIYGAK HAWRNASRCV GRIQWSKLQV FDARDCTTAH GMFNYICNHV DATA SEQUENCE KYATNKGNLR SAITIFPQRT DGKHDFRVWN SQLIRYAGYK QPDGSTLGDP DATA SEQUENCE ANVQFTEICI QQGWKAPRGR FDVLPLLLQA NGNDPELFQI PPELVLEVPI DATA SEQUENCE RHPKFDWFKD LGLKWYGLPA VSNMLLEIGG LEFSACPFSG WYMGTEIGVR DATA SEQUENCE DYCDNSRYNI LEEVAKKMDL DMRKTSSLWK DQALVEINIA VLYSFQSDKV DATA SEQUENCE TIVDHHSATE SFIKHMENEY RCRGGCPADW VWIVPPMSGS ITPVFHQEML DATA SEQUENCE NYRLTPSFEY QPDPWNTHVW 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 297 G HA2 0.000 nan 3.960 nan 0.000 0.244 297 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 297 G C 0.000 174.901 174.900 0.002 0.000 0.946 297 G CA 0.000 45.122 45.100 0.037 0.000 0.502 298 P HA -0.107 nan 4.420 nan 0.000 0.215 298 P C 1.194 178.431 177.300 -0.106 0.000 1.157 298 P CA 1.340 64.390 63.100 -0.084 0.000 0.868 298 P CB 0.333 31.959 31.700 -0.123 0.000 0.788 299 R N -2.037 118.351 120.500 -0.187 0.000 2.576 299 R HA 0.207 4.549 4.340 0.003 0.000 0.237 299 R C 0.480 176.845 176.300 0.108 0.000 0.917 299 R CA -0.023 55.977 56.100 -0.166 0.000 1.002 299 R CB -0.134 29.907 30.300 -0.431 0.000 1.428 299 R HN 0.193 nan 8.270 nan 0.000 0.603 300 F N 3.197 123.184 119.950 0.060 0.000 2.332 300 F HA 0.462 4.990 4.527 0.003 0.000 0.368 300 F C 0.382 176.216 175.800 0.056 0.000 1.110 300 F CA -1.164 56.887 58.000 0.085 0.000 1.087 300 F CB 1.347 40.377 39.000 0.050 0.000 1.235 300 F HN -0.333 nan 8.300 nan 0.000 0.470 301 L N 4.596 125.955 121.223 0.226 0.000 2.426 301 L HA 0.275 4.617 4.340 0.003 0.000 0.271 301 L C -0.113 176.802 176.870 0.076 0.000 1.169 301 L CA -0.061 54.806 54.840 0.045 0.000 0.836 301 L CB 0.705 42.648 42.059 -0.194 0.000 1.112 301 L HN 0.576 nan 8.230 nan 0.000 0.465 302 K N 2.166 122.593 120.400 0.044 0.000 2.316 302 K HA 0.641 4.963 4.320 0.003 0.000 0.251 302 K C -1.150 175.447 176.600 -0.005 0.000 0.934 302 K CA -0.751 55.549 56.287 0.022 0.000 0.802 302 K CB 2.727 35.229 32.500 0.005 0.000 1.171 302 K HN 0.413 nan 8.250 nan 0.000 0.426 303 V N -0.818 119.063 119.914 -0.056 0.000 2.540 303 V HA 0.561 4.683 4.120 0.003 0.000 0.302 303 V C -0.661 175.354 176.094 -0.132 0.000 1.035 303 V CA -0.885 61.380 62.300 -0.058 0.000 0.873 303 V CB 1.515 33.303 31.823 -0.057 0.000 0.992 303 V HN 0.734 nan 8.190 nan 0.000 0.428 304 K N 3.508 123.829 120.400 -0.131 0.000 2.203 304 K HA 0.445 4.767 4.320 0.003 0.000 0.251 304 K C -0.790 175.663 176.600 -0.245 0.000 0.944 304 K CA -0.750 55.357 56.287 -0.301 0.000 0.829 304 K CB 1.699 33.836 32.500 -0.604 0.000 1.125 304 K HN 0.907 nan 8.250 nan 0.000 0.430 305 N N 3.431 121.989 118.700 -0.236 0.000 2.425 305 N HA 0.104 4.846 4.740 0.003 0.000 0.268 305 N C -0.286 175.151 175.510 -0.122 0.000 0.991 305 N CA -0.315 52.712 53.050 -0.039 0.000 0.931 305 N CB 0.539 39.029 38.487 0.005 0.000 1.130 305 N HN 0.646 nan 8.380 nan 0.000 0.493 306 W N 1.957 123.334 121.300 0.127 0.000 2.905 306 W HA 0.172 4.834 4.660 0.004 0.000 0.251 306 W C 2.046 178.612 176.519 0.078 0.000 1.305 306 W CA -0.174 57.237 57.345 0.110 0.000 1.465 306 W CB 0.376 29.925 29.460 0.148 0.000 1.122 306 W HN 0.650 nan 8.180 nan 0.000 0.659 307 E N 0.008 120.342 120.200 0.223 0.000 2.102 307 E HA -0.127 4.224 4.350 0.003 0.000 0.190 307 E C 1.954 178.568 176.600 0.023 0.000 0.971 307 E CA 1.746 58.168 56.400 0.037 0.000 0.821 307 E CB 0.058 29.695 29.700 -0.104 0.000 0.777 307 E HN 0.217 nan 8.360 nan 0.000 0.460 308 T N -2.599 111.969 114.554 0.023 0.000 3.022 308 T HA 0.078 4.429 4.350 0.003 0.000 0.250 308 T C 0.404 175.076 174.700 -0.047 0.000 1.060 308 T CA 0.466 62.560 62.100 -0.010 0.000 1.013 308 T CB 0.280 69.144 68.868 -0.006 0.000 0.982 308 T HN 0.072 nan 8.240 nan 0.000 0.508 309 D N 0.069 120.417 120.400 -0.087 0.000 3.028 309 D HA -0.121 4.521 4.640 0.003 0.000 0.207 309 D C -0.163 176.037 176.300 -0.168 0.000 1.100 309 D CA 0.479 54.383 54.000 -0.160 0.000 0.995 309 D CB -1.921 38.816 40.800 -0.106 0.000 1.108 309 D HN 0.438 nan 8.370 nan 0.000 0.421 310 V N 1.040 120.872 119.914 -0.137 0.000 2.637 310 V HA 0.265 4.387 4.120 0.003 0.000 0.296 310 V C 0.933 176.921 176.094 -0.176 0.000 1.046 310 V CA -0.163 62.059 62.300 -0.130 0.000 1.066 310 V CB 1.840 33.604 31.823 -0.099 0.000 0.968 310 V HN -0.056 nan 8.190 nan 0.000 0.483 311 V N 6.229 126.044 119.914 -0.163 0.000 2.680 311 V HA 0.588 4.710 4.120 0.003 0.000 0.309 311 V C -0.285 175.705 176.094 -0.173 0.000 1.052 311 V CA -0.593 61.601 62.300 -0.176 0.000 0.908 311 V CB 1.840 33.574 31.823 -0.148 0.000 1.001 311 V HN 0.644 nan 8.190 nan 0.000 0.431 312 L N 2.557 123.645 121.223 -0.226 0.000 2.370 312 L HA 0.660 5.002 4.340 0.003 0.000 0.266 312 L C -0.262 176.539 176.870 -0.114 0.000 1.002 312 L CA -0.427 54.250 54.840 -0.272 0.000 0.818 312 L CB 2.646 44.260 42.059 -0.742 0.000 1.325 312 L HN 0.545 nan 8.230 nan 0.000 0.418 313 T N 0.345 114.933 114.554 0.056 0.000 2.758 313 T HA 0.198 4.550 4.350 0.003 0.000 0.285 313 T C -0.786 174.074 174.700 0.265 0.000 0.981 313 T CA -0.390 61.787 62.100 0.128 0.000 0.965 313 T CB 1.102 69.998 68.868 0.047 0.000 0.927 313 T HN 0.422 nan 8.240 nan 0.000 0.448 314 D N 2.432 123.011 120.400 0.298 0.000 2.274 314 D HA 0.219 4.861 4.640 0.003 0.000 0.239 314 D C 0.850 177.255 176.300 0.175 0.000 1.104 314 D CA -0.250 53.892 54.000 0.238 0.000 0.840 314 D CB 1.501 42.481 40.800 0.300 0.000 1.100 314 D HN 0.629 nan 8.370 nan 0.000 0.477 315 T N 0.965 115.512 114.554 -0.011 0.000 2.955 315 T HA -0.043 4.308 4.350 0.003 0.000 0.251 315 T C 1.856 176.431 174.700 -0.208 0.000 1.002 315 T CA -0.260 61.764 62.100 -0.126 0.000 0.970 315 T CB 0.047 68.720 68.868 -0.325 0.000 1.091 315 T HN 0.247 nan 8.240 nan 0.000 0.495 316 L N 3.280 124.406 121.223 -0.161 0.000 2.187 316 L HA -0.119 4.222 4.340 0.003 0.000 0.213 316 L C 2.500 179.204 176.870 -0.276 0.000 1.100 316 L CA 1.876 56.618 54.840 -0.162 0.000 0.765 316 L CB -0.924 41.083 42.059 -0.088 0.000 0.904 316 L HN 0.593 nan 8.230 nan 0.000 0.437 317 H N -1.346 117.359 119.070 -0.609 0.000 2.491 317 H HA -0.111 4.447 4.556 0.003 0.000 0.290 317 H C 1.953 177.006 175.328 -0.459 0.000 1.050 317 H CA 1.351 56.749 56.048 -1.083 0.000 1.309 317 H CB -0.747 28.317 29.762 -1.163 0.000 1.392 317 H HN 0.445 nan 8.280 nan 0.000 0.554 318 L N 1.137 121.856 121.223 -0.839 0.000 2.353 318 L HA -0.117 4.225 4.340 0.003 0.000 0.220 318 L C 1.811 178.524 176.870 -0.261 0.000 1.133 318 L CA 1.402 55.920 54.840 -0.536 0.000 0.798 318 L CB -0.176 41.617 42.059 -0.443 0.000 0.922 318 L HN 0.341 nan 8.230 nan 0.000 0.445 319 K N -0.300 119.975 120.400 -0.208 0.000 2.500 319 K HA 0.155 4.477 4.320 0.003 0.000 0.206 319 K C 0.345 176.913 176.600 -0.053 0.000 1.034 319 K CA -0.103 56.119 56.287 -0.108 0.000 1.179 319 K CB 0.133 32.583 32.500 -0.084 0.000 0.884 319 K HN 0.130 nan 8.250 nan 0.000 0.493 320 S N 0.433 116.099 115.700 -0.056 0.000 2.462 320 S HA 0.196 4.668 4.470 0.003 0.000 0.294 320 S C 0.754 175.351 174.600 -0.004 0.000 1.144 320 S CA -0.505 57.704 58.200 0.014 0.000 1.088 320 S CB 1.536 64.794 63.200 0.097 0.000 1.009 320 S HN 0.281 nan 8.310 nan 0.000 0.484 321 T N 0.875 115.427 114.554 -0.003 0.000 2.955 321 T HA 0.311 4.663 4.350 0.003 0.000 0.251 321 T C 0.593 175.285 174.700 -0.013 0.000 1.002 321 T CA -0.294 61.800 62.100 -0.010 0.000 0.970 321 T CB -0.471 68.388 68.868 -0.015 0.000 1.091 321 T HN 0.541 nan 8.240 nan 0.000 0.495 322 L N 2.446 123.651 121.223 -0.029 0.000 2.461 322 L HA 0.338 4.679 4.340 0.003 0.000 0.272 322 L C 0.371 177.239 176.870 -0.004 0.000 1.197 322 L CA -0.498 54.309 54.840 -0.055 0.000 0.836 322 L CB 0.398 42.385 42.059 -0.120 0.000 1.105 322 L HN 0.191 nan 8.230 nan 0.000 0.477 323 E N 0.466 120.669 120.200 0.006 0.000 2.313 323 E HA 0.123 4.474 4.350 0.003 0.000 0.272 323 E C 0.837 177.463 176.600 0.044 0.000 1.038 323 E CA -0.022 56.398 56.400 0.034 0.000 0.863 323 E CB 1.409 31.134 29.700 0.040 0.000 1.060 323 E HN 0.689 nan 8.360 nan 0.000 0.402 324 T N -1.505 113.082 114.554 0.056 0.000 3.035 324 T HA 0.196 4.548 4.350 0.003 0.000 0.259 324 T C 1.251 175.985 174.700 0.057 0.000 1.078 324 T CA 0.647 62.783 62.100 0.059 0.000 1.132 324 T CB 0.151 69.064 68.868 0.074 0.000 0.900 324 T HN 0.652 nan 8.240 nan 0.000 0.480 325 G N 0.151 108.985 108.800 0.056 0.000 2.231 325 G HA2 -0.186 3.776 3.960 0.003 0.000 0.206 325 G HA3 -0.186 3.776 3.960 0.003 0.000 0.206 325 G C 0.242 175.175 174.900 0.054 0.000 0.996 325 G CA -0.256 44.877 45.100 0.056 0.000 0.645 325 G HN 0.738 nan 8.290 nan 0.000 0.498 326 C N 1.167 120.499 119.300 0.054 0.000 2.347 326 C HA 0.974 5.435 4.460 0.003 0.000 0.366 326 C C 0.993 176.013 174.990 0.049 0.000 1.241 326 C CA 0.499 59.548 59.018 0.050 0.000 2.360 326 C CB 1.094 28.862 27.740 0.046 0.000 2.290 326 C HN 1.012 nan 8.230 nan 0.000 0.587 327 T N -1.770 112.813 114.554 0.048 0.000 2.716 327 T HA 0.413 4.765 4.350 0.003 0.000 0.286 327 T C 0.065 174.773 174.700 0.013 0.000 1.052 327 T CA -0.473 61.657 62.100 0.050 0.000 1.024 327 T CB 1.060 69.983 68.868 0.091 0.000 1.349 327 T HN 0.512 nan 8.240 nan 0.000 0.525 328 E N -0.387 119.789 120.200 -0.039 0.000 2.418 328 E HA 0.045 4.397 4.350 0.003 0.000 0.197 328 E C 1.417 177.860 176.600 -0.262 0.000 1.026 328 E CA 0.861 57.164 56.400 -0.162 0.000 0.862 328 E CB -0.201 29.353 29.700 -0.243 0.000 0.799 328 E HN 0.592 nan 8.360 nan 0.000 0.518 329 H N -0.859 118.218 119.070 0.012 0.000 2.604 329 H HA 0.242 4.799 4.556 0.003 0.000 0.273 329 H C 0.213 175.547 175.328 0.010 0.000 0.971 329 H CA 0.386 56.439 56.048 0.009 0.000 1.249 329 H CB 1.104 30.872 29.762 0.010 0.000 1.449 329 H HN 0.030 nan 8.280 nan 0.000 0.512 330 I N 0.529 121.169 120.570 0.116 0.000 2.686 330 I HA 0.117 4.288 4.170 0.003 0.000 0.295 330 I C -0.252 175.894 176.117 0.049 0.000 1.114 330 I CA -0.837 60.507 61.300 0.074 0.000 1.038 330 I CB 2.314 40.357 38.000 0.071 0.000 1.238 330 I HN -0.006 nan 8.210 nan 0.000 0.420 331 C N 6.861 126.183 119.300 0.037 0.000 2.298 331 C HA 0.560 5.022 4.460 0.003 0.000 0.323 331 C C 0.791 175.805 174.990 0.040 0.000 1.284 331 C CA -0.426 58.611 59.018 0.032 0.000 1.577 331 C CB 0.138 27.889 27.740 0.017 0.000 2.249 331 C HN 0.829 nan 8.230 nan 0.000 0.497 332 M N 4.686 124.315 119.600 0.049 0.000 2.655 332 M HA 0.207 4.689 4.480 0.003 0.000 0.311 332 M C 1.786 178.127 176.300 0.070 0.000 1.229 332 M CA 0.040 55.374 55.300 0.057 0.000 0.972 332 M CB 0.311 32.945 32.600 0.057 0.000 1.366 332 M HN 0.996 nan 8.290 nan 0.000 0.500 333 G N 0.722 109.563 108.800 0.069 0.000 2.479 333 G HA2 -0.196 3.766 3.960 0.003 0.000 0.220 333 G HA3 -0.196 3.766 3.960 0.003 0.000 0.220 333 G C 1.426 176.403 174.900 0.129 0.000 1.115 333 G CA 1.364 46.518 45.100 0.091 0.000 0.757 333 G HN 0.570 nan 8.290 nan 0.000 0.560 334 S N -0.400 115.370 115.700 0.116 0.000 2.557 334 S HA 0.357 4.829 4.470 0.003 0.000 0.223 334 S C 0.597 175.283 174.600 0.143 0.000 0.969 334 S CA -0.627 57.659 58.200 0.143 0.000 0.927 334 S CB 0.077 63.340 63.200 0.105 0.000 0.806 334 S HN -0.014 nan 8.310 nan 0.000 0.489 335 I N 2.897 123.541 120.570 0.124 0.000 2.416 335 I HA 0.212 4.384 4.170 0.003 0.000 0.288 335 I C 1.687 177.892 176.117 0.147 0.000 1.051 335 I CA -0.312 61.055 61.300 0.112 0.000 1.375 335 I CB 0.439 38.488 38.000 0.082 0.000 1.407 335 I HN 0.255 nan 8.210 nan 0.000 0.516 336 M N 6.219 125.910 119.600 0.152 0.000 2.084 336 M HA -0.128 4.353 4.480 0.003 0.000 0.259 336 M C 0.765 177.133 176.300 0.113 0.000 1.072 336 M CA 1.998 57.408 55.300 0.184 0.000 1.107 336 M CB -0.403 32.275 32.600 0.130 0.000 1.299 336 M HN 0.503 nan 8.290 nan 0.000 0.413 337 L N -1.497 119.756 121.223 0.050 0.000 2.495 337 L HA 0.468 4.810 4.340 0.003 0.000 0.248 337 L C -2.564 174.343 176.870 0.062 0.000 1.229 337 L CA -1.846 53.021 54.840 0.046 0.000 0.942 337 L CB 0.097 42.104 42.059 -0.086 0.000 1.242 337 L HN -0.135 nan 8.230 nan 0.000 0.484 338 P HA 0.098 nan 4.420 nan 0.000 0.260 338 P C -0.031 177.313 177.300 0.072 0.000 1.207 338 P CA 0.257 63.398 63.100 0.069 0.000 0.780 338 P CB 0.673 32.415 31.700 0.070 0.000 0.789 339 S N 3.556 119.289 115.700 0.055 0.000 3.716 339 S HA -0.001 4.471 4.470 0.003 0.000 0.254 339 S C 1.010 175.650 174.600 0.066 0.000 1.209 339 S CA -0.246 57.986 58.200 0.053 0.000 1.026 339 S CB -0.365 62.852 63.200 0.028 0.000 1.625 339 S HN 0.447 nan 8.310 nan 0.000 0.500 340 Q N 0.960 120.816 119.800 0.095 0.000 2.396 340 Q HA 0.130 4.472 4.340 0.003 0.000 0.220 340 Q C 0.744 176.861 176.000 0.195 0.000 0.900 340 Q CA 0.655 56.525 55.803 0.112 0.000 0.925 340 Q CB 0.324 29.118 28.738 0.094 0.000 1.065 340 Q HN 0.844 nan 8.270 nan 0.000 0.535 341 H N -0.694 118.394 119.070 0.030 0.000 3.483 341 H HA 0.107 4.664 4.556 0.003 0.000 0.265 341 H C -0.127 175.222 175.328 0.034 0.000 1.156 341 H CA 0.121 56.183 56.048 0.022 0.000 1.032 341 H CB 0.906 30.673 29.762 0.008 0.000 2.767 341 H HN -0.010 nan 8.280 nan 0.000 0.751 342 T N 2.745 117.333 114.554 0.057 0.000 3.699 342 T HA -0.047 4.304 4.350 0.003 0.000 0.257 342 T C 0.328 175.016 174.700 -0.020 0.000 1.155 342 T CA 0.175 62.318 62.100 0.072 0.000 0.987 342 T CB -0.540 68.376 68.868 0.080 0.000 1.028 342 T HN 0.312 nan 8.240 nan 0.000 0.583 343 R N 1.351 121.760 120.500 -0.152 0.000 1.639 343 R HA -0.119 4.223 4.340 0.003 0.000 0.381 343 R C -0.143 176.082 176.300 -0.126 0.000 1.282 343 R CA 0.434 56.422 56.100 -0.187 0.000 1.204 343 R CB -0.710 29.525 30.300 -0.109 0.000 3.444 343 R HN 0.487 nan 8.270 nan 0.000 0.482 344 K N 3.621 123.941 120.400 -0.133 0.000 2.138 344 K HA 0.180 4.502 4.320 0.003 0.000 0.251 344 K C -1.084 175.469 176.600 -0.077 0.000 1.015 344 K CA -1.327 54.908 56.287 -0.087 0.000 0.917 344 K CB 0.476 32.934 32.500 -0.069 0.000 1.021 344 K HN 0.211 nan 8.250 nan 0.000 0.485 345 P HA -0.027 nan 4.420 nan 0.000 0.230 345 P C -0.727 176.548 177.300 -0.043 0.000 1.168 345 P CA 0.542 63.603 63.100 -0.064 0.000 0.793 345 P CB 0.296 31.959 31.700 -0.061 0.000 0.851 346 E N 2.552 122.731 120.200 -0.035 0.000 2.244 346 E HA -0.104 4.248 4.350 0.003 0.000 0.243 346 E C 0.321 176.914 176.600 -0.012 0.000 1.250 346 E CA 0.871 57.259 56.400 -0.019 0.000 0.988 346 E CB -1.410 28.279 29.700 -0.018 0.000 1.095 346 E HN 0.346 nan 8.360 nan 0.000 0.454 347 D N -0.950 119.449 120.400 -0.002 0.000 3.215 347 D HA -0.250 4.392 4.640 0.003 0.000 0.194 347 D C 0.380 176.683 176.300 0.005 0.000 1.369 347 D CA 1.826 55.831 54.000 0.010 0.000 1.068 347 D CB -0.458 40.351 40.800 0.016 0.000 0.604 347 D HN 0.347 nan 8.370 nan 0.000 0.683 348 V N -2.931 116.991 119.914 0.013 0.000 3.049 348 V HA 0.638 4.760 4.120 0.003 0.000 0.309 348 V