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 1zvl_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 3.956 3.960 -0.006 0.000 0.244 297 G C 0.000 174.953 174.900 0.089 0.000 0.946 297 G CA 0.000 45.106 45.100 0.011 0.000 0.502 298 P HA 0.005 nan 4.420 nan 0.000 0.226 298 P C 1.243 178.618 177.300 0.125 0.000 1.153 298 P CA 1.079 64.227 63.100 0.079 0.000 0.777 298 P CB 0.221 31.952 31.700 0.052 0.000 0.794 299 R N -1.270 119.349 120.500 0.198 0.000 2.257 299 R HA 0.113 4.449 4.340 -0.006 0.000 0.195 299 R C 0.782 177.278 176.300 0.326 0.000 0.921 299 R CA 0.167 56.415 56.100 0.246 0.000 1.069 299 R CB -1.193 29.225 30.300 0.198 0.000 1.115 299 R HN 0.013 nan 8.270 nan 0.000 0.571 300 F N 3.483 123.482 119.950 0.081 0.000 2.651 300 F HA 0.297 4.820 4.527 -0.007 0.000 0.369 300 F C 0.539 176.368 175.800 0.048 0.000 1.187 300 F CA -0.665 57.381 58.000 0.077 0.000 1.335 300 F CB -0.514 38.508 39.000 0.036 0.000 1.707 300 F HN -0.151 nan 8.300 nan 0.000 0.637 301 L N 2.186 123.482 121.223 0.122 0.000 2.516 301 L HA 0.001 4.337 4.340 -0.006 0.000 0.288 301 L C 0.527 177.425 176.870 0.047 0.000 1.246 301 L CA 0.356 55.195 54.840 -0.001 0.000 0.844 301 L CB 0.226 42.143 42.059 -0.236 0.000 1.106 301 L HN 0.209 nan 8.230 nan 0.000 0.509 302 K N 2.109 122.527 120.400 0.030 0.000 2.328 302 K HA 0.704 5.020 4.320 -0.006 0.000 0.246 302 K C -1.068 175.525 176.600 -0.012 0.000 0.955 302 K CA -0.687 55.607 56.287 0.013 0.000 0.817 302 K CB 2.794 35.296 32.500 0.003 0.000 1.208 302 K HN 0.412 nan 8.250 nan 0.000 0.432 303 V N -1.297 118.576 119.914 -0.069 0.000 2.623 303 V HA 0.589 4.705 4.120 -0.006 0.000 0.304 303 V C -0.652 175.358 176.094 -0.140 0.000 1.054 303 V CA -0.965 61.296 62.300 -0.066 0.000 0.882 303 V CB 1.800 33.592 31.823 -0.051 0.000 1.002 303 V HN 0.794 nan 8.190 nan 0.000 0.424 304 K N 3.501 123.829 120.400 -0.119 0.000 2.318 304 K HA 0.483 4.799 4.320 -0.006 0.000 0.249 304 K C -1.156 175.328 176.600 -0.194 0.000 0.942 304 K CA -0.693 55.450 56.287 -0.240 0.000 0.808 304 K CB 2.318 34.559 32.500 -0.433 0.000 1.189 304 K HN 0.866 nan 8.250 nan 0.000 0.428 305 N N 3.691 122.284 118.700 -0.178 0.000 2.426 305 N HA 0.094 4.831 4.740 -0.006 0.000 0.257 305 N C -0.303 175.164 175.510 -0.071 0.000 1.002 305 N CA -0.343 52.706 53.050 -0.002 0.000 0.942 305 N CB 0.441 38.950 38.487 0.037 0.000 1.112 305 N HN 0.665 nan 8.380 nan 0.000 0.499 306 W N 2.116 123.476 121.300 0.100 0.000 3.077 306 W HA 0.124 4.780 4.660 -0.006 0.000 0.245 306 W C 1.988 178.511 176.519 0.006 0.000 1.316 306 W CA -0.182 57.198 57.345 0.058 0.000 1.537 306 W CB 0.312 29.818 29.460 0.078 0.000 1.131 306 W HN 0.644 nan 8.180 nan 0.000 0.695 307 E N -0.276 120.033 120.200 0.182 0.000 2.201 307 E HA -0.088 4.259 4.350 -0.006 0.000 0.193 307 E C 1.694 178.316 176.600 0.038 0.000 0.957 307 E CA 1.576 58.002 56.400 0.043 0.000 0.858 307 E CB 0.186 29.935 29.700 0.081 0.000 0.816 307 E HN 0.217 nan 8.360 nan 0.000 0.475 308 T N -2.452 112.123 114.554 0.036 0.000 3.085 308 T HA 0.126 4.472 4.350 -0.006 0.000 0.264 308 T C 0.153 174.825 174.700 -0.048 0.000 1.019 308 T CA 0.194 62.295 62.100 0.001 0.000 0.910 308 T CB 0.296 69.171 68.868 0.012 0.000 1.059 308 T HN -0.038 nan 8.240 nan 0.000 0.542 309 D N 0.505 120.849 120.400 -0.092 0.000 