C 0.246 176.353 176.094 0.021 0.000 1.148 348 V CA -1.087 61.219 62.300 0.011 0.000 0.990 348 V CB 2.032 33.864 31.823 0.015 0.000 1.039 348 V HN 0.528 nan 8.190 nan 0.000 0.430 349 R N 1.237 121.752 120.500 0.025 0.000 2.817 349 R HA 0.349 4.690 4.340 0.003 0.000 0.264 349 R C 0.572 176.901 176.300 0.049 0.000 1.009 349 R CA 0.796 56.921 56.100 0.041 0.000 1.133 349 R CB 0.408 30.741 30.300 0.054 0.000 1.013 349 R HN 1.078 nan 8.270 nan 0.000 0.453 350 T N -1.770 112.817 114.554 0.055 0.000 2.944 350 T HA 0.215 4.566 4.350 0.003 0.000 0.284 350 T C 0.964 175.709 174.700 0.075 0.000 1.010 350 T CA -0.968 61.166 62.100 0.057 0.000 1.025 350 T CB 1.453 70.350 68.868 0.048 0.000 1.079 350 T HN 0.464 nan 8.240 nan 0.000 0.516 351 K N 0.389 120.833 120.400 0.072 0.000 2.127 351 K HA -0.167 4.155 4.320 0.003 0.000 0.208 351 K C 1.761 178.422 176.600 0.102 0.000 1.047 351 K CA 2.037 58.375 56.287 0.086 0.000 0.927 351 K CB -0.128 32.408 32.500 0.060 0.000 0.716 351 K HN 0.594 nan 8.250 nan 0.000 0.450 352 D N 0.686 121.136 120.400 0.083 0.000 2.077 352 D HA -0.157 4.485 4.640 0.003 0.000 0.196 352 D C 2.017 178.386 176.300 0.115 0.000 0.986 352 D CA 1.355 55.410 54.000 0.092 0.000 0.829 352 D CB -0.105 40.733 40.800 0.064 0.000 0.983 352 D HN 0.432 nan 8.370 nan 0.000 0.453 353 Q N 0.423 120.278 119.800 0.092 0.000 2.436 353 Q HA -0.074 4.268 4.340 0.003 0.000 0.209 353 Q C 2.090 178.148 176.000 0.095 0.000 0.965 353 Q CA 0.607 56.461 55.803 0.086 0.000 0.910 353 Q CB -0.159 28.621 28.738 0.070 0.000 0.980 353 Q HN 0.190 nan 8.270 nan 0.000 0.491 354 L N -0.224 121.071 121.223 0.120 0.000 2.209 354 L HA 0.089 4.430 4.340 0.003 0.000 0.207 354 L C 1.943 178.895 176.870 0.138 0.000 1.094 354 L CA 1.166 56.088 54.840 0.137 0.000 0.790 354 L CB -0.473 41.683 42.059 0.163 0.000 0.932 354 L HN 0.191 nan 8.230 nan 0.000 0.447 355 F N 1.384 121.353 119.950 0.031 0.000 2.186 355 F HA 0.040 4.568 4.527 0.003 0.000 0.299 355 F C -0.681 175.125 175.800 0.010 0.000 1.090 355 F CA 0.724 58.719 58.000 -0.008 0.000 1.307 355 F CB -1.544 37.445 39.000 -0.018 0.000 1.019 355 F HN 0.149 nan 8.300 nan 0.000 0.489 356 P HA -0.183 nan 4.420 nan 0.000 0.215 356 P C 2.046 179.229 177.300 -0.195 0.000 1.153 356 P CA 1.832 64.815 63.100 -0.194 0.000 0.853 356 P CB -0.108 31.587 31.700 -0.008 0.000 0.788 357 L N -1.108 120.064 121.223 -0.085 0.000 2.056 357 L HA -0.147 4.194 4.340 0.003 0.000 0.207 357 L C 2.524 179.399 176.870 0.009 0.000 1.078 357 L CA 1.577 56.410 54.840 -0.010 0.000 0.749 357 L CB -1.294 40.790 42.059 0.042 0.000 0.901 357 L HN -0.058 nan 8.230 nan 0.000 0.433 358 A N 0.160 122.942 122.820 -0.063 0.000 1.933 358 A HA -0.261 4.061 4.320 0.003 0.000 0.218 358 A C 2.418 179.919 177.584 -0.139 0.000 1.175 358 A CA 2.082 54.078 52.037 -0.069 0.000 0.628 358 A CB -0.437 18.337 19.000 -0.378 0.000 0.814 358 A HN 0.360 nan 8.150 nan 0.000 0.444 359 K N -0.251 119.893 120.400 -0.427 0.000 2.031 359 K HA -0.178 4.143 4.320 0.003 0.000 0.205 359 K C 2.104 178.660 176.600 -0.073 0.000 1.049 359 K CA 1.448 57.526 56.287 -0.348 0.000 0.939 359 K CB -0.263 31.860 32.500 -0.630 0.000 0.717 359 K HN 0.576 nan 8.250 nan 0.000 0.438 360 E N -0.130 120.043 120.200 -0.045 0.000 2.114 360 E HA -0.258 4.094 4.350 0.003 0.000 0.199 360 E C 1.888 178.564 176.600 0.127 0.000 1.008 360 E CA 1.595 58.023 56.400 0.046 0.000 0.810 360 E CB -0.260 29.467 29.700 0.045 0.000 0.739 360 E HN 0.384 nan 8.360 nan 0.000 0.456 361 F N 1.287 121.252 119.950 0.025 0.000 2.113 361 F HA -0.122 4.406 4.527 0.003 0.000 0.297 361 F C 1.980 177.845 175.800 0.108 0.000 1.103 361 F CA 1.385 59.430 58.000 0.076 0.000 1.248 361 F CB -0.472 38.586 39.000 0.097 0.000 0.999 361 F HN -0.007 nan 8.300 nan 0.000 0.475 362 L N 0.015 121.127 121.223 -0.185 0.000 2.083 362 L HA -0.214 4.128 4.340 0.003 0.000 0.209 362 L C 2.174 179.013 176.870 -0.053 0.000 1.083 362 L CA 1.438 56.182 54.840 -0.159 0.000 0.752 362 L CB -0.935 41.181 42.059 0.096 0.000 0.899 362 L HN 0.080 nan 8.230 nan 0.000 0.433 363 D N -0.328 120.099 120.400 0.045 0.000 2.117 363 D HA -0.241 4.401 4.640 0.003 0.000 0.197 363 D C 2.148 178.466 176.300 0.030 0.000 0.987 363 D CA 1.174 55.266 54.000 0.154 0.000 0.829 363 D CB -0.113 40.886 40.800 0.331 0.000 0.961 363 D HN 0.371 nan 8.370 nan 0.000 0.460 364 Q N -0.751 119.025 119.800 -0.039 0.000 2.046 364 Q HA -0.216 4.125 4.340 0.003 0.000 0.200 364 Q C 2.220 178.066 176.000 -0.257 0.000 0.975 364 Q CA 0.987 56.746 55.803 -0.073 0.000 0.836 364 Q CB -0.266 28.500 28.738 0.048 0.000 0.896 364 Q HN 0.351 nan 8.270 nan 0.000 0.428 365 Y N 0.302 120.207 120.300 -0.658 0.000 2.128 365 Y HA -0.278 4.274 4.550 0.003 0.000 0.284 365 Y C 1.438 176.846 175.900 -0.820 0.000 1.154 365 Y CA 1.855 59.270 58.100 -1.140 0.000 1.149 365 Y CB -0.700 36.930 38.460 -1.383 0.000 0.976 365 Y HN 0.197 nan 8.280 nan 0.000 0.505 366 Y N -0.355 119.413 120.300 -0.887 0.000 2.314 366 Y HA -0.121 4.431 4.550 0.003 0.000 0.293 366 Y C 2.768 178.393 175.900 -0.458 0.000 1.129 366 Y CA 1.523 59.135 58.100 -0.813 0.000 1.201 366 Y CB -0.556 37.429 38.460 -0.792 0.000 0.999 366 Y HN 0.059 nan 8.280 nan 0.000 0.541 367 S N -0.431 115.178 115.700 -0.152 0.000 2.399 367 S HA -0.212 4.260 4.470 0.003 0.000 0.231 367 S C 2.229 176.755 174.600 -0.125 0.000 1.022 367 S CA 1.413 59.574 58.200 -0.065 0.000 0.983 367 S CB -0.567 62.578 63.200 -0.093 0.000 0.803 367 S HN 0.643 nan 8.310 nan 0.000 0.480 368 S N 2.485 118.060 115.700 -0.208 0.000 2.402 368 S HA -0.018 4.454 4.470 0.003 0.000 0.229 368 S C 1.491 176.008 174.600 -0.139 0.000 1.021 368 S CA 0.865 58.995 58.200 -0.116 0.000 0.974 368 S CB -0.818 62.355 63.200 -0.046 0.000 0.800 368 S HN 0.740 nan 8.310 nan 0.000 0.484 369 I N -1.661 118.737 120.570 -0.286 0.000 3.864 369 I HA 0.391 4.563 4.170 0.003 0.000 0.326 369 I C -0.356 175.679 176.117 -0.137 0.000 1.444 369 I CA -0.726 60.437 61.300 -0.228 0.000 1.195 369 I CB -0.778 36.996 38.000 -0.377 0.000 1.124 369 I HN -0.011 nan 8.210 nan 0.000 0.407 370 K N 1.734 122.081 120.400 -0.089 0.000 3.213 370 K HA -0.182 4.140 4.320 0.003 0.000 0.266 370 K C 0.324 176.923 176.600 -0.000 0.000 0.911 370 K CA 0.371 56.642 56.287 -0.027 0.000 0.684 370 K CB -1.043 31.447 32.500 -0.018 0.000 1.402 370 K HN 0.521 nan 8.250 nan 0.000 0.465 371 R N 0.471 120.976 120.500 0.008 0.000 2.629 371 R HA 0.120 4.462 4.340 0.003 0.000 0.408 371 R C -0.273 176.071 176.300 0.073 0.000 1.057 371 R CA -0.471 55.653 56.100 0.041 0.000 1.119 371 R CB 0.137 30.472 30.300 0.058 0.000 1.403 371 R HN 0.220 nan 8.270 nan 0.000 0.576 372 F N 1.309 121.246 119.950 -0.022 0.000 2.602 372 F HA 0.198 4.727 4.527 0.003 0.000 0.385 372 F C 1.392 177.285 175.800 0.155 0.000 1.063 372 F CA 1.768 59.801 58.000 0.054 0.000 1.233 372 F CB 0.609 39.617 39.000 0.014 0.000 1.067 372 F HN 0.515 nan 8.300 nan 0.000 0.564 373 G N 3.273 111.814 108.800 -0.431 0.000 2.159 373 G HA2 -0.279 3.683 3.960 0.003 0.000 0.256 373 G HA3 -0.279 3.683 3.960 0.003 0.000 0.256 373 G C 0.342 175.058 174.900 -0.306 0.000 0.977 373 G CA 0.331 45.075 45.100 -0.594 0.000 0.652 373 G HN 1.238 nan 8.290 nan 0.000 0.531 374 S N -0.540 115.059 115.700 -0.168 0.000 2.596 374 S HA 0.541 5.013 4.470 0.003 0.000 0.260 374 S C 1.519 176.014 174.600 -0.174 0.000 1.336 374 S CA 0.544 58.665 58.200 -0.131 0.000 0.993 374 S CB 1.634 64.790 63.200 -0.074 0.000 0.923 374 S HN 0.104 nan 8.310 nan 0.000 0.567 375 K N 1.009 121.335 120.400 -0.123 0.000 2.057 375 K HA -0.018 4.304 4.320 0.003 0.000 0.207 375 K C 2.405 178.932 176.600 -0.122 0.000 1.049 375 K CA 1.632 57.848 56.287 -0.117 0.000 0.931 375 K CB -1.477 30.979 32.500 -0.073 0.000 0.714 375 K HN 0.788 nan 8.250 nan 0.000 0.440 376 A N 0.253 123.016 122.820 -0.096 0.000 1.883 376 A HA -0.236 4.086 4.320 0.003 0.000 0.217 376 A C 2.198 179.639 177.584 -0.237 0.000 1.186 376 A CA 2.060 54.054 52.037 -0.072 0.000 0.624 376 A CB -0.965 18.055 19.000 0.034 0.000 0.822 376 A HN 0.609 nan 8.150 nan 0.000 0.444 377 H N -1.431 117.252 119.070 -0.646 0.000 2.265 377 H HA -0.169 4.389 4.556 0.003 0.000 0.295 377 H C 2.045 177.041 175.328 -0.553 0.000 1.084 377 H CA 1.726 57.124 56.048 -1.084 0.000 1.261 377 H CB -0.092 29.117 29.762 -0.922 0.000 1.360 377 H HN 0.329 nan 8.280 nan 0.000 0.487 378 M N 0.920 120.287 119.600 -0.389 0.000 2.213 378 M HA -0.138 4.344 4.480 0.003 0.000 0.263 378 M C 1.563 177.761 176.300 -0.170 0.000 1.062 378 M CA 1.062 56.164 55.300 -0.329 0.000 1.105 378 M CB -0.697 31.724 32.600 -0.298 0.000 1.385 378 M HN 0.374 nan 8.290 nan 0.000 0.417 379 D N -0.332 119.991 120.400 -0.129 0.000 2.117 379 D HA -0.138 4.503 4.640 0.003 0.000 0.198 379 D C 2.111 178.399 176.300 -0.021 0.000 0.982 379 D CA 1.045 55.008 54.000 -0.062 0.000 0.828 379 D CB -0.262 40.515 40.800 -0.038 0.000 0.967 379 D HN 0.158 nan 8.370 nan 0.000 0.464 380 R N 0.819 121.313 120.500 -0.009 0.000 2.081 380 R HA -0.009 4.332 4.340 0.003 0.000 0.235 380 R C 2.298 178.641 176.300 0.071 0.000 1.131 380 R CA 0.854 56.997 56.100 0.072 0.000 0.960 380 R CB -0.801 29.597 30.300 0.164 0.000 0.856 380 R HN 0.179 nan 8.270 nan 0.000 0.436 381 L N 0.077 121.324 121.223 0.040 0.000 2.012 381 L HA -0.171 4.171 4.340 0.003 0.000 0.210 381 L C 2.402 179.334 176.870 0.103 0.000 1.073 381 L CA 1.863 56.761 54.840 0.096 0.000 0.748 381 L CB -0.513 41.575 42.059 0.048 0.000 0.891 381 L HN 0.262 nan 8.230 nan 0.000 0.431 382 E N 0.391 120.600 120.200 0.015 0.000 2.106 382 E HA -0.202 4.150 4.350 0.003 0.000 0.192 382 E C 1.917 178.513 176.600 -0.008 0.000 0.984 382 E CA 1.243 57.628 56.400 -0.025 0.000 0.806 382 E CB 0.046 29.718 29.700 -0.047 0.000 0.750 382 E HN 0.366 nan 8.360 nan 0.000 0.458 383 E N -0.377 119.835 120.200 0.021 0.000 2.021 383 E HA -0.215 4.137 4.350 0.003 0.000 0.200 383 E C 2.142 178.773 176.600 0.053 0.000 1.015 383 E CA 1.877 58.302 56.400 0.041 0.000 0.824 383 E CB -0.245 29.496 29.700 0.068 0.000 0.762 383 E HN 0.139 nan 8.360 nan 0.000 0.454 384 V N 2.130 122.082 119.914 0.065 0.000 2.252 384 V HA -0.317 3.805 4.120 0.003 0.000 0.249 384 V C 2.243 178.361 176.094 0.039 0.000 1.056 384 V CA 1.873 64.193 62.300 0.033 0.000 1.022 384 V CB -0.759 30.989 31.823 -0.124 0.000 0.641 384 V HN 0.334 nan 8.190 nan 0.000 0.445 385 N N 0.606 119.334 118.700 0.047 0.000 2.023 385 N HA -0.251 4.491 4.740 0.003 0.000 0.200 385 N C 1.873 177.318 175.510 -0.109 0.000 1.048 385 N CA 2.225 55.189 53.050 -0.144 0.000 0.872 385 N CB -0.273 38.015 38.487 -0.332 0.000 1.070 385 N HN 0.513 nan 8.380 nan 0.000 0.441 386 K N 0.656 121.013 120.400 -0.073 0.000 2.063 386 K HA -0.178 4.144 4.320 0.003 0.000 0.208 386 K C 1.962 178.564 176.600 0.003 0.000 1.048 386 K CA 1.147 57.409 56.287 -0.042 0.000 0.928 386 K CB -0.254 32.229 32.500 -0.027 0.000 0.713 386 K HN 0.444 nan 8.250 nan 0.000 0.442 387 E N 1.199 121.422 120.200 0.038 0.000 2.160 387 E HA -0.187 4.164 4.350 0.003 0.000 0.195 387 E C 1.913 178.571 176.600 0.098 0.000 0.991 387 E CA 0.938 57.386 56.400 0.081 0.000 0.810 387 E CB -0.000 29.778 29.700 0.130 0.000 0.742 387 E HN 0.281 nan 8.360 nan 0.000 0.466 388 I N 0.816 121.443 120.570 0.094 0.000 2.277 388 I HA -0.181 3.990 4.170 0.003 0.000 0.243 388 I C 2.425 178.580 176.117 0.064 0.000 1.094 388 I CA 0.765 62.132 61.300 0.113 0.000 1.393 388 I CB -0.217 37.863 38.000 0.133 0.000 1.078 388 I HN 0.084 nan 8.210 nan 0.000 0.417 389 E N 0.834 121.045 120.200 0.018 0.000 2.160 389 E HA -0.191 4.161 4.350 0.003 0.000 0.195 389 E C 2.323 178.931 176.600 0.014 0.000 0.991 389 E CA 1.847 58.248 56.400 0.001 0.000 0.810 389 E CB -0.069 29.608 29.700 -0.038 0.000 0.742 389 E HN 0.569 nan 8.360 nan 0.000 0.466 390 S N 0.095 115.808 115.700 0.022 0.000 2.341 390 S HA -0.078 4.394 4.470 0.003 0.000 0.216 390 S C 2.187 176.809 174.600 0.037 0.000 1.034 390 S CA 1.457 59.673 58.200 0.026 0.000 0.964 390 S CB -0.480 62.735 63.200 0.025 0.000 0.882 390 S HN 0.259 nan 8.310 nan 0.000 0.469 391 T N -2.082 112.504 114.554 0.052 0.000 3.086 391 T HA 0.350 4.702 4.350 0.003 0.000 0.250 391 T C 0.721 175.459 174.700 0.063 0.000 1.074 391 T CA 0.551 62.685 62.100 0.057 0.000 0.988 391 T CB -0.346 68.562 68.868 0.066 0.000 0.988 391 T HN 0.410 nan 8.240 nan 0.000 0.530 392 S N -0.456 115.285 115.700 0.069 0.000 3.228 392 S HA -0.152 4.319 4.470 0.003 0.000 0.282 392 S C 0.309 174.970 174.600 0.101 0.000 1.286 392 S CA 1.264 59.508 58.200 0.075 0.000 1.066 392 S CB -2.210 61.023 63.200 0.056 0.000 1.277 392 S HN 1.009 nan 8.310 nan 0.000 0.661 393 T N -0.800 113.832 114.554 0.131 0.000 2.637 393 T HA 0.668 5.020 4.350 0.003 0.000 0.303 393 T C -2.070 172.799 174.700 0.283 0.000 1.288 393 T CA -0.028 62.176 62.100 0.173 0.000 1.040 393 T CB 1.367 70.275 68.868 0.066 0.000 1.644 393 T HN 0.830 nan 8.240 nan 0.000 0.480 394 Y N -0.448 119.884 120.300 0.054 0.000 2.656 394 Y HA 0.782 5.333 4.550 0.003 0.000 0.334 394 Y C -1.616 174.327 175.900 0.071 0.000 1.179 394 Y CA -1.193 56.952 58.100 0.074 0.000 1.050 394 Y CB 1.079 39.603 38.460 0.107 0.000 1.308 394 Y HN 0.401 nan 8.280 nan 0.000 0.456 395 Q N 2.836 122.700 119.800 0.106 0.000 2.316 395 Q HA 0.483 4.825 4.340 0.003 0.000 0.264 395 Q C -0.955 175.097 176.000 0.087 0.000 0.987 395 Q CA -0.779 55.026 55.803 0.004 0.000 0.852 395 Q CB 2.760 31.532 28.738 0.058 0.000 1.287 395 Q HN 0.820 nan 8.270 nan 0.000 0.448 396 L N 1.927 123.160 121.223 0.017 0.000 2.397 396 L HA 0.288 4.630 4.340 0.003 0.000 0.271 396 L C 0.720 177.631 176.870 0.069 0.000 1.148 396 L CA -0.208 54.693 54.840 0.102 0.000 0.825 396 L CB 0.443 42.545 42.059 0.071 0.000 1.117 396 L HN 0.273 nan 8.230 nan 0.000 0.456 397 K N 1.498 121.936 120.400 0.063 0.000 2.202 397 K HA 0.051 4.373 4.320 0.003 0.000 0.264 397 K C 0.433 177.021 176.600 -0.019 0.000 1.010 397 K CA -0.754 55.549 56.287 0.027 0.000 0.940 397 K CB 0.801 33.318 32.500 0.028 0.000 0.983 397 K HN 0.501 nan 8.250 nan 0.000 0.475 398 D N 1.064 121.453 120.400 -0.018 0.000 2.149 398 D HA -0.202 4.440 4.640 0.003 0.000 0.194 398 D C 1.807 178.073 176.300 -0.055 0.000 1.001 398 D CA 2.186 56.163 54.000 -0.038 0.000 0.849 398 D CB -0.295 40.490 40.800 -0.025 0.000 0.939 398 D HN 0.740 nan 8.370 nan 0.000 0.449 399 T N -0.693 113.825 114.554 -0.060 0.000 2.746 399 T HA -0.138 4.214 4.350 0.003 0.000 0.267 399 T C 1.776 176.361 174.700 -0.191 0.000 1.039 399 T CA 1.063 63.117 62.100 -0.076 0.000 1.142 399 T CB -0.378 68.468 68.868 -0.036 0.000 0.866 399 T HN 0.283 nan 8.240 nan 0.000 0.444 400 E N 0.948 120.952 120.200 -0.327 0.000 2.150 400 E HA 0.026 4.378 4.350 0.003 0.000 0.193 400 E C 2.107 178.717 176.600 0.016 0.000 0.985 400 E CA 0.685 56.861 56.400 -0.374 0.000 0.814 400 E CB -0.288 29.260 29.700 -0.253 0.000 0.752 400 E HN 0.317 nan 8.360 nan 0.000 0.466 401 L N 1.128 122.323 121.223 -0.046 0.000 2.056 401 L HA -0.103 4.239 4.340 0.003 0.000 0.207 401 L C 2.064 178.882 176.870 -0.086 0.000 1.078 401 L CA 1.405 56.181 54.840 -0.106 0.000 0.749 401 L CB -0.083 41.880 42.059 -0.160 0.000 0.901 401 L HN 0.084 nan 8.230 nan 0.000 0.433 402 I N -1.722 118.826 120.570 -0.037 0.000 2.315 402 I HA -0.307 3.864 4.170 0.003 0.000 0.248 402 I C 2.341 178.520 176.117 0.103 0.000 1.117 402 I CA 1.437 62.736 61.300 -0.002 0.000 1.404 402 I CB -0.420 37.578 38.000 -0.003 0.000 1.071 402 I HN 0.346 nan 8.210 nan 0.000 0.419 403 Y N 1.679 122.000 120.300 0.035 0.000 2.200 403 Y HA -0.117 4.435 4.550 0.003 0.000 0.290 403 Y C 2.375 178.384 175.900 0.183 0.000 1.137 403 Y CA 1.582 59.767 58.100 0.143 0.000 1.163 403 Y CB -0.579 37.913 38.460 0.053 0.000 0.988 403 Y HN 0.051 nan 8.280 nan 0.000 0.518 404 G N -0.012 108.900 108.800 0.187 0.000 2.402 404 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 404 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 404 G C 1.796 176.618 174.900 -0.130 0.000 1.162 404 G CA 0.898 45.990 45.100 -0.014 0.000 0.777 404 G HN 0.593 nan 8.290 nan 0.000 0.539 405 A N 0.932 123.683 122.820 -0.115 0.000 1.858 405 A HA -0.013 4.309 4.320 0.003 0.000 0.216 405 A C 2.291 179.905 177.584 0.051 0.000 1.190 405 A CA 2.018 53.991 52.037 -0.107 0.000 0.617 405 A CB -0.429 18.520 19.000 -0.085 0.000 0.827 405 A HN 0.353 nan 8.150 nan 0.000 0.443 406 K N -1.408 119.075 120.400 0.139 0.000 2.103 406 K HA -0.197 4.124 4.320 0.003 0.000 0.207 406 K C 1.937 178.619 176.600 0.135 0.000 1.048 406 K CA 1.861 58.321 56.287 0.288 0.000 0.930 406 K CB -0.297 32.417 32.500 0.356 0.000 0.716 406 K HN 0.654 nan 8.250 nan 0.000 0.444 407 H N -0.502 118.476 119.070 -0.153 0.000 2.470 407 H HA 0.079 4.637 4.556 0.003 0.000 0.289 407 H C 1.797 176.990 175.328 -0.226 0.000 1.033 407 H CA 1.027 56.879 56.048 -0.326 0.000 1.331 407 H CB -0.034 29.433 29.762 -0.492 0.000 1.414 407 H HN 0.239 nan 8.280 nan 0.000 0.545 408 A N 0.257 123.007 122.820 -0.117 0.000 1.972 408 A HA -0.187 4.135 4.320 0.003 0.000 0.219 408 A C 2.001 179.637 177.584 0.086 0.000 1.169 408 A CA 1.386 53.274 52.037 -0.248 0.000 0.635 408 A CB -0.793 17.709 19.000 -0.830 0.000 0.810 408 A HN 0.591 nan 8.150 nan 0.000 0.446 409 W N 0.845 122.153 121.300 0.013 0.000 2.443 409 W HA -0.030 4.632 4.660 0.003 0.000 0.296 409 W C 2.245 178.696 176.519 -0.114 0.000 1.202 409 W CA 1.216 58.574 57.345 0.022 0.000 1.312 409 W CB -0.598 28.863 29.460 0.002 0.000 1.120 409 W HN 0.344 nan 8.180 nan 0.000 0.536 410 R N 0.450 120.812 120.500 -0.231 0.000 2.152 410 R HA -0.159 4.183 4.340 0.003 0.000 0.232 410 R C 1.358 177.431 176.300 -0.379 0.000 1.117 410 R CA 1.764 57.476 56.100 -0.646 0.000 0.981 410 R CB -0.433 29.063 30.300 -1.339 0.000 0.870 410 R HN 0.068 nan 8.270 nan 0.000 0.451 411 N N 0.225 118.790 118.700 -0.226 0.000 2.353 411 N HA 0.042 4.783 4.740 0.003 0.000 0.185 411 N C -0.381 175.074 175.510 -0.092 0.000 1.098 411 N CA 0.567 53.521 53.050 -0.161 0.000 0.872 411 N CB 0.673 39.080 38.487 -0.133 0.000 0.970 411 N HN 0.140 nan 8.380 nan 0.000 0.467 412 A N 1.335 124.151 122.820 -0.006 0.000 2.639 412 A HA 0.128 4.449 4.320 0.003 0.000 0.295 412 A C 1.465 179.032 177.584 -0.028 0.000 1.443 412 A CA -0.080 51.963 52.037 0.010 0.000 1.117 412 A CB -0.329 18.730 19.000 0.097 0.000 1.098 412 A HN 0.294 nan 8.150 nan 0.000 0.552 413 S N 2.663 118.310 115.700 -0.088 0.000 2.440 413 S HA -0.189 4.283 4.470 0.003 0.000 0.238 413 S C 1.497 176.057 174.600 -0.067 0.000 1.010 413 S CA 1.286 59.438 58.200 -0.081 0.000 0.972 413 S CB -0.217 62.902 63.200 -0.135 0.000 0.774 413 S HN 0.766 nan 8.310 nan 0.000 0.501 414 R N -0.429 119.998 120.500 -0.123 0.000 2.317 414 R HA 0.265 4.607 4.340 0.003 0.000 0.208 414 R C 0.184 176.481 176.300 -0.005 0.000 0.914 414 R CA 0.009 56.047 56.100 -0.103 0.000 1.060 414 R CB -0.146 29.909 30.300 -0.409 0.000 1.015 414 R HN 0.422 nan 8.270 nan 0.000 0.498 415 C N 0.618 119.908 119.300 -0.018 0.000 2.325 415 C HA 0.208 4.669 4.460 0.003 0.000 0.347 415 C C 1.887 176.829 174.990 -0.080 0.000 1.263 415 C CA -0.656 58.371 59.018 0.015 0.000 1.806 415 C CB 0.598 28.412 27.740 0.123 0.000 2.405 415 C HN 0.283 nan 8.230 nan 0.000 0.537 416 V N 5.989 125.809 119.914 -0.156 0.000 3.406 416 V HA 0.227 4.349 4.120 0.003 0.000 0.263 416 V C 1.692 177.801 176.094 0.024 0.000 1.172 416 V CA 1.994 64.099 62.300 -0.325 0.000 1.140 416 V CB -0.113 31.536 31.823 -0.291 0.000 0.784 416 V HN 1.060 nan 8.190 nan 0.000 0.467 417 G N -0.563 108.278 108.800 0.069 0.000 3.518 417 G HA2 0.093 4.054 3.960 0.003 0.000 0.273 417 G HA3 0.093 4.054 3.960 0.003 0.000 0.273 417 G C 1.156 176.109 174.900 0.088 0.000 1.199 417 G CA -0.363 44.792 45.100 0.092 0.000 0.899 417 G HN 0.421 nan 8.290 nan 0.000 0.533 418 R N -0.217 120.268 120.500 -0.025 0.000 2.328 418 R HA 0.149 4.490 4.340 0.003 0.000 0.207 418 R C 2.001 177.829 176.300 -0.787 0.000 1.056 418 R CA 0.088 55.904 56.100 -0.473 0.000 1.016 418 R CB -0.110 29.939 30.300 -0.418 0.000 0.872 418 R HN 0.441 nan 8.270 nan 0.000 0.471 419 I N 1.028 121.269 120.570 -0.549 0.000 2.530 419 I HA -0.277 3.894 4.170 0.003 0.000 0.257 419 I C 1.364 177.342 176.117 -0.231 0.000 1.179 419 I CA 1.321 62.430 61.300 -0.319 0.000 1.440 419 I CB 0.152 38.137 38.000 -0.026 0.000 1.087 419 I HN 0.250 nan 8.210 nan 0.000 0.440 420 Q N 0.325 119.948 119.800 -0.295 0.000 2.424 420 Q HA -0.124 4.217 4.340 0.003 0.000 0.204 420 Q C 1.734 177.285 176.000 -0.747 0.000 0.933 420 Q CA 0.646 56.278 55.803 -0.285 0.000 0.929 420 Q CB -0.274 28.496 28.738 0.052 0.000 1.037 420 Q HN 0.779 nan 8.270 nan 0.000 0.511 421 W N 1.806 122.234 121.300 -1.454 0.000 2.255 421 W HA -0.301 4.361 4.660 0.003 0.000 0.318 421 W C 1.256 177.364 176.519 -0.685 0.000 1.277 421 W CA 1.759 58.043 57.345 -1.767 0.000 1.286 421 W CB -1.337 27.343 29.460 -1.300 0.000 1.132 421 W HN 0.176 nan 8.180 nan 0.000 0.504 422 S N 0.220 115.007 115.700 -1.522 0.000 2.603 422 S HA 0.040 4.511 4.470 0.003 0.000 0.220 422 S C 1.230 175.513 174.600 -0.528 0.000 0.967 422 S CA 0.576 58.004 58.200 -1.286 0.000 0.920 422 S CB -0.279 61.884 63.200 -1.729 0.000 0.773 422 S HN 0.394 nan 8.310 nan 0.000 0.529 423 K N 0.965 121.174 120.400 -0.319 0.000 2.981 423 K HA 0.345 4.667 4.320 0.003 0.000 0.213 423 K C -0.676 175.979 176.600 0.091 0.000 1.154 423 K CA -0.514 55.720 56.287 -0.090 0.000 1.111 423 K CB -0.005 32.466 32.500 -0.049 0.000 0.975 423 K HN 0.321 nan 8.250 nan 0.000 0.462 424 L N 1.764 123.065 121.223 0.129 0.000 2.307 424 L HA 0.331 4.673 4.340 0.003 0.000 0.282 424 L C -0.664 176.194 176.870 -0.019 0.000 1.051 424 L CA -0.134 54.813 54.840 0.177 0.000 0.804 424 L CB 1.530 43.783 42.059 0.324 0.000 1.197 424 L HN 0.139 nan 8.230 nan 0.000 0.431 425 Q N 3.509 123.237 119.800 -0.120 0.000 2.303 425 Q HA 0.497 4.839 4.340 0.003 0.000 0.257 425 Q C -1.647 173.997 176.000 -0.593 0.000 0.941 425 Q CA -0.327 55.248 55.803 -0.380 0.000 0.931 425 Q CB 1.296 29.755 28.738 -0.465 0.000 1.215 425 Q HN 0.529 nan 8.270 nan 0.000 0.437 426 V N 5.985 125.570 119.914 -0.549 0.000 2.394 426 V HA 0.464 4.586 4.120 0.003 0.000 0.282 426 V C -0.527 175.208 176.094 -0.599 0.000 1.031 426 V CA -0.461 61.555 62.300 -0.472 0.000 0.881 426 V CB 0.679 32.349 31.823 -0.254 0.000 0.982 426 V HN 0.711 nan 8.190 nan 0.000 0.451 427 F N 2.498 122.317 119.950 -0.219 0.000 2.388 427 F HA 0.353 4.882 4.527 0.003 0.000 0.358 427 F C 0.422 176.071 175.800 -0.252 0.000 1.122 427 F CA -0.616 57.259 58.000 -0.208 0.000 1.056 427 F CB 1.375 40.261 39.000 -0.189 0.000 1.155 427 F HN 0.423 nan 8.300 nan 0.000 0.461 428 D N 3.688 124.068 120.400 -0.033 0.000 2.374 428 D HA 0.276 4.917 4.640 0.003 0.000 0.240 428 D C 0.171 176.322 176.300 -0.248 0.000 1.229 428 D CA 0.151 54.061 54.000 -0.150 0.000 0.895 428 D CB 1.251 41.999 40.800 -0.086 0.000 1.046 428 D HN 0.605 nan 8.370 nan 0.000 0.498 429 A N 4.583 127.057 122.820 -0.575 0.000 2.610 429 A HA 0.149 4.471 4.320 0.003 0.000 0.286 429 A C 1.610 178.890 177.584 -0.507 0.000 1.306 429 A CA -0.382 51.046 52.037 -1.015 0.000 0.942 429 A CB -0.022 17.822 19.000 -1.927 0.000 1.112 429 A HN 0.525 nan 8.150 nan 0.000 0.527 430 R N 0.445 120.784 120.500 -0.268 0.000 2.316 430 R HA -0.078 4.263 4.340 0.003 0.000 0.202 430 R C 0.581 176.831 176.300 -0.084 0.000 1.029 430 R CA 1.219 57.232 56.100 -0.144 0.000 1.018 430 R CB 0.058 30.326 30.300 -0.054 0.000 0.888 430 R HN 0.677 nan 8.270 nan 0.000 0.471 431 D N -0.953 119.424 120.400 -0.037 0.000 2.360 431 D HA -0.049 4.593 4.640 0.003 0.000 0.210 431 D C 0.499 176.864 176.300 0.108 0.000 1.047 431 D CA -0.290 53.741 54.000 0.052 0.000 0.854 431 D CB -0.480 40.377 40.800 0.094 0.000 0.936 431 D HN -0.017 nan 8.370 nan 0.000 0.514 432 C N 1.390 120.743 119.300 0.087 0.000 2.679 432 C HA 0.417 4.879 4.460 0.003 0.000 0.417 432 C C 1.774 176.904 174.990 0.233 0.000 1.302 432 C CA 0.976 60.123 59.018 0.214 0.000 1.973 432 C CB -0.018 27.869 27.740 0.244 0.000 2.715 432 C HN 0.590 nan 8.230 nan 0.000 0.628 433 T N -0.052 114.715 114.554 0.354 0.000 3.046 433 T HA 0.260 4.612 4.350 0.003 0.000 0.270 433 T C 0.214 175.134 174.700 0.366 0.000 0.920 433 T CA 0.556 62.911 62.100 0.425 0.000 0.874 433 T CB -0.206 68.822 68.868 0.266 0.000 1.214 433 T HN 0.892 nan 8.240 nan 0.000 0.536 434 T N -1.575 113.175 114.554 0.327 0.000 2.864 434 T HA 0.822 5.174 4.350 0.003 0.000 0.289 434 T C 1.343 176.171 174.700 0.212 0.000 1.082 434 T CA -0.236 62.008 62.100 0.240 0.000 1.009 434 T CB 1.433 70.443 68.868 0.237 0.000 1.234 434 T HN 0.073 nan 8.240 nan 0.000 0.526 435 A N -0.335 122.590 122.820 0.175 0.000 2.014 435 A HA 0.042 4.364 4.320 0.003 0.000 0.218 435 A C 1.922 179.439 177.584 -0.112 0.000 1.163 435 A CA 1.352 53.437 52.037 0.079 0.000 0.652 435 A CB -1.262 17.855 19.000 0.196 0.000 0.808 435 A HN 0.968 nan 8.150 nan 0.000 0.449 436 H N -0.731 118.390 119.070 0.085 0.000 2.395 436 H HA 0.046 4.604 4.556 0.003 0.000 0.299 436 H C 2.352 177.700 175.328 0.033 0.000 1.070 436 H CA 1.381 57.439 56.048 0.017 0.000 1.356 436 H CB -0.217 29.657 29.762 0.188 0.000 1.401 436 H HN 0.467 nan 8.280 nan 0.000 0.524 437 G N -0.049 108.885 108.800 0.223 0.000 2.408 437 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 437 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 437 G C 1.599 176.684 174.900 0.309 0.000 1.150 437 G CA 0.761 46.007 45.100 0.242 0.000 0.776 437 G HN 0.280 nan 8.290 nan 0.000 0.542 438 M N -0.545 119.171 119.600 0.192 0.000 2.132 438 M HA 0.074 4.556 4.480 0.003 0.000 0.263 438 M C 2.287 178.634 176.300 0.078 0.000 1.065 438 M CA 1.116 56.478 55.300 0.105 0.000 1.122 438 M CB -0.357 32.090 32.600 -0.254 0.000 1.365 438 M HN 0.308 nan 8.290 nan 0.000 0.411 439 F N 1.285 121.034 119.950 -0.335 0.000 2.095 439 F HA -0.295 4.234 4.527 0.003 0.000 0.298 439 F C 2.111 177.810 175.800 -0.168 0.000 1.104 439 F CA 1.976 59.709 58.000 -0.446 0.000 1.232 439 F CB -0.237 38.151 39.000 -1.020 0.000 0.987 439 F HN 0.162 nan 8.300 nan 0.000 0.475 440 N N -0.467 118.116 118.700 -0.195 0.000 2.069 440 N HA -0.265 4.477 4.740 0.003 0.000 0.191 440 N C 1.794 177.154 175.510 -0.250 0.000 1.031 440 N CA 2.107 54.989 53.050 -0.279 0.000 0.852 440 N CB -0.706 37.683 38.487 -0.162 0.000 1.018 440 N HN 0.463 nan 8.380 nan 0.000 0.423 441 Y N 0.482 120.740 120.300 -0.069 0.000 2.128 441 Y HA -0.093 4.459 4.550 0.003 0.000 0.284 441 Y C 2.185 178.040 175.900 -0.075 0.000 1.154 441 Y CA 1.262 59.334 58.100 -0.047 0.000 1.149 441 Y CB -0.139 38.391 38.460 0.118 0.000 0.976 441 Y HN 0.130 nan 8.280 nan 0.000 0.505 442 I N -1.601 119.044 120.570 0.126 0.000 2.226 442 I HA -0.353 3.819 4.170 0.003 0.000 0.245 442 I C 2.308 178.344 176.117 -0.135 0.000 1.100 442 I CA 0.897 62.199 61.300 0.003 0.000 1.374 442 I CB -0.556 37.432 38.000 -0.020 0.000 1.057 442 I HN 0.330 nan 8.210 nan 0.000 0.413 443 C N 0.908 120.017 119.300 -0.318 0.000 2.429 443 C HA -0.134 4.328 4.460 0.003 0.000 0.277 443 C C 2.610 177.489 174.990 -0.184 0.000 1.262 443 C CA 0.906 59.724 59.018 -0.333 0.000 1.733 443 C CB -1.362 26.047 27.740 -0.551 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.322 118.259 118.700 -0.198 0.000 2.244 444 N HA -0.119 4.623 4.740 0.003 0.000 0.183 444 N C 1.432 176.850 175.510 -0.153 0.000 1.016 444 N CA 1.204 54.134 53.050 -0.200 0.000 0.866 444 N CB -0.735 37.565 38.487 -0.313 0.000 0.980 444 N HN 0.768 nan 8.380 nan 0.000 0.430 445 H N 0.199 119.131 119.070 -0.229 0.000 2.299 445 H HA 0.028 4.586 4.556 0.003 0.000 0.302 445 H C 1.843 177.202 175.328 0.052 0.000 1.078 445 H CA 1.253 57.243 56.048 -0.097 0.000 1.323 445 H CB 0.135 29.888 29.762 -0.015 0.000 1.381 445 H HN -0.131 nan 8.280 nan 0.000 0.498 446 V N 1.161 121.198 119.914 0.205 0.000 2.332 446 V HA -0.283 3.838 4.120 0.003 0.000 0.248 446 V C 2.498 178.660 176.094 0.113 0.000 1.055 446 V CA 2.308 64.684 62.300 0.128 0.000 1.038 446 V CB -0.546 31.273 31.823 -0.006 0.000 0.651 446 V HN 0.415 nan 8.190 nan 0.000 0.450 447 K N -1.061 119.378 120.400 0.065 0.000 2.026 447 K HA -0.239 4.082 4.320 0.003 0.000 0.208 447 K C 2.238 178.883 176.600 0.075 0.000 1.048 447 K CA 1.968 58.282 56.287 0.044 0.000 0.929 447 K CB -0.383 32.121 32.500 0.007 0.000 0.713 447 K HN 0.515 nan 8.250 nan 0.000 0.439 448 Y N 0.762 121.074 120.300 0.020 0.000 2.070 448 Y HA -0.249 4.303 4.550 0.003 0.000 0.280 448 Y C 2.040 178.004 175.900 0.106 0.000 1.148 448 Y CA 1.973 60.113 58.100 0.067 0.000 1.125 448 Y CB -0.670 37.858 38.460 0.113 0.000 0.975 448 Y HN 0.154 nan 8.280 nan 0.000 0.492 449 A N -0.763 122.173 122.820 0.193 0.000 1.940 449 A HA -0.202 4.120 4.320 0.003 0.000 0.219 449 A C 2.213 179.824 177.584 0.045 0.000 1.176 449 A CA 2.373 54.488 52.037 0.131 0.000 0.631 449 A CB -1.366 17.817 19.000 0.305 0.000 0.814 449 A HN 0.558 nan 8.150 nan 0.000 0.446 450 T N -0.523 114.064 114.554 0.055 0.000 2.777 450 T HA -0.115 4.237 4.350 0.003 0.000 0.266 450 T C 1.019 175.703 174.700 -0.026 0.000 1.040 450 T CA 0.993 63.115 62.100 0.036 0.000 1.141 450 T CB -0.542 68.350 68.868 0.040 0.000 0.868 450 T HN 0.762 nan 8.240 nan 0.000 0.444 451 N N 0.904 119.558 118.700 -0.076 0.000 2.714 451 N HA -0.265 4.477 4.740 0.003 0.000 0.252 451 N C -0.753 174.716 175.510 -0.069 0.000 1.014 451 N CA 0.365 53.347 53.050 -0.113 0.000 0.735 451 N CB -0.709 37.672 38.487 -0.177 0.000 0.924 451 N HN 0.393 nan 8.380 nan 