3.018 309 D HA -0.126 4.510 4.640 -0.006 0.000 0.224 309 D C -0.113 176.084 176.300 -0.171 0.000 1.185 309 D CA 0.545 54.440 54.000 -0.175 0.000 0.858 309 D CB -1.844 38.875 40.800 -0.135 0.000 1.112 309 D HN 0.466 nan 8.370 nan 0.000 0.415 310 V N 0.602 120.435 119.914 -0.135 0.000 2.555 310 V HA 0.252 4.368 4.120 -0.006 0.000 0.286 310 V C 0.906 176.895 176.094 -0.174 0.000 1.044 310 V CA -0.377 61.845 62.300 -0.129 0.000 1.026 310 V CB 1.852 33.616 31.823 -0.097 0.000 0.981 310 V HN -0.081 nan 8.190 nan 0.000 0.480 311 V N 6.742 126.556 119.914 -0.167 0.000 2.459 311 V HA 0.527 4.643 4.120 -0.006 0.000 0.295 311 V C -0.146 175.837 176.094 -0.186 0.000 1.029 311 V CA -0.496 61.695 62.300 -0.181 0.000 0.874 311 V CB 1.602 33.334 31.823 -0.151 0.000 0.985 311 V HN 0.630 nan 8.190 nan 0.000 0.438 312 L N 3.287 124.349 121.223 -0.268 0.000 2.342 312 L HA 0.676 5.012 4.340 -0.006 0.000 0.271 312 L C -0.009 176.725 176.870 -0.227 0.000 1.008 312 L CA -0.532 54.085 54.840 -0.372 0.000 0.818 312 L CB 2.355 43.865 42.059 -0.915 0.000 1.296 312 L HN 0.510 nan 8.230 nan 0.000 0.427 313 T N 0.007 114.540 114.554 -0.035 0.000 2.795 313 T HA 0.222 4.568 4.350 -0.006 0.000 0.282 313 T C -0.697 174.173 174.700 0.283 0.000 0.980 313 T CA -0.400 61.765 62.100 0.109 0.000 1.012 313 T CB 1.481 70.430 68.868 0.135 0.000 0.936 313 T HN 0.457 nan 8.240 nan 0.000 0.457 314 D N 2.069 122.616 120.400 0.246 0.000 2.414 314 D HA 0.247 4.883 4.640 -0.006 0.000 0.232 314 D C 0.698 177.075 176.300 0.128 0.000 1.070 314 D CA -0.438 53.718 54.000 0.260 0.000 0.839 314 D CB 1.513 42.499 40.800 0.311 0.000 1.079 314 D HN 0.618 nan 8.370 nan 0.000 0.521 315 T N 1.198 115.715 114.554 -0.062 0.000 2.978 315 T HA -0.039 4.307 4.350 -0.006 0.000 0.248 315 T C 1.921 176.415 174.700 -0.344 0.000 1.018 315 T CA -0.211 61.739 62.100 -0.251 0.000 1.026 315 T CB 0.146 68.776 68.868 -0.396 0.000 1.032 315 T HN 0.256 nan 8.240 nan 0.000 0.485 316 L N 3.404 124.483 121.223 -0.239 0.000 2.129 316 L HA -0.195 4.141 4.340 -0.006 0.000 0.212 316 L C 2.621 179.238 176.870 -0.421 0.000 1.087 316 L CA 2.046 56.743 54.840 -0.238 0.000 0.757 316 L CB -0.978 41.020 42.059 -0.102 0.000 0.896 316 L HN 0.575 nan 8.230 nan 0.000 0.434 317 H N -0.929 117.671 119.070 -0.783 0.000 2.426 317 H HA -0.210 4.343 4.556 -0.006 0.000 0.298 317 H C 2.046 177.043 175.328 -0.550 0.000 1.107 317 H CA 1.908 57.189 56.048 -1.278 0.000 1.298 317 H CB -0.943 28.083 29.762 -1.226 0.000 1.377 317 H HN 0.467 nan 8.280 nan 0.000 0.519 318 L N 0.626 121.247 121.223 -1.004 0.000 2.131 318 L HA -0.129 4.208 4.340 -0.006 0.000 0.210 318 L C 2.457 179.142 176.870 -0.309 0.000 1.092 318 L CA 1.315 55.789 54.840 -0.609 0.000 0.759 318 L CB -0.300 41.427 42.059 -0.552 0.000 0.903 318 L HN 0.211 nan 8.230 nan 0.000 0.435 319 K N -0.391 119.850 120.400 -0.264 0.000 2.555 319 K HA -0.010 4.306 4.320 -0.006 0.000 0.193 319 K C 1.030 177.582 176.600 -0.079 0.000 1.032 319 K CA -0.090 56.116 56.287 -0.135 0.000 1.004 319 K CB 0.046 32.489 32.500 -0.096 0.000 0.804 319 K HN 0.117 nan 8.250 nan 0.000 0.496 320 S N 0.423 116.065 115.700 -0.096 0.000 2.568 320 S HA 0.003 4.469 4.470 -0.006 0.000 0.282 320 S C 1.044 175.631 174.600 -0.022 0.000 1.338 320 S CA 0.086 58.279 58.200 -0.012 0.000 1.045 320 S CB 