0.000 0.540 452 K N -1.818 118.555 120.400 -0.044 0.000 3.069 452 K HA -0.252 4.070 4.320 0.003 0.000 0.267 452 K C 1.028 177.601 176.600 -0.045 0.000 1.082 452 K CA 1.104 57.368 56.287 -0.039 0.000 0.782 452 K CB -1.679 30.797 32.500 -0.041 0.000 1.230 452 K HN 0.851 nan 8.250 nan 0.000 0.488 453 G N -0.241 108.536 108.800 -0.037 0.000 2.254 453 G HA2 -0.328 3.634 3.960 0.003 0.000 0.225 453 G HA3 -0.328 3.634 3.960 0.003 0.000 0.225 453 G C -0.036 174.832 174.900 -0.053 0.000 1.003 453 G CA 0.036 45.111 45.100 -0.041 0.000 0.622 453 G HN 0.359 nan 8.290 nan 0.000 0.507 454 N N 1.401 120.058 118.700 -0.072 0.000 3.229 454 N HA 0.450 5.192 4.740 0.003 0.000 0.275 454 N C 0.491 175.945 175.510 -0.093 0.000 1.225 454 N CA -0.497 52.490 53.050 -0.106 0.000 1.119 454 N CB -0.414 38.010 38.487 -0.104 0.000 1.392 454 N HN 0.249 nan 8.380 nan 0.000 0.520 455 L N 1.691 122.885 121.223 -0.048 0.000 2.628 455 L HA -0.057 4.285 4.340 0.003 0.000 0.292 455 L C 0.905 177.858 176.870 0.138 0.000 1.250 455 L CA 1.192 56.079 54.840 0.078 0.000 0.892 455 L CB 0.080 42.285 42.059 0.243 0.000 1.138 455 L HN 0.303 nan 8.230 nan 0.000 0.502 456 R N 1.630 122.220 120.500 0.150 0.000 2.561 456 R HA 0.460 4.802 4.340 0.003 0.000 0.297 456 R C -0.580 175.868 176.300 0.246 0.000 0.969 456 R CA -0.725 55.483 56.100 0.180 0.000 0.879 456 R CB 1.745 32.000 30.300 -0.075 0.000 1.178 456 R HN 0.574 nan 8.270 nan 0.000 0.445 457 S N 1.366 117.221 115.700 0.260 0.000 2.562 457 S HA 0.517 4.989 4.470 0.003 0.000 0.281 457 S C -0.278 174.370 174.600 0.078 0.000 1.333 457 S CA -0.217 58.038 58.200 0.091 0.000 1.052 457 S CB 1.273 64.482 63.200 0.016 0.000 0.884 457 S HN 0.707 nan 8.310 nan 0.000 0.506 458 A N 2.444 125.259 122.820 -0.009 0.000 2.601 458 A HA 0.830 5.152 4.320 0.003 0.000 0.291 458 A C -1.398 176.142 177.584 -0.072 0.000 1.075 458 A CA -0.659 51.300 52.037 -0.130 0.000 0.671 458 A CB 1.141 20.042 19.000 -0.165 0.000 1.277 458 A HN 0.799 nan 8.150 nan 0.000 0.417 459 I N 0.176 120.682 120.570 -0.106 0.000 2.775 459 I HA 0.611 4.783 4.170 0.003 0.000 0.295 459 I C -1.318 174.852 176.117 0.088 0.000 1.287 459 I CA -0.104 61.276 61.300 0.133 0.000 1.029 459 I CB 2.413 40.467 38.000 0.090 0.000 1.282 459 I HN 0.615 nan 8.210 nan 0.000 0.426 460 T N 7.770 122.444 114.554 0.199 0.000 2.786 460 T HA 0.574 4.926 4.350 0.003 0.000 0.283 460 T C -0.430 174.086 174.700 -0.306 0.000 0.992 460 T CA -0.223 61.862 62.100 -0.026 0.000 0.954 460 T CB 0.894 69.769 68.868 0.012 0.000 0.934 460 T HN 0.291 nan 8.240 nan 0.000 0.440 461 I N 4.201 124.511 120.570 -0.434 0.000 2.330 461 I HA 0.419 4.590 4.170 0.003 0.000 0.289 461 I C -0.419 175.376 176.117 -0.535 0.000 1.001 461 I CA -0.652 60.401 61.300 -0.410 0.000 1.193 461 I CB 0.711 38.456 38.000 -0.425 0.000 1.345 461 I HN 0.472 nan 8.210 nan 0.000 0.461 462 F N 6.517 126.392 119.950 -0.125 0.000 2.348 462 F HA 0.450 4.979 4.527 0.003 0.000 0.308 462 F C -1.874 173.815 175.800 -0.185 0.000 1.175 462 F CA -2.358 55.483 58.000 -0.266 0.000 1.080 462 F CB -0.243 38.593 39.000 -0.274 0.000 1.341 462 F HN 0.224 nan 8.300 nan 0.000 0.518 463 P HA -0.034 nan 4.420 nan 0.000 0.263 463 P C -0.935 176.353 177.300 -0.021 0.000 1.175 463 P CA 0.015 62.991 63.100 -0.206 0.000 0.761 463 P CB 0.167 31.565 31.700 -0.504 0.000 0.794 464 Q N 3.187 122.901 119.800 -0.143 0.000 2.492 464 Q HA 0.135 4.477 4.340 0.003 0.000 0.238 464 Q C 0.168 176.059 176.000 -0.181 0.000 1.045 464 Q CA -0.489 55.003 55.803 -0.519 0.000 0.934 464 Q CB 0.708 28.832 28.738 -1.024 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.521 465 R N 0.240 120.631 120.500 -0.181 0.000 2.582 465 R HA 0.257 4.598 4.340 0.003 0.000 0.271 465 R C -0.772 175.507 176.300 -0.034 0.000 1.078 465 R CA 0.472 56.553 56.100 -0.032 0.000 1.127 465 R CB 0.787 31.069 30.300 -0.030 0.000 1.038 465 R HN 0.906 nan 8.270 nan 0.000 0.500 466 T N -0.752 113.823 114.554 0.035 0.000 2.883 466 T HA 0.198 4.549 4.350 0.003 0.000 0.301 466 T C 0.363 175.095 174.700 0.053 0.000 1.158 466 T CA -1.013 61.107 62.100 0.033 0.000 1.007 466 T CB 1.622 70.519 68.868 0.048 0.000 1.186 466 T HN 0.583 nan 8.240 nan 0.000 0.499 467 D N 1.732 122.158 120.400 0.043 0.000 2.495 467 D HA -0.190 4.452 4.640 0.003 0.000 0.201 467 D C 1.748 178.086 176.300 0.063 0.000 1.041 467 D CA 2.857 56.885 54.000 0.046 0.000 0.890 467 D CB -0.534 40.288 40.800 0.037 0.000 1.089 467 D HN 0.862 nan 8.370 nan 0.000 0.471 468 G N -1.119 107.708 108.800 0.046 0.000 2.815 468 G HA2 -0.026 3.935 3.960 0.003 0.000 0.215 468 G HA3 -0.026 3.935 3.960 0.003 0.000 0.215 468 G C 1.454 176.316 174.900 -0.062 0.000 1.054 468 G CA 0.059 45.173 45.100 0.024 0.000 0.832 468 G HN 0.037 nan 8.290 nan 0.000 0.557 469 K N 0.463 120.857 120.400 -0.012 0.000 2.052 469 K HA -0.109 4.213 4.320 0.003 0.000 0.215 469 K C 0.495 177.084 176.600 -0.019 0.000 1.053 469 K CA 1.339 57.615 56.287 -0.019 0.000 0.934 469 K CB -0.396 32.143 32.500 0.066 0.000 0.717 469 K HN 0.601 nan 8.250 nan 0.000 0.450 470 H N -3.119 115.985 119.070 0.057 0.000 2.906 470 H HA -0.045 4.513 4.556 0.003 0.000 0.214 470 H C -1.534 173.809 175.328 0.025 0.000 1.213 470 H CA -0.581 55.484 56.048 0.028 0.000 1.546 470 H CB -0.143 29.611 29.762 -0.013 0.000 1.725 470 H HN 0.055 nan 8.280 nan 0.000 0.399 471 D N 1.485 121.931 120.400 0.077 0.000 2.304 471 D HA 0.236 4.878 4.640 0.003 0.000 0.250 471 D C -0.519 175.740 176.300 -0.068 0.000 1.107 471 D CA 0.358 54.382 54.000 0.039 0.000 0.885 471 D CB 0.487 41.279 40.800 -0.013 0.000 1.192 471 D HN 0.115 nan 8.370 nan 0.000 0.436 472 F N 2.202 122.174 119.950 0.036 0.000 2.415 472 F HA 0.424 4.953 4.527 0.003 0.000 0.348 472 F C 0.889 176.696 175.800 0.012 0.000 1.119 472 F CA -0.436 57.566 58.000 0.003 0.000 1.069 472 F CB 0.974 39.972 39.000 -0.002 0.000 1.124 472 F HN -0.160 nan 8.300 nan 0.000 0.472 473 R N 1.803 122.391 120.500 0.147 0.000 2.698 473 R HA 0.562 4.904 4.340 0.003 0.000 0.275 473 R C -1.690 174.734 176.300 0.205 0.000 1.001 473 R CA -0.998 55.194 56.100 0.153 0.000 0.896 473 R CB 2.248 32.614 30.300 0.110 0.000 1.218 473 R HN 0.359 nan 8.270 nan 0.000 0.462 474 V N 3.250 123.263 119.914 0.164 0.000 2.311 474 V HA 0.144 4.266 4.120 0.003 0.000 0.275 474 V C 0.385 176.628 176.094 0.247 0.000 1.022 474 V CA -0.535 61.862 62.300 0.162 0.000 0.830 474 V CB 1.045 32.903 31.823 0.057 0.000 1.012 474 V HN 0.733 nan 8.190 nan 0.000 0.452 475 W N 2.378 123.699 121.300 0.035 0.000 2.421 475 W HA -0.061 4.601 4.660 0.003 0.000 0.270 475 W C 1.052 177.534 176.519 -0.061 0.000 1.233 475 W CA -0.064 57.376 57.345 0.160 0.000 1.226 475 W CB -0.779 28.918 29.460 0.394 0.000 1.121 475 W HN 0.508 nan 8.180 nan 0.000 0.579 476 N N -0.062 118.604 118.700 -0.055 0.000 2.492 476 N HA 0.023 4.765 4.740 0.003 0.000 0.260 476 N C 1.360 176.673 175.510 -0.328 0.000 1.215 476 N CA 0.818 53.555 53.050 -0.522 0.000 0.923 476 N CB 0.839 39.149 38.487 -0.296 0.000 1.092 476 N HN -0.105 nan 8.380 nan 0.000 0.448 477 S N 1.078 116.555 115.700 -0.372 0.000 2.406 477 S HA -0.045 4.426 4.470 0.003 0.000 0.228 477 S C 0.279 174.769 174.600 -0.184 0.000 1.020 477 S CA 0.690 58.774 58.200 -0.192 0.000 0.965 477 S CB 0.047 63.174 63.200 -0.121 0.000 0.798 477 S HN 0.649 nan 8.310 nan 0.000 0.488 478 Q N -0.734 118.936 119.800 -0.217 0.000 2.379 478 Q HA 0.465 4.806 4.340 0.003 0.000 0.278 478 Q C -0.320 175.529 176.000 -0.253 0.000 1.068 478 Q CA -0.799 54.872 55.803 -0.220 0.000 0.816 478 Q CB 1.736 30.383 28.738 -0.152 0.000 1.387 478 Q HN 0.006 nan 8.270 nan 0.000 0.413 479 L N 0.989 122.058 121.223 -0.256 0.000 2.043 479 L HA -0.046 4.295 4.340 0.003 0.000 0.212 479 L C 0.568 177.272 176.870 -0.277 0.000 1.075 479 L CA 1.904 56.603 54.840 -0.235 0.000 0.752 479 L CB -0.034 41.878 42.059 -0.246 0.000 0.891 479 L HN 0.535 nan 8.230 nan 0.000 0.432 480 I N -0.537 119.786 120.570 -0.410 0.000 2.382 480 I HA 0.354 4.526 4.170 0.003 0.000 0.286 480 I C -0.107 175.382 176.117 -1.046 0.000 1.002 480 I CA -0.336 60.561 61.300 -0.671 0.000 1.135 480 I CB 1.178 38.709 38.000 -0.782 0.000 1.288 480 I HN 0.039 nan 8.210 nan 0.000 0.448 481 R N 4.232 124.272 120.500 -0.767 0.000 2.734 481 R HA 0.501 4.843 4.340 0.003 0.000 0.271 481 R C -1.680 174.401 176.300 -0.365 0.000 1.021 481 R CA -1.029 54.707 56.100 -0.606 0.000 0.893 481 R CB 2.412 32.575 30.300 -0.228 0.000 1.244 481 R HN 0.395 nan 8.270 nan 0.000 0.464 482 Y N 0.198 120.488 120.300 -0.016 0.000 2.334 482 Y HA 0.506 5.058 4.550 0.003 0.000 0.328 482 Y C 0.799 176.714 175.900 0.025 0.000 1.130 482 Y CA -0.972 57.163 58.100 0.058 0.000 1.163 482 Y CB 1.670 40.238 38.460 0.180 0.000 1.207 482 Y HN 0.622 nan 8.280 nan 0.000 0.471 483 A N 1.672 124.586 122.820 0.156 0.000 2.346 483 A HA 0.612 4.933 4.320 0.003 0.000 0.252 483 A C 0.364 177.768 177.584 -0.300 0.000 1.089 483 A CA 0.245 52.222 52.037 -0.099 0.000 0.797 483 A CB -0.120 18.808 19.000 -0.120 0.000 1.047 483 A HN 0.884 nan 8.150 nan 0.000 0.494 484 G N -0.572 107.961 108.800 -0.446 0.000 2.643 484 G HA2 0.587 4.549 3.960 0.003 0.000 0.305 484 G HA3 0.587 4.549 3.960 0.003 0.000 0.305 484 G C -1.426 173.214 174.900 -0.434 0.000 1.387 484 G CA -0.305 44.570 45.100 -0.375 0.000 0.982 484 G HN 0.550 nan 8.290 nan 0.000 0.501 485 Y N 0.937 121.244 120.300 0.011 0.000 2.361 485 Y HA 0.470 5.022 4.550 0.003 0.000 0.337 485 Y C 0.525 176.417 175.900 -0.014 0.000 0.965 485 Y CA -1.119 56.984 58.100 0.005 0.000 1.091 485 Y CB 2.181 40.644 38.460 0.004 0.000 1.182 485 Y HN 0.265 nan 8.280 nan 0.000 0.450 486 K N 2.958 123.436 120.400 0.129 0.000 2.298 486 K HA 0.298 4.619 4.320 0.003 0.000 0.280 486 K C -0.749 175.886 176.600 0.058 0.000 1.032 486 K CA -0.414 55.913 56.287 0.067 0.000 0.958 486 K CB 0.755 33.280 32.500 0.042 0.000 0.978 486 K HN 0.683 nan 8.250 nan 0.000 0.472 487 Q N 2.801 122.623 119.800 0.036 0.000 2.325 487 Q HA 0.169 4.510 4.340 0.003 0.000 0.270 487 Q C -2.014 173.992 176.000 0.010 0.000 1.020 487 Q CA -2.048 53.766 55.803 0.018 0.000 0.785 487 Q CB 1.864 30.610 28.738 0.013 0.000 1.259 487 Q HN 0.286 nan 8.270 nan 0.000 0.452 488 P HA -0.249 nan 4.420 nan 0.000 0.219 488 P C -0.050 177.251 177.300 0.002 0.000 1.145 488 P CA 1.346 64.448 63.100 0.002 0.000 0.813 488 P CB 0.153 31.851 31.700 -0.002 0.000 0.771 489 D N -1.957 118.443 120.400 0.001 0.000 2.346 489 D HA 0.035 4.677 4.640 0.003 0.000 0.248 489 D C 1.606 177.908 176.300 0.003 0.000 1.173 489 D CA 0.863 54.864 54.000 0.000 0.000 0.878 489 D CB -0.633 40.166 40.800 -0.002 0.000 0.919 489 D HN 0.241 nan 8.370 nan 0.000 0.513 490 G N 1.236 110.039 108.800 0.006 0.000 2.550 490 G HA2 -0.384 3.577 3.960 0.003 0.000 0.233 490 G HA3 -0.384 3.577 3.960 0.003 0.000 0.233 490 G C 0.722 175.628 174.900 0.009 0.000 1.170 490 G CA 0.532 45.637 45.100 0.008 0.000 0.693 490 G HN 0.687 nan 8.290 nan 0.000 0.512 491 S N 0.015 115.720 115.700 0.008 0.000 2.598 491 S HA 0.545 5.017 4.470 0.003 0.000 0.256 491 S C 0.046 174.651 174.600 0.008 0.000 1.350 491 S CA 1.115 59.319 58.200 0.007 0.000 0.984 491 S CB 1.419 64.624 63.200 0.007 0.000 0.930 491 S HN 1.003 nan 8.310 nan 0.000 0.577 492 T N 1.406 115.959 114.554 -0.000 0.000 2.881 492 T HA 0.492 4.844 4.350 0.003 0.000 0.290 492 T C -1.054 173.638 174.700 -0.013 0.000 1.000 492 T CA -0.547 61.551 62.100 -0.003 0.000 0.978 492 T CB 1.209 70.059 68.868 -0.029 0.000 0.997 492 T HN 0.576 nan 8.240 nan 0.000 0.443 493 L N 3.678 124.927 121.223 0.042 0.000 2.289 493 L HA 0.751 5.093 4.340 0.003 0.000 0.285 493 L C 0.776 177.652 176.870 0.009 0.000 1.049 493 L CA 1.250 56.127 54.840 0.062 0.000 0.804 493 L CB -0.031 42.130 42.059 0.171 0.000 1.195 493 L HN 1.008 nan 8.230 nan 0.000 0.428 494 G N 4.037 112.758 108.800 -0.132 0.000 2.584 494 G HA2 -0.233 3.728 3.960 0.003 0.000 0.229 494 G HA3 -0.233 3.728 3.960 0.003 0.000 0.229 494 G C -0.633 173.922 174.900 -0.575 0.000 1.320 494 G CA -0.066 44.875 45.100 -0.265 0.000 0.891 494 G HN 0.818 nan 8.290 nan 0.000 0.573 495 D N 1.454 121.643 120.400 -0.352 0.000 2.352 495 D HA 0.463 5.105 4.640 0.003 0.000 0.245 495 D C -0.864 175.357 176.300 -0.132 0.000 1.224 495 D CA -1.739 52.100 54.000 -0.269 0.000 0.879 495 D CB 1.183 42.125 40.800 0.237 0.000 1.057 495 D HN 0.005 nan 8.370 nan 0.000 0.491 496 P HA -0.098 nan 4.420 nan 0.000 0.221 496 P C 0.710 178.012 177.300 0.002 0.000 1.145 496 P CA 0.833 63.897 63.100 -0.061 0.000 0.795 496 P CB 0.280 31.949 31.700 -0.051 0.000 0.775 497 A N -1.121 121.725 122.820 0.043 0.000 2.235 497 A HA -0.021 4.300 4.320 0.003 0.000 0.208 497 A C 1.320 178.952 177.584 0.081 0.000 1.172 497 A CA 0.936 53.019 52.037 0.077 0.000 0.786 497 A CB -1.089 17.982 19.000 0.118 0.000 0.804 497 A HN 0.261 nan 8.150 nan 0.000 0.479 498 N N -1.294 117.443 118.700 0.062 0.000 2.238 498 N HA 0.185 4.927 4.740 0.003 0.000 0.235 498 N C 0.746 176.278 175.510 0.037 0.000 1.209 498 N CA -0.082 53.016 53.050 0.078 0.000 0.879 498 N CB 1.050 39.592 38.487 0.092 0.000 1.136 498 N HN 0.119 nan 8.380 nan 0.000 0.517 499 V N 0.990 120.902 119.914 -0.002 0.000 2.261 499 V HA -0.226 3.896 4.120 0.003 0.000 0.246 499 V C 2.228 178.299 176.094 -0.040 0.000 1.047 499 V CA 1.595 63.874 62.300 -0.034 0.000 1.015 499 V CB -0.249 31.563 31.823 -0.019 0.000 0.642 499 V HN 0.387 nan 8.190 nan 0.000 0.446 500 Q N -1.130 118.653 119.800 -0.028 0.000 2.224 500 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 500 Q C 1.989 177.850 176.000 -0.233 0.000 0.970 500 Q CA 1.501 57.245 55.803 -0.098 0.000 0.865 500 Q CB -0.428 28.280 28.738 -0.050 0.000 0.922 500 Q HN 0.706 nan 8.270 nan 0.000 0.445 501 F N 1.198 120.960 119.950 -0.314 0.000 2.219 501 F HA -0.055 4.474 4.527 0.003 0.000 0.294 501 F C 2.055 177.708 175.800 -0.244 0.000 1.086 501 F CA 1.254 59.009 58.000 -0.408 0.000 1.330 501 F CB -0.250 38.586 39.000 -0.274 0.000 1.047 501 F HN -0.077 nan 8.300 nan 0.000 0.495 502 T N 0.719 115.121 114.554 -0.252 0.000 2.803 502 T HA -0.161 4.191 4.350 0.003 0.000 0.269 502 T C 1.705 176.306 174.700 -0.165 0.000 1.052 502 T CA 1.562 63.523 62.100 -0.231 0.000 1.136 502 T CB -0.214 68.585 68.868 -0.114 0.000 0.864 502 T HN 0.252 nan 8.240 nan 0.000 0.467 503 E N 1.023 121.123 120.200 -0.166 0.000 2.047 503 E HA -0.020 4.332 4.350 0.003 0.000 0.191 503 E C 2.272 178.768 176.600 -0.173 0.000 0.987 503 E CA 0.759 57.092 56.400 -0.111 0.000 0.799 503 E CB -0.473 29.166 29.700 -0.101 0.000 0.752 503 E HN 0.523 nan 8.360 nan 0.000 0.449 504 I N 0.748 121.127 120.570 -0.319 0.000 2.163 504 I HA -0.333 3.839 4.170 0.003 0.000 0.243 504 I C 2.542 178.479 176.117 -0.300 0.000 1.085 504 I CA 0.982 62.096 61.300 -0.310 0.000 1.347 504 I CB -0.462 37.295 38.000 -0.406 0.000 1.044 504 I HN 0.109 nan 8.210 nan 0.000 0.408 505 C N 0.859 119.893 119.300 -0.443 0.000 2.413 505 C HA -0.158 4.303 4.460 0.003 0.000 0.276 505 C C 2.756 177.743 174.990 -0.005 0.000 1.236 505 C CA 0.629 59.468 59.018 -0.299 0.000 1.735 505 C CB -0.880 26.591 27.740 -0.448 0.000 2.031 505 C HN 0.438 nan 8.230 nan 0.000 0.474 506 I N 0.215 120.826 120.570 0.068 0.000 2.226 506 I HA -0.266 3.906 4.170 0.003 0.000 0.245 506 I C 2.702 178.822 176.117 0.006 0.000 1.100 506 I CA 1.534 62.889 61.300 0.092 0.000 1.374 506 I CB -0.615 37.435 38.000 0.085 0.000 1.057 506 I HN 0.425 nan 8.210 nan 0.000 0.413 507 Q N 0.260 120.039 119.800 -0.034 0.000 2.170 507 Q HA -0.206 4.136 4.340 0.003 0.000 0.203 507 Q C 1.692 177.664 176.000 -0.047 0.000 0.976 507 Q CA 1.144 56.923 55.803 -0.039 0.000 0.858 507 Q CB 0.166 28.875 28.738 -0.048 0.000 0.907 507 Q HN 0.418 nan 8.270 nan 0.000 0.433 508 Q N -1.476 118.282 119.800 -0.070 0.000 2.365 508 Q HA 0.138 4.479 4.340 0.003 0.000 0.203 508 Q C 0.836 176.803 176.000 -0.056 0.000 0.929 508 Q CA 0.802 56.553 55.803 -0.088 0.000 0.948 508 Q CB 1.027 29.669 28.738 -0.159 0.000 1.043 508 Q HN 0.506 nan 8.270 nan 0.000 0.505 509 G N 0.282 109.071 108.800 -0.019 0.000 2.176 509 G HA2 -0.243 3.718 3.960 0.003 0.000 0.232 509 G HA3 -0.243 3.718 3.960 0.003 0.000 0.232 509 G C -0.311 174.612 174.900 0.038 0.000 0.986 509 G CA -0.089 45.004 45.100 -0.012 0.000 0.643 509 G HN 0.369 nan 8.290 nan 0.000 0.522 510 W N 2.206 123.437 121.300 -0.116 0.000 2.257 510 W HA 0.487 5.149 4.660 0.003 0.000 0.337 510 W C 0.771 177.255 176.519 -0.058 0.000 1.321 510 W CA -0.106 57.182 57.345 -0.095 0.000 1.267 510 W CB 0.531 29.930 29.460 -0.102 0.000 1.187 510 W HN 0.168 nan 8.180 nan 0.000 0.565 511 K N 6.053 126.098 120.400 -0.592 0.000 2.222 511 K HA 0.487 4.809 4.320 0.003 0.000 0.243 511 K C -0.006 175.919 176.600 -1.125 0.000 1.160 511 K CA -0.315 55.601 56.287 -0.618 0.000 1.090 511 K CB -0.524 31.774 32.500 -0.336 0.000 1.694 511 K HN 0.481 nan 8.250 nan 0.000 0.361 512 A N 3.870 125.903 122.820 -1.311 0.000 2.548 512 A HA 0.129 4.451 4.320 0.003 0.000 0.247 512 A C -1.685 175.491 177.584 -0.680 0.000 1.067 512 A CA -0.955 50.233 52.037 -1.415 0.000 0.757 512 A CB 0.050 18.689 19.000 -0.603 0.000 0.996 512 A HN 0.624 nan 8.150 nan 0.000 0.504 513 P HA 0.068 nan 4.420 nan 0.000 0.242 513 P C 0.511 177.670 177.300 -0.235 0.000 1.197 513 P CA -0.007 62.965 63.100 -0.212 0.000 0.765 513 P CB 0.097 31.779 31.700 -0.030 0.000 0.936 514 R N -1.110 119.118 120.500 -0.453 0.000 3.516 514 R HA -0.153 4.188 4.340 0.003 0.000 0.271 514 R C 0.632 176.732 176.300 -0.333 0.000 1.098 514 R CA 0.714 56.299 56.100 -0.858 0.000 0.732 514 R CB -1.923 28.017 30.300 -0.599 0.000 1.152 514 R HN 0.341 nan 8.270 nan 0.000 0.455 515 G N -1.410 107.407 108.800 0.029 0.000 2.671 515 G HA2 0.397 4.358 3.960 0.003 0.000 0.275 515 G HA3 0.397 4.358 3.960 0.003 0.000 0.275 515 G C 0.237 175.268 174.900 0.218 0.000 1.368 515 G CA -0.131 45.041 45.100 0.121 0.000 1.044 515 G HN 0.225 nan 8.290 nan 0.000 0.543 516 R N -1.471 119.087 120.500 0.097 0.000 2.055 516 R HA 0.146 4.487 4.340 0.003 0.000 0.221 516 R C 0.461 176.586 176.300 -0.291 0.000 1.154 516 R CA 0.582 56.624 56.100 -0.097 0.000 0.975 516 R CB -0.153 30.042 30.300 -0.175 0.000 0.869 516 R HN 0.367 nan 8.270 nan 0.000 0.437 517 F N 2.079 121.990 119.950 -0.065 0.000 2.611 517 F HA 0.244 4.773 4.527 0.003 0.000 0.321 517 F C -0.796 174.850 175.800 -0.258 0.000 1.208 517 F CA -0.753 56.909 58.000 -0.563 0.000 1.249 517 F CB 0.515 39.020 39.000 -0.826 0.000 1.514 517 F HN -0.183 nan 8.300 nan 0.000 0.561 518 D N 1.487 122.013 120.400 0.210 0.000 2.313 518 D HA 0.159 4.801 4.640 0.003 0.000 0.239 518 D C 0.113 176.704 176.300 0.485 0.000 1.142 518 D CA -0.042 54.192 54.000 0.390 0.000 0.847 518 D CB 2.014 43.126 40.800 0.519 0.000 1.082 518 D HN -0.028 nan 8.370 nan 0.000 0.480 519 V N 3.852 124.032 119.914 0.444 0.000 2.485 519 V HA -0.017 4.105 4.120 0.003 0.000 0.287 519 V C 1.069 177.226 176.094 0.104 0.000 1.022 519 V CA -0.221 62.236 62.300 0.261 0.000 1.067 519 V CB -0.030 31.893 31.823 0.167 0.000 0.967 519 V HN 0.345 nan 8.190 nan 0.000 0.479 520 L N 8.381 129.559 121.223 -0.076 0.000 2.473 520 L HA 0.311 4.653 4.340 0.003 0.000 0.268 520 L C -1.664 174.989 176.870 -0.362 0.000 1.215 520 L CA -1.198 53.411 54.840 -0.385 0.000 0.823 520 L CB 0.517 42.450 42.059 -0.209 0.000 1.099 520 L HN 0.483 nan 8.230 nan 0.000 0.483 521 P HA 0.233 nan 4.420 nan 0.000 0.282 521 P C -1.083 176.137 177.300 -0.134 0.000 1.259 521 P CA -0.588 62.300 63.100 -0.352 0.000 0.826 521 P CB 1.049 32.406 31.700 -0.572 0.000 1.064 522 L N 1.616 122.846 121.223 0.010 0.000 2.349 522 L HA 0.236 4.578 4.340 0.003 0.000 0.275 522 L C 0.556 177.486 176.870 0.101 0.000 1.115 522 L CA -0.585 54.314 54.840 0.097 0.000 0.820 522 L CB 0.334 42.493 42.059 0.168 0.000 1.135 522 L HN 0.252 nan 8.230 nan 0.000 0.445 523 L N 5.585 126.886 121.223 0.130 0.000 2.337 523 L HA 0.446 4.788 4.340 0.003 0.000 0.269 523 L C -0.717 176.124 176.870 -0.050 0.000 1.018 523 L CA 0.057 54.894 54.840 -0.004 0.000 0.876 523 L CB 0.623 42.718 42.059 0.059 0.000 1.236 523 L HN 0.373 nan 8.230 nan 0.000 0.436 524 L N 3.999 125.195 121.223 -0.045 0.000 2.295 524 L HA 0.538 4.880 4.340 0.003 0.000 0.285 524 L C -0.118 176.656 176.870 -0.159 0.000 1.035 524 L CA -0.432 54.375 54.840 -0.056 0.000 0.806 524 L CB 1.574 43.617 42.059 -0.026 0.000 1.214 524 L HN 0.561 nan 8.230 nan 0.000 0.426 525 Q N 2.904 122.630 119.800 -0.122 0.000 2.333 525 Q HA 0.706 5.048 4.340 0.003 0.000 0.268 525 Q C -1.432 174.466 176.000 -0.169 0.000 1.007 525 Q CA -0.578 55.136 55.803 -0.148 0.000 0.810 525 Q CB 2.142 30.898 28.738 0.029 0.000 1.264 525 Q HN 0.790 nan 8.270 nan 0.000 0.452 526 A N 4.111 126.768 122.820 -0.272 0.000 2.365 526 A HA 0.443 4.764 4.320 0.003 0.000 0.318 526 A C -0.020 177.101 177.584 -0.771 0.000 1.091 526 A CA -0.538 51.107 52.037 -0.653 0.000 0.763 526 A CB 0.964 19.840 19.000 -0.208 0.000 1.248 526 A HN 1.008 nan 8.150 nan 0.000 0.442 527 N N 0.516 118.326 118.700 -1.483 0.000 2.716 527 N HA -0.242 4.500 4.740 0.003 0.000 0.250 527 N C 1.129 176.605 175.510 -0.057 0.000 1.033 527 N CA 2.086 54.799 53.050 -0.561 0.000 0.727 527 N CB -0.802 37.555 38.487 -0.216 0.000 0.950 527 N HN 2.087 nan 8.380 nan 0.000 0.541 528 G N -1.269 107.418 108.800 -0.188 0.000 2.228 528 G HA2 -0.377 3.585 3.960 0.003 0.000 0.270 528 G HA3 -0.377 3.585 3.960 0.003 0.000 0.270 528 G C 0.439 175.307 174.900 -0.052 0.000 0.976 528 G CA 0.737 45.633 45.100 -0.340 0.000 0.636 528 G HN 0.585 nan 8.290 nan 0.000 0.542 529 N N 1.331 120.066 118.700 0.058 0.000 2.354 529 N HA 0.293 5.034 4.740 0.003 0.000 0.246 529 N C 0.044 175.546 175.510 -0.013 0.000 1.285 529 N CA -0.088 53.037 53.050 0.124 0.000 0.925 529 N CB 0.175 38.732 38.487 0.117 0.000 1.174 529 N HN 0.228 nan 8.380 nan 0.000 0.478 530 D N 0.961 121.364 120.400 0.004 0.000 2.449 530 D HA 0.090 4.732 4.640 0.003 0.000 0.236 530 D C -1.823 174.278 176.300 -0.331 0.000 1.149 530 D CA -0.260 53.632 54.000 -0.180 0.000 0.878 530 D CB 0.084 40.861 40.800 -0.038 0.000 1.198 530 D HN 0.299 nan 8.370 nan 0.000 0.446 531 P HA 0.160 nan 4.420 nan 0.000 0.274 531 P C -0.862 176.182 177.300 -0.426 0.000 1.237 531 P CA -0.353 62.347 63.100 -0.667 0.000 0.793 531 P CB 1.037 31.887 31.700 -1.417 0.000 0.977 532 E N 0.560 120.587 120.200 -0.288 0.000 2.288 532 E HA 0.454 4.806 4.350 0.003 0.000 0.268 532 E C -0.586 175.796 176.600 -0.363 0.000 0.885 532 E CA -0.997 55.219 56.400 -0.306 0.000 0.767 532 E CB 1.736 31.283 29.700 -0.256 0.000 1.220 532 E HN 0.353 nan 8.360 nan 0.000 0.427 533 L N 2.429 123.345 121.223 -0.513 0.000 2.326 533 L HA 0.454 4.796 4.340 0.003 0.000 0.278 533 L C -0.815 175.594 176.870 -0.769 0.000 1.092 533 L CA -0.134 54.443 54.840 -0.439 0.000 0.810 533 L CB 0.199 42.078 42.059 -0.300 0.000 1.153 533 L HN 0.432 nan 8.230 nan 0.000 0.439 534 F N 0.668 120.444 119.950 -0.291 0.000 2.591 534 F HA 0.337 4.865 4.527 0.003 0.000 0.309 534 F C -0.170 175.484 175.800 -0.243 0.000 1.098 534 F CA -0.764 56.968 58.000 -0.446 0.000 0.937 534 F CB 2.004 40.546 39.000 -0.763 0.000 1.250 534 F HN 0.286 nan 8.300 nan 0.000 0.447 535 Q N 2.793 122.583 119.800 -0.016 0.000 2.368 535 Q HA 0.502 4.844 4.340 0.003 0.000 0.256 535 Q C -0.516 175.645 176.000 0.268 0.000 0.980 535 Q CA -0.176 55.693 55.803 0.110 0.000 0.887 535 Q CB 0.959 29.766 28.738 0.116 0.000 1.221 535 Q HN 0.474 nan 8.270 nan 0.000 0.458 536 I N 5.613 126.351 120.570 0.279 0.000 2.710 536 I HA 0.040 4.211 4.170 0.003 0.000 0.286 536 I C -1.826 174.414 176.117 0.205 0.000 1.181 536 I CA -1.619 59.852 61.300 0.286 0.000 1.430 536 I CB 0.488 38.558 38.000 0.117 0.000 1.367 536 I HN 0.428 nan 8.210 nan 0.000 0.577 537 P HA 0.038 nan 4.420 nan 0.000 0.261 537 P C -1.988 175.367 177.300 0.092 0.000 1.203 537 P CA -0.761 62.421 63.100 0.136 0.000 0.767 537 P CB 0.207 31.970 31.700 0.105 0.000 0.785 538 P HA -0.272 nan 4.420 nan 0.000 0.217 538 P C 1.439 178.774 177.300 0.059 0.000 1.158 538 P CA 1.535 64.684 63.100 0.081 0.000 0.887 538 P CB -0.238 31.512 31.700 0.084 0.000 0.792 539 E N -0.167 120.064 120.200 0.051 0.000 2.331 539 E HA -0.164 4.188 4.350 0.003 0.000 0.199 539 E C 1.679 178.295 176.600 0.027 0.000 1.008 539 E CA 1.096 57.517 56.400 0.035 0.000 0.843 539 E CB -1.064 28.655 29.700 0.031 0.000 0.761 539 E HN 0.338 nan 8.360 nan 0.000 0.507 540 L N 0.839 122.080 121.223 0.029 0.000 2.477 540 L HA 0.122 4.464 4.340 0.003 0.000 0.220 540 L C 0.632 177.514 176.870 0.020 0.000 1.106 540 L CA -0.038 54.812 54.840 0.016 0.000 0.851 540 L CB 0.657 42.718 42.059 0.002 0.000 0.994 540 L HN -0.104 nan 8.230 nan 0.000 0.462 541 V N 2.260 122.193 119.914 0.031 0.000 2.320 541 V HA 0.128 4.250 4.120 0.003 0.000 0.265 541 V C 0.012 176.134 176.094 0.048 0.000 1.048 541 V CA -0.474 61.846 62.300 0.033 0.000 0.865 541 V CB 1.214 33.058 31.823 0.036 0.000 1.043 541 V HN 0.044 nan 8.190 nan 0.000 0.474 542 L N 6.313 127.565 121.223 0.047 0.000 2.360 542 L HA 0.453 4.794 4.340 0.003 0.000 0.276 542 L C 0.180 177.081 176.870 0.051 0.000 1.121 542 L CA 0.742 55.601 54.840 0.031 0.000 0.845 542 L CB 0.386 42.452 42.059 0.012 0.000 1.143 542 L HN 0.660 nan 8.230 nan 0.000 0.452 543 E N 3.355 123.567 120.200 0.021 0.000 2.359 543 E HA 0.649 5.001 4.350 0.003 0.000 0.266 543 E C -1.490 175.058 176.600 -0.086 0.000 0.920 543 E CA -1.069 55.350 56.400 0.031 0.000 0.788 543 E CB 2.539 32.299 29.700 0.101 0.000 1.279 543 E HN 0.344 nan 8.360 nan 0.000 0.438 544 V N 2.787 122.635 119.914 -0.110 0.000 2.482 544 V HA 0.292 4.414 4.120 0.003 0.000 0.295 544 V C -2.388 173.681 176.094 -0.042 0.000 1.026 544 V CA -1.812 60.375 62.300 -0.188 0.000 0.856 544 V CB 1.673 33.170 31.823 -0.543 0.000 1.001 544 V HN 0.540 nan 8.190 nan 0.000 0.424 545 P HA 0.223 nan 4.420 nan 0.000 0.271 545 P C -0.649 176.680 177.300 0.048 0.000 1.226 545 P CA -0.120 62.979 63.100 -0.002 0.000 0.765 545 P CB 0.934 32.631 31.700 -0.005 0.000 0.835 546 I N 5.281 125.914 120.570 0.104 0.000 2.379 546 I HA 0.225 4.397 4.170 0.003 0.000 0.290 546 I C 1.307 177.515 176.117 0.151 0.000 1.063 546 I CA 0.023 61.411 61.300 0.147 0.000 1.351 546 I CB -0.344 37.815 38.000 0.264 0.000 1.410 546 I HN 0.444 nan 8.210 nan 0.000 0.505 547 R N 5.449 125.972 120.500 0.038 0.000 2.836 547 R HA 0.498 4.840 4.340 0.003 0.000 0.269 547 R C -1.133 175.056 176.300 -0.184 0.000 1.010 547 R CA -0.721 55.400 56.100 0.034 0.000 0.930 547 R CB 2.068 32.440 30.300 0.119 0.000 1.218 547 R HN 0.529 nan 8.270 nan 0.000 0.473 548 H N 1.952 120.782 119.070 -0.400 0.000 2.479 548 H HA 0.335 4.893 4.556 0.003 0.000 0.335 548 H C -1.734 173.189 175.328 -0.675 0.000 1.142 548 H CA -2.053 53.603 56.048 -0.654 0.000 1.234 548 H CB 2.339 31.641 29.762 -0.768 0.000 1.503 548 H HN 0.377 nan 8.280 nan 0.000 0.510 549 P HA 0.027 nan 4.420 nan 0.000 0.245 549 P C 0.392 177.496 177.300 -0.327 0.000 1.212 549 P CA 0.616 63.112 63.100 -1.007 0.000 0.774 549 P CB 0.877 31.747 31.700 -1.384 0.000 0.999 550 K N -0.727 119.662 120.400 -0.019 0.000 2.494 550 K HA 0.206 4.527 4.320 0.003 0.000 0.201 550 K C 0.836 177.517 176.600 0.135 0.000 1.338 550 K CA 0.272 56.569 56.287 0.017 0.000 0.935 550 K CB 0.004 32.503 32.500 -0.001 0.000 1.514 550 K HN 0.178 nan 8.250 nan 0.000 0.490 551 F N 4.051 123.771 119.950 -0.382 0.000 2.462 551 F HA 0.117 4.646 4.527 0.003 0.000 0.354 551 F C 1.376 176.857 175.800 -0.532 0.000 1.192 551 F CA -0.596 57.025 58.000 -0.632 0.000 1.173 551 F CB 0.378 38.551 39.000 -1.379 0.000 1.402 551 F HN 0.098 nan 8.300 nan 0.000 0.595 552 D N 4.635 125.028 120.400 -0.012 0.000 2.265 552 D HA -0.181 4.461 4.640 0.003 0.000 0.208 552 D C 1.752 178.103 176.300 0.086 0.000 0.977 552 D CA 1.112 55.141 54.000 0.048 0.000 0.871 552 D CB 0.104 40.971 40.800 0.110 0.000 0.925 552 D HN 0.744 nan 8.370 nan 0.000 0.485 553 W N -0.409 120.992 121.300 0.168 0.000 2.678 553 W HA -0.041 4.620 4.660 0.003 0.000 0.256 553 W C 1.676 178.282 176.519 0.145 0.000 1.280 553 W CA -0.458 56.954 57.345 0.112 0.000 1.345 553 W CB -1.539 27.945 29.460 0.040 0.000 1.118 553 W HN -0.134 nan 8.180 nan 0.000 0.629 554 F N 2.773 122.414 119.950 -0.515 0.000 2.126 554 F HA -0.207 4.321 4.527 0.003 0.000 0.299 554 F C 2.538 178.313 175.800 -0.042 0.000 1.096 554 F CA 2.632 60.404 58.000 -0.380 0.000 1.255 554 F CB -0.176 38.554 39.000 -0.451 0.000 0.997 554 F HN -0.279 nan 8.300 nan 0.000 0.479 555 K N 0.183 120.735 120.400 0.253 0.000 2.052 555 K HA -0.305 4.016 4.320 0.003 0.000 0.215 555 K C 1.467 178.156 176.600 0.148 0.000 1.053 555 K CA 2.402 58.810 56.287 0.203 0.000 0.934 555 K CB -0.669 31.915 32.500 0.139 0.000 0.717 555 K HN 0.325 nan 8.250 nan 0.000 0.450 556 D N 0.677 121.160 120.400 0.139 0.000 2.389 556 D HA -0.121 4.521 4.640 0.003 0.000 0.221 556 D C 1.396 177.747 176.300 0.084 0.000 0.974 556 D CA 0.569 54.638 54.000 0.115 0.000 0.923 556 D CB -0.044 40.839 40.800 0.137 0.000 0.892 556 D HN 0.155 nan 8.370 nan 0.000 0.518 557 L N -0.662 120.584 121.223 0.038 0.000 2.362 557 L HA 0.022 4.363 4.340 0.003 0.000 0.219 557 L C 1.683 178.579 176.870 0.044 0.000 1.134 557 L CA 0.592 55.417 54.840 -0.025 0.000 0.807 557 L CB -0.410 41.492 42.059 -0.261 0.000 0.927 557 L HN 0.226 nan 8.230 nan 0.000 0.447 558 G N 0.697 109.541 108.800 0.073 0.000 2.176 558 G HA2 -0.280 3.682 3.960 0.003 0.000 0.252 558 G HA3 -0.280 3.682 3.960 0.003 0.000 0.252 558 G C 0.072 175.009 174.900 0.061 0.000 1.024 558 G CA -0.170 44.987 45.100 0.094 0.000 0.755 558 G HN 0.236 nan 8.290 nan 0.000 0.507 559 L N -0.010 121.228 121.223 0.025 0.000 2.305 559 L HA 0.676 5.018 4.340 0.003 0.000 0.281 559 L C 0.573 177.356 176.870 -0.145 0.000 1.085 559 L CA -0.317 54.486 54.840 -0.061 0.000 0.813 559 L CB 1.499 43.572 42.059 0.023 0.000 1.157 559 L HN 0.193 nan 8.230 nan 0.000 0.436 560 K N 3.424 123.568 120.400 -0.427 0.000 2.536 560 K HA 0.424 4.746 4.320 0.003 0.000 0.269 560 K C -2.257 174.423 176.600 0.134 0.000 0.965 560 K CA -0.625 55.516 56.287 -0.243 0.000 0.860 560 K CB 2.939 35.143 32.500 -0.494 0.000 1.423 560 K HN 0.612 nan 8.250 nan 0.000 0.438 561 W N 3.867 125.212 121.300 0.074 0.000 3.137 561 W HA 0.275 4.937 4.660 0.003 0.000 0.324 561 W C -1.307 175.311 176.519 0.164 0.000 1.253 561 W CA -0.691 56.766 57.345 0.186 0.000 1.183 561 W CB 1.213 30.654 29.460 -0.031 0.000 1.424 561 W HN 0.577 nan 8.180 nan 0.000 0.566 562 Y N 0.362 120.600 120.300 -0.103 0.000 2.304 562 Y HA 0.568 5.120 4.550 0.003 0.000 0.327 562 Y C 0.980 177.094 175.900 0.356 0.000 1.209 562 Y CA 0.048 58.157 58.100 0.013 0.000 1.299 562 Y CB 0.437 38.772 38.460 -0.207 0.000 1.249 562 Y HN 0.426 nan 8.280 nan 0.000 0.519 563 G N 1.795 110.810 108.800 0.359 0.000 2.777 563 G HA2 0.054 4.016 3.960 0.003 0.000 0.211 563 G HA3 0.054 4.016 3.960 0.003 0.000 0.211 563 G C -0.410 174.805 174.900 0.525 0.000 1.149 563 G CA -0.048 45.330 45.100 0.463 0.000 0.785 563 G HN 0.560 nan 8.290 nan 0.000 0.536 564 L N 2.484 123.976 121.223 0.448 0.000 2.295 564 L HA 0.481 4.823 4.340 0.003 0.000 0.281 564 L C -2.340 174.651 176.870 0.201 0.000 1.018 564 L CA -2.477 52.522 54.840 0.264 0.000 0.841 564 L CB 1.878 44.035 42.059 0.163 0.000 1.218 564 L HN -0.193 nan 8.230 nan 0.000 0.424 565 P HA 0.328 nan 4.420 nan 0.000 0.287 565 P C -1.336 175.864 177.300 -0.167 0.000 1.281 565 P CA -0.370 62.577 63.100 -0.254 0.000 0.781 565 P CB 1.594 32.753 31.700 -0.902 0.000 0.903 566 A N 4.167 126.888 122.820 -0.167 0.000 2.745 566 A HA 0.349 4.671 4.320 0.003 0.000 0.301 566 A C -0.368 176.974 177.584 -0.403 0.000 1.188 566 A CA -0.599 51.275 52.037 -0.272 0.000 0.746 566 A CB 0.502 19.360 19.000 -0.236 0.000 1.207 566 A HN 0.287 nan 8.150 nan 0.000 0.432 567 V N 2.741 122.274 119.914 -0.636 0.000 2.485 567 V HA 0.180 4.302 4.120 0.003 0.000 0.287 567 V C 1.284 176.920 176.094 -0.763 0.000 1.022 567 V CA 1.389 63.260 62.300 -0.715 0.000 1.067 567 V CB 0.820 32.112 31.823 -0.885 0.000 0.967 567 V HN 1.071 nan 8.190 nan 0.000 0.479 568 S N 1.987 117.446 115.700 -0.403 0.000 2.730 568 S HA 0.073 4.545 4.470 0.003 0.000 0.244 568 S C 0.759 175.285 174.600 -0.124 0.000 1.022 568 S CA 0.026 58.076 58.200 -0.251 0.000 1.014 568 S CB -0.398 62.695 63.200 -0.179 0.000 0.963 568 S HN 0.915 nan 8.310 nan 0.000 0.540 569 N N 0.358 118.985 118.700 -0.122 0.000 2.187 569 N HA 0.298 5.040 4.740 0.003 0.000 0.212 569 N C 0.271 175.789 175.510 0.014 0.000 1.152 569 N CA -0.499 52.518 53.050 -0.055 0.000 0.872 569 N CB 0.156 38.598 38.487 -0.074 0.000 1.025 569 N HN 0.273 nan 8.380 nan 0.000 0.514 570 M N 1.086 120.719 119.600 0.056 0.000 2.369 570 M HA 0.371 4.853 4.480 0.003 0.000 0.291 570 M C -0.623 175.805 176.300 0.212 0.000 1.178 570 M CA -0.771 54.624 55.300 0.158 0.000 0.996 570 M CB 1.942 34.681 32.600 0.231 0.000 1.472 570 M HN 0.092 nan 8.290 nan 0.000 0.496 571 L N 1.921 123.274 121.223 0.216 0.000 2.341 571 L HA 0.550 4.892 4.340 0.003 0.000 0.278 571 L C -1.599 175.379 176.870 0.180 0.000 1.005 571 L CA -0.964 53.987 54.840 0.184 0.000 0.818 571 L CB 1.580 43.694 42.059 0.092 0.000 1.259 571 L HN 0.538 nan 8.230 nan 0.000 0.418 572 L N 4.703 126.018 121.223 0.154 0.000 2.282 572 L HA 0.483 4.825 4.340 0.003 0.000 0.288 572 L C -0.603 176.282 176.870 0.024 0.000 1.033 572 L CA 0.245 55.035 54.840 -0.084 0.000 0.807 572 L CB 1.424 43.401 42.059 -0.136 0.000 1.209 572 L HN 0.701 nan 8.230 nan 0.000 0.423 573 E N 5.747 125.883 120.200 -0.107 0.000 2.165 573 E HA 0.548 4.900 4.350 0.003 0.000 0.266 573 E C -1.528 174.986 176.600 -0.142 0.000 0.889 573 E CA -0.496 55.876 56.400 -0.046 0.000 0.756 573 E CB 1.110 30.796 29.700 -0.022 0.000 1.131 573 E HN 0.699 nan 8.360 nan 0.000 0.411 574 I N 3.284 123.779 120.570 -0.125 0.000 2.512 574 I HA 0.314 4.486 4.170 0.003 0.000 0.287 574 I C 0.493 176.396 176.117 -0.357 0.000 1.069 574 I CA -0.796 60.265 61.300 -0.398 0.000 1.056 574 I CB 2.052 39.790 38.000 -0.437 0.000 1.229 574 I HN 0.847 nan 8.210 nan 0.000 0.429 575 G N 4.286 112.846 108.800 -0.401 0.000 2.371 575 G HA2 -0.087 3.875 3.960 0.003 0.000 0.299 575 G HA3 -0.087 3.875 3.960 0.003 0.000 0.299 575 G C 1.073 176.076 174.900 0.172 0.000 1.014 575 G CA 0.802 45.936 45.100 0.056 0.000 1.097 575 G HN 1.567 nan 8.290 nan 0.000 0.512 576 G N -1.618 107.223 108.800 0.068 0.000 2.302 576 G HA2 -0.309 3.652 3.960 0.003 0.000 0.263 576 G HA3 -0.309 3.652 3.960 0.003 0.000 0.263 576 G C 0.659 175.576 174.900 0.029 0.000 0.995 576 G CA 0.764 45.913 45.100 0.082 0.000 0.622 576 G HN 1.387 nan 8.290 nan 0.000 0.538 577 L N 0.888 122.089 121.223 -0.037 0.000 2.349 577 L HA 0.466 4.807 4.340 0.003 0.000 0.275 577 L C 0.333 177.057 176.870 -0.244 0.000 1.115 577 L CA -0.198 54.509 54.840 -0.221 0.000 0.820 577 L CB 0.876 42.693 42.059 -0.405 0.000 1.135 577 L HN 0.215 nan 8.230 nan 0.000 0.445 578 E N 3.357 123.353 120.200 -0.339 0.000 2.129 578 E HA 0.322 4.674 4.350 0.003 0.000 0.268 578 E C -1.400 174.992 176.600 -0.348 0.000 0.900 578 E CA -0.387 55.882 56.400 -0.219 0.000 0.755 578 E CB 1.308 30.945 29.700 -0.104 0.000 1.117 578 E HN 0.285 nan 8.360 nan 0.000 0.410 579 F N 2.031 121.965 119.950 -0.027 0.000 2.309 579 F HA 0.086 4.614 4.527 0.003 0.000 0.366 579 F C 1.596 177.433 175.800 0.063 0.000 1.104 579 F CA -0.538 57.469 58.000 0.011 0.000 1.179 579 F CB 0.905 39.894 39.000 -0.018 0.000 1.437 579 F HN 0.407 nan 8.300 nan 0.000 0.528 580 S N 1.121 116.927 115.700 0.176 0.000 2.507 580 S HA 0.129 4.601 4.470 0.003 0.000 0.235 580 S C 0.852 175.566 174.600 0.191 0.000 0.988 580 S CA 0.379 58.666 58.200 0.146 0.000 0.944 580 S CB -0.048 63.206 63.200 0.090 0.000 0.762 580 S HN 0.486 nan 8.310 nan 0.000 0.526 581 A N 0.865 123.853 122.820 0.280 0.000 2.409 581 A HA 0.587 4.909 4.320 0.003 0.000 0.300 581 A C -0.114 177.719 177.584 0.414 0.000 1.273 581 A CA -0.617 51.616 52.037 0.328 0.000 0.774 581 A CB 0.275 19.475 19.000 0.333 0.000 1.144 581 A HN 0.994 nan 8.150 nan 0.000 0.472 582 C N 0.862 120.354 119.300 0.319 0.000 3.327 582 C HA 0.472 4.934 4.460 0.003 0.000 0.192 582 C C -2.683 172.464 174.990 0.262 0.000 1.603 582 C CA -1.850 57.332 59.018 0.274 0.000 1.222 582 C CB -0.260 27.659 27.740 0.298 0.000 1.981 582 C HN 0.576 nan 8.230 nan 0.000 0.563 583 P HA 0.259 nan 4.420 nan 0.000 0.264 583 P C -0.607 176.744 177.300 0.086 0.000 1.183 583 P CA 1.085 64.164 63.100 -0.034 0.000 0.763 583 P CB 0.401 32.060 31.700 -0.068 0.000 0.807 584 F N -0.064 119.856 119.950 -0.050 0.000 2.599 584 F HA 0.766 5.295 4.527 0.003 0.000 0.311 584 F C -0.734 175.004 175.800 -0.102 0.000 1.076 584 F CA -1.262 56.717 58.000 -0.034 0.000 0.937 584 F CB 1.516 40.368 39.000 -0.246 0.000 1.282 584 F HN 0.389 nan 8.300 nan 0.000 0.460 585 S N 0.201 116.027 115.700 0.210 0.000 2.588 585 S HA 0.976 5.448 4.470 0.003 0.000 0.275 585 S C -0.699 173.872 174.600 -0.048 0.000 1.130 585 S CA -0.196 58.041 58.200 0.061 0.000 0.855 585 S CB 1.558 64.854 63.200 0.160 0.000 1.116 585 S HN 1.508 nan 8.310 nan 0.000 0.472 586 G N -0.131 108.591 108.800 -0.130 0.000 3.265 586 G HA2 0.737 4.699 3.960 0.003 0.000 0.171 586 G HA3 0.737 4.699 3.960 0.003 0.000 0.171 586 G C -1.691 173.194 174.900 -0.025 0.000 1.110 586 G CA -0.342 44.605 45.100 -0.255 0.000 0.855 586 G HN 1.143 nan 8.290 nan 0.000 0.658 587 W N -1.484 119.793 121.300 -0.038 0.000 3.083 587 W HA 0.809 5.470 4.660 0.003 0.000 0.333 587 W C -1.742 174.751 176.519 -0.043 0.000 1.217 587 W CA -2.144 55.190 57.345 -0.020 0.000 1.170 587 W CB 0.457 29.955 29.460 0.063 0.000 1.437 587 W HN 0.408 nan 8.180 nan 0.000 0.557 588 Y N 2.713 123.194 120.300 0.302 0.000 2.397 588 Y HA 0.267 4.818 4.550 0.003 0.000 0.335 588 Y C 0.808 176.752 175.900 0.073 0.000 1.213 588 Y CA -0.576 57.578 58.100 0.091 0.000 1.391 588 Y CB 1.063 39.486 38.460 -0.063 0.000 1.293 588 Y HN 0.464 nan 8.280 nan 0.000 0.557 589 M N 2.412 122.143 119.600 0.218 0.000 2.238 589 M HA 0.377 4.859 4.480 0.003 0.000 0.350 589 M C 1.166 177.436 176.300 -0.050 0.000 1.138 589 M CA -0.049 55.305 55.300 0.090 0.000 1.040 589 M CB 1.312 33.945 32.600 0.054 0.000 1.639 589 M HN 0.843 nan 8.290 nan 0.000 0.451 590 G N 1.652 110.382 108.800 -0.116 0.000 2.556 590 G HA2 -0.330 3.632 3.960 0.003 0.000 0.220 590 G HA3 -0.330 3.632 3.960 0.003 0.000 0.220 590 G C 1.160 175.876 174.900 -0.307 0.000 1.156 590 G CA 1.867 46.813 45.100 -0.257 0.000 0.766 590 G HN 0.893 nan 8.290 nan 0.000 0.583 591 T N -0.814 113.600 114.554 -0.234 0.000 2.881 591 T HA -0.057 4.295 4.350 0.003 0.000 0.270 591 T C 1.939 176.451 174.700 -0.314 0.000 1.068 591 T CA 1.663 63.583 62.100 -0.300 0.000 1.131 591 T CB -0.326 68.333 68.868 -0.348 0.000 0.871 591 T HN 0.543 nan 8.240 nan 0.000 0.479 592 E N 0.930 120.965 120.200 -0.275 0.000 2.085 592 E HA -0.085 4.266 4.350 0.003 0.000 0.194 592 E C 2.085 178.387 176.600 -0.497 0.000 0.994 592 E CA 1.542 57.788 56.400 -0.257 0.000 0.801 592 E CB -0.327 29.348 29.700 -0.042 0.000 0.743 592 E HN 0.625 nan 8.360 nan 0.000 0.453 593 I N 0.092 120.190 120.570 -0.785 0.000 2.364 593 I HA -0.041 4.131 4.170 0.003 0.000 0.241 593 I C 2.635 178.137 176.117 -1.025 0.000 1.082 593 I CA 0.874 61.419 61.300 -1.259 0.000 1.401 593 I CB -0.590 36.462 38.000 -1.581 0.000 1.126 593 I HN 0.084 nan 8.210 nan 0.000 0.429 594 G N 0.678 109.082 108.800 -0.661 0.000 2.422 594 G HA2 -0.131 3.831 3.960 0.003 0.000 0.218 594 G HA3 -0.131 3.831 3.960 0.003 0.000 0.218 594 G C 1.594 176.395 174.900 -0.166 0.000 1.146 594 G CA 1.061 45.980 45.100 -0.302 0.000 0.769 594 G HN 0.222 nan 8.290 nan 0.000 0.547 595 V N 0.184 119.958 119.914 -0.234 0.000 2.403 595 V HA 0.067 4.189 4.120 0.003 0.000 0.239 595 V C 2.802 178.809 176.094 -0.145 0.000 1.041 595 V CA 0.995 63.195 62.300 -0.167 0.000 1.051 595 V CB -0.292 31.406 31.823 -0.209 0.000 0.704 595 V HN 0.121 nan 8.190 nan 0.000 0.472 596 R N 0.612 120.995 120.500 -0.195 0.000 2.052 596 R HA -0.035 4.307 4.340 0.003 0.000 0.226 596 R C 1.959 178.196 176.300 -0.105 0.000 1.145 596 R CA 1.454 57.468 56.100 -0.143 0.000 0.952 596 R CB -1.093 29.114 30.300 -0.155 0.000 0.847 596 R HN 0.473 nan 8.270 nan 0.000 0.431 597 D N 0.075 120.329 120.400 -0.244 0.000 2.144 597 D HA -0.143 4.499 4.640 0.003 0.000 0.199 597 D C 1.954 178.270 176.300 0.027 0.000 0.984 597 D CA 1.283 55.141 54.000 -0.237 0.000 0.834 597 D CB -0.151 40.108 40.800 -0.901 0.000 0.955 597 D HN 0.379 nan 8.370 nan 0.000 0.465 598 Y N -0.674 119.528 120.300 -0.162 0.000 2.436 598 Y HA 0.025 4.576 4.550 0.003 0.000 0.288 598 Y C 2.155 178.093 175.900 0.063 0.000 1.112 598 Y CA 0.047 58.135 58.100 -0.020 0.000 1.220 598 Y CB 0.517 38.929 38.460 -0.079 0.000 1.073 598 Y HN -0.001 nan 8.280 nan 0.000 0.552 599 C N -0.591 118.807 119.300 0.165 0.000 3.070 599 C HA 0.171 4.633 4.460 0.003 0.000 0.280 599 C C 0.182 175.209 174.990 0.061 0.000 1.264 599 C CA -0.664 58.416 59.018 0.102 0.000 1.690 599 C CB -0.852 26.918 27.740 0.050 0.000 2.049 599 C HN 0.224 nan 8.230 nan 0.000 0.636 600 D N 1.566 122.000 120.400 0.058 0.000 2.458 600 D HA 0.040 4.682 4.640 0.003 0.000 0.243 600 D C 0.938 177.273 176.300 0.059 0.000 1.146 600 D CA 0.534 54.555 54.000 0.035 0.000 0.877 600 D CB 0.495 41.315 40.800 0.033 0.000 1.176 600 D HN 0.146 nan 8.370 nan 0.000 0.461 601 N N 0.232 118.954 118.700 0.037 0.000 2.061 601 N HA -0.154 4.588 4.740 0.003 0.000 0.193 601 N C 1.086 176.624 175.510 0.046 0.000 1.030 601 N CA 1.135 54.211 53.050 0.043 0.000 0.856 601 N CB 0.097 38.601 38.487 0.029 0.000 1.023 601 N HN 0.169 nan 8.380 nan 0.000 0.424 602 S N 0.165 115.888 115.700 0.039 0.000 2.660 602 S HA 0.145 4.617 4.470 0.003 0.000 0.223 602 S C 0.773 175.401 174.600 0.046 0.000 0.963 602 S CA 0.217 58.439 58.200 0.036 0.000 0.932 602 S CB 0.158 63.377 63.200 0.032 0.000 0.775 602 S HN 0.179 nan 8.310 nan 0.000 0.531 603 R N -0.302 120.243 120.500 0.076 0.000 2.647 603 R HA 0.363 4.704 4.340 0.003 0.000 0.124 603 R C 0.882 177.242 176.300 0.100 0.000 1.294 603 R CA -0.435 55.738 56.100 0.122 0.000 1.060 603 R CB -1.028 29.398 30.300 0.210 0.000 1.282 603 R HN 0.171 nan 8.270 nan 0.000 0.430 604 Y N 1.500 121.905 120.300 0.176 0.000 2.373 604 Y HA -0.069 4.482 4.550 0.003 0.000 0.293 604 Y C 0.603 176.573 175.900 0.116 0.000 1.129 604 Y CA 0.962 59.164 58.100 0.171 0.000 1.226 604 Y CB -0.276 38.353 38.460 0.280 0.000 1.000 604 Y HN 0.468 nan 8.280 nan 0.000 0.549 605 N N 0.867 119.712 118.700 0.241 0.000 2.650 605 N HA -0.229 4.512 4.740 0.003 0.000 0.272 605 N C 0.333 175.937 175.510 0.156 0.000 1.058 605 N CA 0.782 53.927 53.050 0.159 0.000 0.765 605 N CB -1.215 37.336 38.487 0.106 0.000 0.902 605 N HN 0.660 nan 8.380 nan 0.000 0.551 606 I N -2.332 118.337 120.570 0.165 0.000 3.793 606 I HA 0.078 4.250 4.170 0.003 0.000 0.315 606 I C 1.541 177.738 176.117 0.134 0.000 1.275 606 I CA -0.363 61.011 61.300 0.124 0.000 1.214 606 I CB -0.113 37.921 38.000 0.056 0.000 1.018 606 I HN 0.219 nan 8.210 nan 0.000 0.439 607 L N 1.307 122.623 121.223 0.156 0.000 2.013 607 L HA -0.218 4.124 4.340 0.003 0.000 0.212 607 L C 2.601 179.668 176.870 0.328 0.000 1.073 607 L CA 1.974 56.937 54.840 0.206 0.000 0.753 607 L CB -0.488 41.651 42.059 0.133 0.000 0.890 607 L HN 0.410 nan 8.230 nan 0.000 0.432 608 E N -0.154 120.225 120.200 0.297 0.000 2.001 608 E HA -0.308 4.044 4.350 0.003 0.000 0.195 608 E C 1.939 178.605 176.600 0.109 0.000 1.002 608 E CA 1.499 58.035 56.400 0.226 0.000 0.819 608 E CB -0.229 29.546 29.700 0.124 0.000 0.769 608 E HN 0.452 nan 8.360 nan 0.000 0.454 609 E N 1.006 121.251 120.200 0.074 0.000 2.113 609 E HA -0.273 4.078 4.350 0.003 0.000 0.210 609 E C 2.117 178.738 176.600 0.034 0.000 1.040 609 E CA 2.137 58.555 56.400 0.030 0.000 0.847 609 E CB -0.145 29.574 29.700 0.031 0.000 0.755 609 E HN 0.061 nan 8.360 nan 0.000 0.459 610 V N 0.988 120.956 119.914 0.090 0.000 2.392 610 V HA -0.280 3.841 4.120 0.003 0.000 0.249 610 V C 2.484 178.679 176.094 0.168 0.000 1.059 610 V CA 1.893 64.284 62.300 0.150 0.000 1.051 610 V CB -0.856 31.079 31.823 0.188 0.000 0.658 610 V HN 0.549 nan 8.190 nan 0.000 0.455 611 A N -0.348 122.581 122.820 0.183 0.000 1.930 611 A HA -0.191 4.131 4.320 0.003 0.000 0.217 611 A C 2.286 179.855 177.584 -0.025 0.000 1.175 611 A CA 1.711 53.853 52.037 0.177 0.000 0.627 611 A CB -0.350 18.865 19.000 0.359 0.000 0.815 611 A HN 0.550 nan 8.150 nan 0.000 0.443 612 K N -0.116 120.232 120.400 -0.086 0.000 1.985 612 K HA -0.120 4.201 4.320 0.003 0.000 0.210 612 K C 1.826 178.278 176.600 -0.247 0.000 1.047 612 K CA 1.358 57.546 56.287 -0.166 0.000 0.932 612 K CB -0.195 32.220 32.500 -0.142 0.000 0.716 612 K HN 0.141 nan 8.250 nan 0.000 0.439 613 K N 0.587 120.804 120.400 -0.305 0.000 2.286 613 K HA -0.110 4.211 4.320 0.003 0.000 0.203 613 K C 1.807 177.863 176.600 -0.907 0.000 1.045 613 K CA 1.354 57.255 56.287 -0.644 0.000 0.935 613 K CB -0.114 31.943 32.500 -0.737 0.000 0.737 613 K HN 0.317 nan 8.250 nan 0.000 0.460 614 M N -0.028 119.278 119.600 -0.490 0.000 2.509 614 M HA -0.028 4.454 4.480 0.003 0.000 0.250 614 M C -0.738 175.408 176.300 -0.257 0.000 1.132 614 M CA 0.172 55.265 55.300 -0.346 0.000 1.080 614 M CB 0.137 32.717 32.600 -0.033 0.000 1.408 614 M HN -0.043 nan 8.290 nan 0.000 0.484 615 D N 1.795 122.049 120.400 -0.244 0.000 2.705 615 D HA -0.132 4.510 4.640 0.003 0.000 0.240 615 D C -0.893 175.331 176.300 -0.126 0.000 1.137 615 D CA 0.636 54.522 54.000 -0.190 0.000 0.677 615 D CB -1.388 39.294 40.800 -0.197 0.000 1.049 615 D HN 0.294 nan 8.370 nan 0.000 0.427 616 L N -0.178 120.986 121.223 -0.099 0.000 2.416 616 L HA 0.381 4.722 4.340 0.003 0.000 0.262 616 L C 1.004 177.808 176.870 -0.109 0.000 1.093 616 L CA -0.766 54.050 54.840 -0.039 0.000 0.801 616 L CB 0.677 42.787 42.059 0.085 0.000 1.191 616 L HN -0.101 nan 8.230 nan 0.000 0.459 617 D N 1.437 121.802 120.400 -0.058 0.000 2.470 617 D HA 0.142 4.784 4.640 0.003 0.000 0.226 617 D C 0.564 176.732 176.300 -0.220 0.000 1.196 617 D CA 0.202 54.140 54.000 -0.103 0.000 0.979 617 D CB 0.444 41.229 40.800 -0.025 0.000 1.059 617 D HN 0.330 nan 8.370 nan 0.000 0.515 618 M N 2.066 121.370 119.600 -0.493 0.000 2.568 618 M HA 0.120 4.601 4.480 0.003 0.000 0.226 618 M C 1.345 177.364 176.300 -0.467 0.000 1.148 618 M CA 0.138 54.837 55.300 -1.002 0.000 1.007 618 M CB 0.279 32.123 32.600 -1.261 0.000 1.651 618 M HN 0.205 nan 8.290 nan 0.000 0.488 619 R N 0.462 120.833 120.500 -0.216 0.000 2.276 619 R HA 0.142 4.484 4.340 0.003 0.000 0.196 619 R C 0.045 176.345 176.300 -0.000 0.000 0.961 619 R CA 0.640 56.683 56.100 -0.095 0.000 1.024 619 R CB 0.303 30.558 30.300 -0.074 0.000 0.940 619 R HN 0.193 nan 8.270 nan 0.000 0.480 620 K N -0.177 120.260 120.400 0.061 0.000 2.581 620 K HA 0.072 4.394 4.320 0.003 0.000 0.249 620 K C 0.409 177.166 176.600 0.262 0.000 0.966 620 K CA -0.178 56.188 56.287 0.131 0.000 0.811 620 K CB 2.018 34.568 32.500 0.083 0.000 1.223 620 K HN -0.064 nan 8.250 nan 0.000 0.438 621 T N -1.738 112.968 114.554 0.254 0.000 2.849 621 T HA -0.163 4.189 4.350 0.003 0.000 0.270 621 T C 1.758 176.533 174.700 0.125 0.000 1.066 621 T CA 1.885 64.116 62.100 0.218 0.000 1.130 621 T CB 0.007 68.939 68.868 0.106 0.000 0.864 621 T HN 0.380 nan 8.240 nan 0.000 0.481 622 S N 1.361 117.129 115.700 0.112 0.000 2.507 622 S HA -0.075 4.397 4.470 0.003 0.000 0.235 622 S C 2.139 176.792 174.600 0.088 0.000 0.988 622 S CA 1.199 59.445 58.200 0.076 0.000 0.944 622 S CB -0.816 62.421 63.200 0.060 0.000 0.762 622 S HN 0.857 nan 8.310 nan 0.000 0.526 623 S N 0.978 116.765 115.700 0.145 0.000 2.496 623 S HA 0.214 4.685 4.470 0.003 0.000 0.224 623 S C 0.846 175.533 174.600 0.145 0.000 0.996 623 S CA 0.295 58.584 58.200 0.149 0.000 0.927 623 S CB -0.754 62.560 63.200 0.189 0.000 0.774 623 S HN 0.604 nan 8.310 nan 0.000 0.524 624 L N 1.118 122.408 121.223 0.112 0.000 3.548 624 L HA -0.148 4.193 4.340 0.003 0.000 0.443 624 L C 1.415 178.308 176.870 0.039 0.000 1.286 624 L CA 0.528 55.372 54.840 0.007 0.000 0.863 624 L CB -2.427 39.641 42.059 0.014 0.000 1.734 624 L HN 0.724 nan 8.230 nan 0.000 0.873 625 W N -0.242 121.075 121.300 0.029 0.000 2.436 625 W HA -0.058 4.603 4.660 0.002 0.000 0.284 625 W C 1.685 178.233 176.519 0.048 0.000 1.225 625 W CA 1.109 58.475 57.345 0.035 0.000 1.271 625 W CB -0.629 28.844 29.460 0.022 0.000 1.114 625 W HN 0.285 nan 8.180 nan 0.000 0.559 626 K N 1.151 121.074 120.400 -0.794 0.000 2.025 626 K HA -0.152 4.170 4.320 0.003 0.000 0.207 626 K C 1.513 177.964 176.600 -0.248 0.000 1.049 626 K CA 2.286 58.153 56.287 -0.701 0.000 0.933 626 K CB -0.385 31.562 32.500 -0.923 0.000 0.714 626 K HN 0.026 nan 8.250 nan 0.000 0.438 627 D N 0.671 120.954 120.400 -0.194 0.000 2.144 627 D HA -0.166 4.476 4.640 0.003 0.000 0.199 627 D C 2.009 178.311 176.300 0.003 0.000 0.984 627 D CA 1.092 55.044 54.000 -0.081 0.000 0.834 627 D CB 0.052 40.815 40.800 -0.062 0.000 0.955 627 D HN 0.187 nan 8.370 nan 0.000 0.465 628 Q N -0.258 119.571 119.800 0.048 0.000 2.083 628 Q HA -0.031 4.311 4.340 0.003 0.000 0.198 628 Q C 2.163 178.270 176.000 0.179 0.000 0.969 628 Q CA 1.187 57.064 55.803 0.123 0.000 0.838 628 Q CB -0.054 28.776 28.738 0.153 0.000 0.900 628 Q HN 0.299 nan 8.270 nan 0.000 0.436 629 A N 0.353 123.289 122.820 0.195 0.000 1.969 629 A HA -0.160 4.161 4.320 0.003 0.000 0.218 629 A C 1.933 179.643 177.584 0.210 0.000 1.169 629 A CA 0.917 53.109 52.037 0.259 0.000 0.635 629 A CB -0.537 18.628 19.000 0.276 0.000 0.810 629 A HN 0.408 nan 8.150 nan 0.000 0.445 630 L N -0.116 121.175 121.223 0.113 0.000 2.017 630 L HA -0.115 4.227 4.340 0.003 0.000 0.208 630 L C 2.396 179.308 176.870 0.070 0.000 1.073 630 L CA 1.864 56.743 54.840 0.066 0.000 0.745 630 L CB -0.441 41.613 42.059 -0.010 0.000 0.894 630 L HN 0.158 nan 8.230 nan 0.000 0.432 631 V N -0.294 119.668 119.914 0.080 0.000 2.343 631 V HA -0.223 3.899 4.120 0.003 0.000 0.247 631 V C 2.630 178.780 176.094 0.094 0.000 1.051 631 V CA 1.708 64.054 62.300 0.078 0.000 1.036 631 V CB -0.689 31.189 31.823 0.091 0.000 0.654 631 V HN 0.451 nan 8.190 nan 0.000 0.451 632 E N 0.031 120.338 120.200 0.179 0.000 2.072 632 E HA -0.130 4.222 4.350 0.003 0.000 0.191 632 E C 2.183 178.876 176.600 0.156 0.000 0.985 632 E CA 1.231 57.769 56.400 0.231 0.000 0.801 632 E CB -0.318 29.658 29.700 0.461 0.000 0.750 632 E HN 0.555 nan 8.360 nan 0.000 0.452 633 I N 1.239 121.955 120.570 0.243 0.000 2.335 633 I HA -0.293 3.879 4.170 0.003 0.000 0.251 633 I C 1.484 177.625 176.117 0.041 0.000 1.129 633 I CA 1.163 62.612 61.300 0.249 0.000 1.402 633 I CB -0.270 37.908 38.000 0.297 0.000 1.069 633 I HN 0.071 nan 8.210 nan 0.000 0.424 634 N N 0.404 119.100 118.700 -0.007 0.000 2.416 634 N HA 0.063 4.804 4.740 0.003 0.000 0.177 634 N C 1.824 177.263 175.510 -0.119 0.000 1.036 634 N CA 0.569 53.572 53.050 -0.079 0.000 0.901 634 N CB 0.128 38.574 38.487 -0.069 0.000 0.976 634 N HN 0.254 nan 8.380 nan 0.000 0.444 635 I N 0.444 120.923 120.570 -0.151 0.000 2.353 635 I HA -0.182 3.989 4.170 0.003 0.000 0.248 635 I C 2.220 178.116 176.117 -0.367 0.000 1.119 635 I CA 0.591 61.745 61.300 -0.243 0.000 1.417 635 I CB -0.221 37.585 38.000 -0.323 0.000 1.078 635 I HN 0.165 nan 8.210 nan 0.000 0.421 636 A N 0.595 123.118 122.820 -0.494 0.000 1.858 636 A HA -0.158 4.163 4.320 0.003 0.000 0.216 636 A C 2.421 179.862 177.584 -0.238 0.000 1.190 636 A CA 1.673 53.369 52.037 -0.569 0.000 0.617 636 A CB -1.014 17.376 19.000 -1.017 0.000 0.827 636 A HN 0.202 nan 8.150 nan 0.000 0.443 637 V N 0.319 120.123 119.914 -0.184 0.000 2.252 637 V HA -0.313 3.809 4.120 0.003 0.000 0.249 637 V C 2.619 178.649 176.094 -0.107 0.000 1.056 637 V CA 2.223 64.450 62.300 -0.123 0.000 1.022 637 V CB -0.829 30.843 31.823 -0.251 0.000 0.641 637 V HN 0.576 nan 8.190 nan 0.000 0.445 638 L N -1.459 119.684 121.223 -0.134 0.000 2.046 638 L HA -0.218 4.124 4.340 0.003 0.000 0.208 638 L C 2.498 179.364 176.870 -0.006 0.000 1.077 638 L CA 2.120 56.908 54.840 -0.087 0.000 0.747 638 L CB -0.741 41.275 42.059 -0.073 0.000 0.896 638 L HN 0.450 nan 8.230 nan 0.000 0.432 639 Y N 0.598 120.810 120.300 -0.147 0.000 2.145 639 Y HA -0.268 4.284 4.550 0.003 0.000 0.286 639 Y C 2.794 178.649 175.900 -0.074 0.000 1.145 639 Y CA 1.775 59.787 58.100 -0.145 0.000 1.148 639 Y CB -0.287 38.014 38.460 -0.264 0.000 0.981 639 Y HN 0.043 nan 8.280 nan 0.000 0.507 640 S N 0.312 115.966 115.700 -0.077 0.000 2.351 640 S HA -0.190 4.282 4.470 0.003 0.000 0.220 640 S C 1.783 176.352 174.600 -0.051 0.000 1.035 640 S CA 1.684 59.827 58.200 -0.094 0.000 1.031 640 S CB -0.803 62.446 63.200 0.082 0.000 0.928 640 S HN 0.455 nan 8.310 nan 0.000 0.433 641 F N 1.728 121.589 119.950 -0.149 0.000 2.095 641 F HA -0.129 4.400 4.527 0.003 0.000 0.298 641 F C 2.695 178.410 175.800 -0.142 0.000 1.104 641 F CA 1.211 59.147 58.000 -0.107 0.000 1.232 641 F CB -0.801 38.163 39.000 -0.060 0.000 0.987 641 F HN 0.211 nan 8.300 nan 0.000 0.475 642 Q N -0.644 119.167 119.800 0.018 0.000 2.170 642 Q HA -0.155 4.187 4.340 0.003 0.000 0.203 642 Q C 2.377 178.277 176.000 -0.167 0.000 0.976 642 Q CA 1.762 57.518 55.803 -0.078 0.000 0.858 642 Q CB -0.200 28.485 28.738 -0.088 0.000 0.907 642 Q HN 0.275 nan 8.270 nan 0.000 0.433 643 S N 0.826 116.348 115.700 -0.295 0.000 2.355 643 S HA -0.117 4.355 4.470 0.003 0.000 0.222 643 S C 1.028 175.508 174.600 -0.199 0.000 1.031 643 S CA 1.257 59.265 58.200 -0.321 0.000 0.993 643 S CB -0.148 62.742 63.200 -0.516 0.000 0.859 643 S HN 0.363 nan 8.310 nan 0.000 0.453 644 D N 1.002 121.289 120.400 -0.188 0.000 2.378 644 D HA 0.067 4.709 4.640 0.003 0.000 0.227 644 D C 0.279 176.501 176.300 -0.130 0.000 1.012 644 D CA 0.307 54.214 54.000 -0.156 0.000 0.905 644 D CB -0.047 40.638 40.800 -0.191 0.000 0.895 644 D HN 0.099 nan 8.370 nan 0.000 0.532 645 K N -0.770 119.561 120.400 -0.116 0.000 3.160 645 K HA -0.142 4.180 4.320 0.003 0.000 0.280 645 K C -0.625 175.927 176.600 -0.080 0.000 1.154 645 K CA 0.194 56.426 56.287 -0.091 0.000 0.822 645 K CB -2.142 30.308 32.500 -0.084 0.000 1.239 645 K HN 0.115 nan 8.250 nan 0.000 0.489 646 V N 1.670 121.541 119.914 -0.072 0.000 2.407 646 V HA 0.117 4.239 4.120 0.003 0.000 0.278 646 V C 1.015 177.156 176.094 0.079 0.000 1.037 646 V CA -0.414 61.865 62.300 -0.035 0.000 0.900 646 V CB 1.681 33.401 31.823 -0.170 0.000 0.983 646 V HN 0.202 nan 8.190 nan 0.000 0.459 647 T N 6.923 121.485 114.554 0.013 0.000 2.866 647 T HA 0.298 4.650 4.350 0.003 0.000 0.293 647 T C -0.233 174.517 174.700 0.083 0.000 1.005 647 T CA 1.067 63.111 62.100 -0.093 0.000 1.162 647 T CB -0.242 68.431 68.868 -0.324 0.000 0.968 647 T HN 0.553 nan 8.240 nan 0.000 0.530 648 I N 2.858 123.435 120.570 0.012 0.000 2.908 648 I HA 0.637 4.809 4.170 0.003 0.000 0.300 648 I C -1.531 174.615 176.117 0.048 0.000 1.385 648 I CA -0.940 60.418 61.300 0.097 0.000 1.004 648 I CB 1.977 39.977 38.000 -0.001 0.000 1.309 648 I HN 0.410 nan 8.210 nan 0.000 0.449 649 V N 4.746 124.742 119.914 0.137 0.000 2.789 649 V HA 0.500 4.622 4.120 0.003 0.000 0.311 649 V C -1.316 174.817 176.094 0.065 0.000 1.073 649 V CA -0.292 62.083 62.300 0.126 0.000 0.921 649 V CB 2.312 34.300 31.823 0.276 0.000 1.009 649 V HN 0.869 nan 8.190 nan 0.000 0.426 650 D N 3.618 124.032 120.400 0.024 0.000 2.312 650 D HA 0.248 4.889 4.640 0.003 0.000 0.248 650 D C 1.237 177.507 176.300 -0.049 0.000 1.086 650 D CA -0.094 53.893 54.000 -0.021 0.000 0.948 650 D CB 0.621 41.374 40.800 -0.078 0.000 1.162 650 D HN 0.744 nan 8.370 nan 0.000 0.446 651 H N 0.555 119.529 119.070 -0.160 0.000 2.489 651 H HA -0.168 4.389 4.556 0.003 0.000 0.295 651 H C 0.757 175.989 175.328 -0.160 0.000 1.082 651 H CA 1.272 57.206 56.048 -0.188 0.000 1.295 651 H CB -0.508 29.088 29.762 -0.277 0.000 1.380 651 H HN 0.539 nan 8.280 nan 0.000 0.548 652 H N 0.949 119.811 119.070 -0.347 0.000 2.363 652 H HA 0.051 4.608 4.556 0.003 0.000 0.301 652 H C 2.261 177.559 175.328 -0.050 0.000 1.074 652 H CA 1.329 57.265 56.048 -0.187 0.000 1.354 652 H CB 0.149 29.768 29.762 -0.239 0.000 1.397 652 H HN 0.356 nan 8.280 nan 0.000 0.516 653 S N 0.764 116.510 115.700 0.077 0.000 2.387 653 S HA -0.030 4.442 4.470 0.003 0.000 0.226 653 S C 2.456 177.123 174.600 0.112 0.000 1.026 653 S CA 0.719 58.970 58.200 0.086 0.000 0.972 653 S CB -0.163 63.080 63.200 0.071 0.000 0.814 653 S HN 0.495 nan 8.310 nan 0.000 0.477 654 A N 2.058 124.943 122.820 0.109 0.000 1.877 654 A HA -0.146 4.175 4.320 0.003 0.000 0.216 654 A C 2.465 180.143 177.584 0.157 0.000 1.186 654 A CA 2.231 54.349 52.037 0.135 0.000 0.620 654 A CB -1.542 17.522 19.000 0.107 0.000 0.822 654 A HN 0.623 nan 8.150 nan 0.000 0.443 655 T N -1.966 112.666 114.554 0.131 0.000 2.915 655 T HA -0.124 4.228 4.350 0.003 0.000 0.269 655 T C 1.649 176.479 174.700 0.216 0.000 1.071 655 T CA 1.637 63.839 62.100 0.170 0.000 1.132 655 T CB -0.222 68.718 68.868 0.120 0.000 0.878 655 T HN 0.517 nan 8.240 nan 0.000 0.479 656 E N 2.770 123.070 120.200 0.167 0.000 2.072 656 E HA -0.126 4.226 4.350 0.003 0.000 0.191 656 E C 2.287 178.973 176.600 0.144 0.000 0.985 656 E CA 1.759 58.244 56.400 0.142 0.000 0.801 656 E CB -0.599 29.166 29.700 0.108 0.000 0.750 656 E HN 0.693 nan 8.360 nan 0.000 0.452 657 S N -0.687 115.109 115.700 0.160 0.000 2.453 657 S HA -0.066 4.405 4.470 0.003 0.000 0.231 657 S C 1.896 176.616 174.600 0.199 0.000 1.005 657 S CA 0.545 58.839 58.200 0.155 0.000 0.949 657 S CB -0.564 62.728 63.200 0.153 0.000 0.774 657 S HN 0.366 nan 8.310 nan 0.000 0.510 658 F N 2.516 122.534 119.950 0.113 0.000 2.259 658 F HA 0.178 4.707 4.527 0.003 0.000 0.298 658 F C 1.808 177.701 175.800 0.154 0.000 1.088 658 F CA 0.546 58.633 58.000 0.146 0.000 1.358 658 F CB -0.174 38.891 39.000 0.108 0.000 1.040 658 F HN 0.078 nan 8.300 nan 0.000 0.505 659 I N 0.728 121.342 120.570 0.072 0.000 2.315 659 I HA -0.249 3.923 4.170 0.003 0.000 0.248 659 I C 2.388 178.461 176.117 -0.074 0.000 1.117 659 I CA 1.299 62.586 61.300 -0.022 0.000 1.404 659 I CB -1.312 36.734 38.000 0.078 0.000 1.071 659 I HN 0.213 nan 8.210 nan 0.000 0.419 660 K N 0.400 120.797 120.400 -0.005 0.000 2.057 660 K HA -0.262 4.060 4.320 0.003 0.000 0.206 660 K C 2.364 178.951 176.600 -0.021 0.000 1.050 660 K CA 1.568 57.855 56.287 -0.000 0.000 0.935 660 K CB -0.239 32.285 32.500 0.041 0.000 0.715 660 K HN 0.272 nan 8.250 nan 0.000 0.439 661 H N 0.585 119.581 119.070 -0.124 0.000 2.352 661 H HA -0.078 4.479 4.556 0.003 0.000 0.299 661 H C 2.029 177.231 175.328 -0.210 0.000 1.097 661 H CA 2.316 58.275 56.048 -0.148 0.000 1.311 661 H CB -0.131 29.534 29.762 -0.161 0.000 1.377 661 H HN 0.148 nan 8.280 nan 0.000 0.504 662 M N 0.101 119.388 119.600 -0.523 0.000 2.080 662 M HA -0.187 4.294 4.480 0.003 0.000 0.260 662 M C 2.142 178.361 176.300 -0.136 0.000 1.068 662 M CA 2.216 57.264 55.300 -0.421 0.000 1.109 662 M CB -0.109 32.264 32.600 -0.378 0.000 1.342 662 M HN 0.471 nan 8.290 nan 0.000 0.405 663 E N -0.121 120.002 120.200 -0.128 0.000 2.110 663 E HA -0.182 4.170 4.350 0.003 0.000 0.193 663 E C 1.514 178.092 176.600 -0.036 0.000 0.988 663 E CA 1.362 57.727 56.400 -0.059 0.000 0.804 663 E CB -0.332 29.331 29.700 -0.063 0.000 0.745 663 E HN 0.662 nan 8.360 nan 0.000 0.458 664 N N 0.497 119.148 118.700 -0.081 0.000 2.188 664 N HA -0.134 4.607 4.740 0.003 0.000 0.184 664 N C 1.687 177.142 175.510 -0.091 0.000 1.018 664 N CA 0.581 53.595 53.050 -0.060 0.000 0.858 664 N CB 0.083 38.555 38.487 -0.025 0.000 0.989 664 N HN 0.091 nan 8.380 nan 0.000 0.426 665 E N 0.438 120.515 120.200 -0.206 0.000 2.152 665 E HA -0.111 4.241 4.350 0.003 0.000 0.192 665 E C 1.333 177.810 176.600 -0.205 0.000 0.983 665 E CA 0.860 57.107 56.400 -0.255 0.000 0.818 665 E CB -0.163 29.262 29.700 -0.458 0.000 0.758 665 E HN 0.540 nan 8.360 nan 0.000 0.467 666 Y N 0.363 120.565 120.300 -0.163 0.000 2.395 666 Y HA -0.099 4.453 4.550 0.003 0.000 0.293 666 Y C 2.580 178.423 175.900 -0.096 0.000 1.123 666 Y CA 0.921 58.954 58.100 -0.111 0.000 1.227 666 Y CB 0.168 38.569 38.460 -0.099 0.000 1.012 666 Y HN -0.080 nan 8.280 nan 0.000 0.552 667 R N 0.141 120.662 120.500 0.036 0.000 2.100 667 R HA -0.057 4.284 4.340 0.003 0.000 0.220 667 R C 2.048 178.331 176.300 -0.028 0.000 1.091 667 R CA 1.646 57.747 56.100 0.001 0.000 0.986 667 R CB -0.868 29.431 30.300 -0.002 0.000 0.888 667 R HN 0.439 nan 8.270 nan 0.000 0.444 668 C N -2.038 117.236 119.300 -0.042 0.000 3.019 668 C HA 0.502 4.963 4.460 0.003 0.000 0.295 668 C C 1.966 176.918 174.990 -0.062 0.000 1.256 668 C CA -0.382 58.613 59.018 -0.038 0.000 1.706 668 C CB -0.104 27.632 27.740 -0.006 0.000 2.153 668 C HN 0.438 nan 8.230 nan 0.000 0.618 669 R N 0.142 120.574 120.500 -0.113 0.000 2.509 669 R HA 0.328 4.670 4.340 0.003 0.000 0.297 669 R C 1.506 177.699 176.300 -0.179 0.000 0.951 669 R CA 0.866 56.884 56.100 -0.137 0.000 1.103 669 R CB 0.419 30.615 30.300 -0.174 0.000 1.283 669 R HN 0.678 nan 8.270 nan 0.000 0.534 670 G N -0.044 108.634 108.800 -0.204 0.000 2.157 670 G HA2 -0.177 3.785 3.960 0.003 0.000 0.248 670 G HA3 -0.177 3.785 3.960 0.003 0.000 0.248 670 G C 0.195 174.850 174.900 -0.408 0.000 0.979 670 G CA 0.065 45.027 45.100 -0.231 0.000 0.650 670 G HN 0.823 nan 8.290 nan 0.000 0.529 671 G N -2.334 106.057 108.800 -0.682 0.000 2.359 671 G HA2 0.518 4.480 3.960 0.003 0.000 0.293 671 G HA3 0.518 4.480 3.960 0.003 0.000 0.293 671 G C -0.778 173.639 174.900 -0.805 0.000 1.300 671 G CA 0.539 44.839 45.100 -1.335 0.000 0.888 671 G HN 1.979 nan 8.290 nan 0.000 0.541 672 C N 1.991 120.939 119.300 -0.587 0.000 2.833 672 C HA 0.695 5.157 4.460 0.003 0.000 0.383 672 C C -2.594 172.318 174.990 -0.129 0.000 1.058 672 C CA -1.084 57.789 59.018 -0.241 0.000 1.259 672 C CB 1.236 28.858 27.740 -0.197 0.000 1.726 672 C HN 0.720 nan 8.230 nan 0.000 0.484 673 P HA 0.409 nan 4.420 nan 0.000 0.271 673 P C -0.631 176.562 177.300 -0.179 0.000 1.226 673 P CA 0.561 63.258 63.100 -0.673 0.000 0.765 673 P CB 1.147 32.260 31.700 -0.980 0.000 0.835 674 A N 2.798 125.600 122.820 -0.031 0.000 2.486 674 A HA 0.450 4.772 4.320 0.003 0.000 0.300 674 A C -1.028 176.623 177.584 0.113 0.000 1.048 674 A CA -0.544 51.576 52.037 0.137 0.000 0.696 674 A CB 1.338 20.566 19.000 0.380 0.000 1.278 674 A HN 0.433 nan 8.150 nan 0.000 0.405 675 D N 1.796 122.250 120.400 0.091 0.000 2.454 675 D HA 0.155 4.797 4.640 0.003 0.000 0.225 675 D C 0.712 177.143 176.300 0.217 0.000 1.081 675 D CA -0.484 53.598 54.000 0.137 0.000 0.864 675 D CB 0.436 41.270 40.800 0.057 0.000 1.040 675 D HN 0.598 nan 8.370 nan 0.000 0.517 676 W N 3.869 125.213 121.300 0.074 0.000 2.321 676 W HA -0.259 4.403 4.660 0.003 0.000 0.306 676 W C 1.715 178.268 176.519 0.057 0.000 1.217 676 W CA 1.172 58.546 57.345 0.049 0.000 1.257 676 W CB 0.046 29.513 29.460 0.012 0.000 1.145 676 W HN 0.310 nan 8.180 nan 0.000 0.509 677 V N -0.584 119.617 119.914 0.477 0.000 2.469 677 V HA -0.314 3.807 4.120 0.003 0.000 0.251 677 V C 1.492 177.687 176.094 0.168 0.000 1.064 677 V CA 2.095 64.618 62.300 0.370 0.000 1.066 677 V CB -0.900 31.161 31.823 0.398 0.000 0.667 677 V HN 0.303 nan 8.190 nan 0.000 0.461 678 W N -1.637 119.644 121.300 -0.032 0.000 2.762 678 W HA 0.272 4.934 4.660 0.003 0.000 0.265 678 W C 2.141 178.549 176.519 -0.184 0.000 1.263 678 W CA -0.162 57.133 57.345 -0.084 0.000 1.411 678 W CB -0.058 29.376 29.460 -0.042 0.000 1.065 678 W HN 0.062 nan 8.180 nan 0.000 0.609 679 I N 0.011 120.545 120.570 -0.060 0.000 2.439 679 I HA -0.075 4.097 4.170 0.003 0.000 0.251 679 I C 0.592 176.508 176.117 -0.335 0.000 1.139 679 I CA 0.850 61.983 61.300 -0.278 0.000 1.438 679 I CB -1.362 36.389 38.000 -0.415 0.000 1.085 679 I HN -0.409 nan 8.210 nan 0.000 0.427 680 V N 3.812 123.450 119.914 -0.461 0.000 2.508 680 V HA 0.099 4.220 4.120 0.003 0.000 0.281 680 V C -1.922 173.995 176.094 -0.295 0.000 1.041 680 V CA -1.130 60.887 62.300 -0.471 0.000 1.016 680 V CB 0.247 31.562 31.823 -0.846 0.000 0.984 680 V HN 0.124 nan 8.190 nan 0.000 0.478 681 P HA 0.128 nan 4.420 nan 0.000 0.269 681 P C -1.863 175.305 177.300 -0.220 0.000 1.209 681 P CA -1.152 61.821 63.100 -0.212 0.000 0.776 681 P CB 0.016 31.597 31.700 -0.198 0.000 0.876 682 P HA -0.025 nan 4.420 nan 0.000 0.239 682 P C -0.042 177.141 177.300 -0.194 0.000 1.184 682 P CA 1.154 64.130 63.100 -0.207 0.000 0.760 682 P CB -0.051 31.519 31.700 -0.216 0.000 0.884 683 M N -4.859 114.596 119.600 -0.241 0.000 2.465 683 M HA 0.490 4.971 4.480 0.003 0.000 0.284 683 M C -0.471 175.717 176.300 -0.187 0.000 1.212 683 M CA -0.586 54.587 55.300 -0.213 0.000 0.910 683 M CB 1.939 34.385 32.600 -0.257 0.000 1.725 683 M HN -0.346 nan 8.290 nan 0.000 0.477 684 S N 0.849 116.496 115.700 -0.089 0.000 3.581 684 S HA -0.176 4.296 4.470 0.003 0.000 0.354 684 S C 1.115 175.703 174.600 -0.019 0.000 1.059 684 S CA 0.922 59.113 58.200 -0.015 0.000 1.060 684 S CB -1.906 61.353 63.200 0.098 0.000 0.908 684 S HN 1.247 nan 8.310 nan 0.000 0.475 685 G N 2.347 111.112 108.800 -0.058 0.000 2.631 685 G HA2 -0.347 3.615 3.960 0.003 0.000 0.219 685 G HA3 -0.347 3.615 3.960 0.003 0.000 0.219 685 G C 1.484 176.305 174.900 -0.132 0.000 1.214 685 G CA 1.652 46.737 45.100 -0.025 0.000 0.785 685 G HN 1.310 nan 8.290 nan 0.000 0.596 686 S N 0.839 116.210 115.700 -0.547 0.000 2.507 686 S HA -0.003 4.469 4.470 0.003 0.000 0.235 686 S C 2.194 176.759 174.600 -0.058 0.000 0.988 686 S CA 1.115 58.828 58.200 -0.811 0.000 0.944 686 S CB -0.442 62.109 63.200 -1.083 0.000 0.762 686 S HN 0.760 nan 8.310 nan 0.000 0.526 687 I N 0.542 121.124 120.570 0.020 0.000 3.793 687 I HA 0.191 4.363 4.170 0.003 0.000 0.315 687 I C 0.606 176.845 176.117 0.203 0.000 1.275 687 I CA -0.066 61.310 61.300 0.127 0.000 1.214 687 I CB -0.721 37.348 38.000 0.115 0.000 1.018 687 I HN 0.231 nan 8.210 nan 0.000 0.439 688 T N -1.113 113.569 114.554 0.213 0.000 2.907 688 T HA 0.417 4.769 4.350 0.003 0.000 0.284 688 T C -1.429 173.443 174.700 0.287 0.000 1.004 688 T CA -1.923 60.318 62.100 0.235 0.000 1.063 688 T CB 1.561 70.531 68.868 0.171 0.000 0.992 688 T HN -0.061 nan 8.240 nan 0.000 0.483 689 P HA -0.085 nan 4.420 nan 0.000 0.222 689 P C 1.683 179.174 177.300 0.318 0.000 1.147 689 P CA 0.884 64.169 63.100 0.309 0.000 0.790 689 P CB -0.293 31.533 31.700 0.211 0.000 0.780 690 V N -4.343 115.709 119.914 0.229 0.000 2.809 690 V HA -0.129 3.993 4.120 0.003 0.000 0.256 690 V C 2.328 178.480 176.094 0.098 0.000 1.080 690 V CA 0.896 63.293 62.300 0.161 0.000 1.102 690 V CB -2.114 29.733 31.823 0.039 0.000 0.705 690 V HN -0.117 nan 8.190 nan 0.000 0.475 691 F N 1.919 121.837 119.950 -0.055 0.000 2.171 691 F HA -0.114 4.414 4.527 0.002 0.000 0.300 691 F C 2.401 178.317 175.800 0.193 0.000 1.090 691 F CA 2.034 60.009 58.000 -0.042 0.000 1.293 691 F CB -0.306 38.560 39.000 -0.223 0.000 1.013 691 F HN 0.272 nan 8.300 nan 0.000 0.486 692 H N -0.914 118.508 119.070 0.587 0.000 2.539 692 H HA 0.109 4.667 4.556 0.002 0.000 0.267 692 H C 0.305 175.889 175.328 0.426 0.000 0.982 692 H CA 0.226 56.573 56.048 0.499 0.000 1.146 692 H CB -0.153 29.869 29.762 0.433 0.000 1.382 692 H HN 0.251 nan 8.280 nan 0.000 0.577 693 Q N 1.974 122.055 119.800 0.469 0.000 2.331 693 Q HA 0.144 4.485 4.340 0.003 0.000 0.257 693 Q C -0.594 175.644 176.000 0.396 0.000 0.957 693 Q CA -0.349 55.675 55.803 0.368 0.000 0.923 693 Q CB 0.708 29.624 28.738 0.296 0.000 1.212 693 Q HN 0.232 nan 8.270 nan 0.000 0.443 694 E N 3.712 124.081 120.200 0.282 0.000 2.360 694 E HA 0.222 4.574 4.350 0.003 0.000 0.269 694 E C -0.549 176.179 176.600 0.214 0.000 1.022 694 E CA 0.292 56.820 56.400 0.213 0.000 0.887 694 E CB 0.783 30.588 29.700 0.175 0.000 0.990 694 E HN 0.588 nan 8.360 nan 0.000 0.426 695 M N 3.074 122.818 119.600 0.239 0.000 2.393 695 M HA 0.371 4.853 4.480 0.003 0.000 0.299 695 M C -0.936 175.489 176.300 0.208 0.000 1.103 695 M CA -0.652 54.804 55.300 0.261 0.000 0.910 695 M CB 1.703 34.516 32.600 0.355 0.000 1.659 695 M HN 0.237 nan 8.290 nan 0.000 0.445 696 L N 2.362 123.726 121.223 0.234 0.000 2.295 696 L HA 0.487 4.829 4.340 0.003 0.000 0.285 696 L C -0.452 176.536 176.870 0.198 0.000 1.035 696 L CA -0.605 54.385 54.840 0.249 0.000 0.806 696 L CB 1.351 43.617 42.059 0.344 0.000 1.214 696 L HN 0.639 nan 8.230 nan 0.000 0.426 697 N N 2.942 121.747 118.700 0.176 0.000 2.342 697 N HA 0.566 5.308 4.740 0.003 0.000 0.293 697 N C -1.546 174.060 175.510 0.160 0.000 1.026 697 N CA -0.288 52.783 53.050 0.035 0.000 0.857 697 N CB 1.046 39.564 38.487 0.052 0.000 1.256 697 N HN 0.386 nan 8.380 nan 0.000 0.484 698 Y N -0.472 119.850 120.300 0.037 0.000 2.624 698 Y HA 0.551 5.102 4.550 0.003 0.000 0.334 698 Y C -0.730 175.170 175.900 0.001 0.000 1.155 698 Y CA -1.270 56.846 58.100 0.027 0.000 1.046 698 Y CB 1.114 39.605 38.460 0.052 0.000 1.316 698 Y HN 0.120 nan 8.280 nan 0.000 0.457 699 R N 2.322 122.900 120.500 0.131 0.000 2.255 699 R HA 0.648 4.990 4.340 0.003 0.000 0.326 699 R C -1.254 175.076 176.300 0.049 0.000 0.986 699 R CA -0.616 55.500 56.100 0.025 0.000 0.847 699 R CB 1.296 31.589 30.300 -0.012 0.000 1.111 699 R HN 0.672 nan 8.270 nan 0.000 0.452 700 L N 0.825 122.050 121.223 0.004 0.000 2.319 700 L HA 0.555 4.897 4.340 0.003 0.000 0.267 700 L C 0.243 177.091 176.870 -0.038 0.000 1.011 700 L CA -0.775 54.071 54.840 0.011 0.000 0.818 700 L CB 2.372 44.447 42.059 0.025 0.000 1.316 700 L HN 0.474 nan 8.230 nan 0.000 0.432 701 T N 0.954 115.494 114.554 -0.022 0.000 2.893 701 T HA 0.537 4.889 4.350 0.003 0.000 0.291 701 T C -2.606 172.099 174.700 0.008 0.000 1.028 701 T CA -1.579 60.495 62.100 -0.042 0.000 0.995 701 T CB 2.045 70.887 68.868 -0.043 0.000 1.051 701 T HN 0.213 nan 8.240 nan 0.000 0.470 702 P HA 0.297 nan 4.420 nan 0.000 0.269 702 P C -1.111 176.071 177.300 -0.195 0.000 1.217 702 P CA -0.086 62.919 63.100 -0.160 0.000 0.783 702 P CB 0.505 32.073 31.700 -0.219 0.000 0.898 703 S N -0.380 115.152 115.700 -0.279 0.000 2.636 703 S HA 0.631 5.103 4.470 0.003 0.000 0.268 703 S C -1.543 172.792 174.600 -0.441 0.000 1.159 703 S CA -0.844 57.180 58.200 -0.294 0.000 0.815 703 S CB 0.619 63.731 63.200 -0.147 0.000 1.130 703 S HN 0.121 nan 8.310 nan 0.000 0.471 704 F N 1.254 121.133 119.950 -0.119 0.000 2.427 704 F HA 0.652 5.180 4.527 0.003 0.000 0.346 704 F C 0.762 176.463 175.800 -0.165 0.000 1.120 704 F CA -0.279 57.650 58.000 -0.117 0.000 1.033 704 F CB 1.561 40.467 39.000 -0.156 0.000 1.126 704 F HN 0.499 nan 8.300 nan 0.000 0.462 705 E N 1.854 122.074 120.200 0.033 0.000 2.320 705 E HA 0.312 4.663 4.350 0.003 0.000 0.264 705 E C -1.287 175.263 176.600 -0.084 0.000 0.923 705 E CA -0.897 55.462 56.400 -0.069 0.000 0.796 705 E CB 2.013 31.740 29.700 0.045 0.000 1.262 705 E HN 0.354 nan 8.360 nan 0.000 0.428 706 Y N 0.830 121.150 120.300 0.033 0.000 2.300 706 Y HA 0.217 4.769 4.550 0.003 0.000 0.328 706 Y C 0.779 176.659 175.900 -0.032 0.000 1.270 706 Y CA -0.212 57.888 58.100 -0.002 0.000 1.352 706 Y CB 0.869 39.317 38.460 -0.020 0.000 1.286 706 Y HN 0.258 nan 8.280 nan 0.000 0.536 707 Q N 0.596 120.467 119.800 0.118 0.000 2.418 707 Q HA 0.613 4.955 4.340 0.003 0.000 0.282 707 Q C -3.102 172.839 176.000 -0.098 0.000 1.044 707 Q CA -2.511 53.285 55.803 -0.011 0.000 0.813 707 Q CB 1.786 30.506 28.738 -0.030 0.000 1.428 707 Q HN 0.268 nan 8.270 nan 0.000 0.402 708 P HA 0.025 nan 4.420 nan 0.000 0.267 708 P C -0.884 176.178 177.300 -0.398 0.000 1.200 708 P CA 0.057 63.013 63.100 -0.240 0.000 0.772 708 P CB 0.372 31.944 31.700 -0.213 0.000 0.855 709 D N 3.438 123.491 120.400 -0.578 0.000 2.455 709 D HA -0.012 4.630 4.640 0.003 0.000 0.241 709 D C -1.034 174.602 176.300 -1.107 0.000 1.138 709 D CA -1.152 52.210 54.000 -1.063 0.000 0.877 709 D CB 0.366 40.204 40.800 -1.604 0.000 1.187 709 D HN 0.271 nan 8.370 nan 0.000 0.451 710 P HA -0.125 nan 4.420 nan 0.000 0.218 710 P C 1.365 178.049 177.300 -1.026 0.000 1.149 710 P CA 1.148 63.596 63.100 -1.087 0.000 0.817 710 P CB -0.050 30.777 31.700 -1.455 0.000 0.785 711 W N 0.812 121.561 121.300 -0.918 0.000 2.476 711 W HA 0.121 4.783 4.660 0.003 0.000 0.281 711 W C 1.293 177.715 176.519 -0.163 0.000 1.230 711 W CA 0.557 57.626 57.345 -0.460 0.000 1.287 711 W CB -2.390 26.967 29.460 -0.172 0.000 1.108 711 W HN -0.150 nan 8.180 nan 0.000 0.567 712 N N 0.286 118.722 118.700 -0.440 0.000 2.575 712 N HA -0.037 4.705 4.740 0.003 0.000 0.192 712 N C 1.143 176.567 175.510 -0.142 0.000 1.200 712 N CA 1.346 54.297 53.050 -0.165 0.000 0.897 712 N CB 0.067 38.391 38.487 -0.271 0.000 0.990 712 N HN 0.476 nan 8.380 nan 0.000 0.449 713 T N -4.705 109.749 114.554 -0.166 0.000 3.507 713 T HA -0.059 4.292 4.350 0.003 0.000 0.280 713 T C 0.486 175.152 174.700 -0.057 0.000 0.976 713 T CA -0.406 61.626 62.100 -0.114 0.000 1.096 713 T CB -0.266 68.503 68.868 -0.165 0.000 1.168 713 T HN 0.095 nan 8.240 nan 0.000 0.463 714 H N 2.115 121.086 119.070 -0.165 0.000 3.177 714 H HA 0.189 4.746 4.556 0.003 0.000 0.313 714 H C -0.732 174.546 175.328 -0.082 0.000 0.983 714 H CA 0.931 56.906 56.048 -0.122 0.000 1.358 714 H CB 0.320 30.094 29.762 0.020 0.000 1.294 714 H HN 0.231 nan 8.280 nan 0.000 0.587 715 V N 6.934 126.377 119.914 -0.785 0.000 2.532 715 V HA 0.140 4.261 4.120 0.003 0.000 0.295 715 V C -0.341 175.355 176.094 -0.664 0.000 1.041 715 V CA 0.069 62.109 62.300 -0.434 0.000 0.926 715 V CB 0.678 32.487 31.823 -0.023 0.000 0.992 715 V HN 1.092 nan 8.190 nan 0.000 0.457 716 W N 0.000 121.248 121.300 -0.087 0.000 2.388 716 W HA 0.000 4.662 4.660 0.003 0.000 0.303 716 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 716 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535