0.781 63.994 63.200 0.021 0.000 0.873 320 S HN 0.337 nan 8.310 nan 0.000 0.516 321 T N 3.258 117.807 114.554 -0.008 0.000 3.221 321 T HA 0.298 4.644 4.350 -0.006 0.000 0.250 321 T C 0.784 175.471 174.700 -0.022 0.000 0.988 321 T CA -0.360 61.729 62.100 -0.018 0.000 1.163 321 T CB -0.595 68.263 68.868 -0.018 0.000 1.098 321 T HN 0.511 nan 8.240 nan 0.000 0.422 322 L N 2.021 123.220 121.223 -0.040 0.000 2.474 322 L HA 0.350 4.686 4.340 -0.006 0.000 0.259 322 L C 0.328 177.179 176.870 -0.031 0.000 1.232 322 L CA -0.492 54.310 54.840 -0.063 0.000 0.821 322 L CB 0.160 42.135 42.059 -0.139 0.000 1.108 322 L HN 0.194 nan 8.230 nan 0.000 0.495 323 E N -0.259 119.922 120.200 -0.032 0.000 2.204 323 E HA 0.189 4.535 4.350 -0.006 0.000 0.276 323 E C 0.660 177.257 176.600 -0.006 0.000 0.974 323 E CA -0.180 56.216 56.400 -0.007 0.000 0.815 323 E CB 1.577 31.277 29.700 0.000 0.000 1.119 323 E HN 0.676 nan 8.360 nan 0.000 0.393 324 T N -1.460 113.101 114.554 0.013 0.000 3.081 324 T HA 0.202 4.549 4.350 -0.006 0.000 0.255 324 T C 1.278 175.991 174.700 0.022 0.000 1.113 324 T CA 0.492 62.602 62.100 0.016 0.000 1.082 324 T CB 0.129 69.019 68.868 0.035 0.000 0.939 324 T HN 0.674 nan 8.240 nan 0.000 0.506 325 G N 0.274 109.087 108.800 0.023 0.000 2.254 325 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.225 325 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.225 325 G C 0.321 175.238 174.900 0.029 0.000 1.003 325 G CA -0.269 44.849 45.100 0.029 0.000 0.622 325 G HN 0.689 nan 8.290 nan 0.000 0.507 326 C N 2.648 121.965 119.300 0.028 0.000 2.585 326 C HA 0.685 5.141 4.460 -0.006 0.000 0.406 326 C C 1.454 176.452 174.990 0.012 0.000 1.312 326 C CA 0.666 59.699 59.018 0.026 0.000 1.924 326 C CB 0.227 27.986 27.740 0.031 0.000 2.578 326 C HN 0.837 nan 8.230 nan 0.000 0.580 327 T N 0.838 115.395 114.554 0.005 0.000 2.892 327 T HA 0.332 4.678 4.350 -0.006 0.000 0.280 327 T C 0.846 175.517 174.700 -0.048 0.000 1.004 327 T CA -0.298 61.786 62.100 -0.026 0.000 0.950 327 T CB 0.725 69.575 68.868 -0.030 0.000 1.309 327 T HN 0.609 nan 8.240 nan 0.000 0.592 328 E N -0.202 119.917 120.200 -0.135 0.000 2.152 328 E HA -0.019 4.327 4.350 -0.006 0.000 0.192 328 E C 1.665 178.208 176.600 -0.095 0.000 0.983 328 E CA 1.111 57.407 56.400 -0.172 0.000 0.818 328 E CB -0.121 29.391 29.700 -0.313 0.000 0.758 328 E HN 0.594 nan 8.360 nan 0.000 0.467 329 H N -1.201 117.876 119.070 0.012 0.000 2.622 329 H HA 0.402 4.954 4.556 -0.006 0.000 0.269 329 H C 0.191 175.526 175.328 0.010 0.000 0.977 329 H CA -0.029 56.025 56.048 0.010 0.000 1.179 329 H CB 0.755 30.522 29.762 0.010 0.000 1.458 329 H HN 0.118 nan 8.280 nan 0.000 0.531 330 I N -0.064 120.571 120.570 0.108 0.000 2.865 330 I HA 0.319 4.485 4.170 -0.006 0.000 0.302 330 I C -1.169 174.976 176.117 0.047 0.000 1.140 330 I CA -0.981 60.361 61.300 0.071 0.000 1.021 330 I CB 2.590 40.630 38.000 0.067 0.000 1.233 330 I HN 0.009 nan 8.210 nan 0.000 0.427 331 C N 7.695 127.019 119.300 0.041 0.000 2.322 331 C HA 0.503 4.960 4.460 -0.006 0.000 0.324 331 C C 0.773 175.788 174.990 0.042 0.000 1.249 331 C CA -0.645 58.395 59.018 0.037 0.000 1.453 331 C CB 0.834 28.590 27.740 0.028 0.000 2.145 331 C HN 0.829 nan 8.230 nan 0.000 0.466 332 M N 4.080 123.709 119.600 0.048 0.000 2.431 332 M HA 0.170 4.646 4.480 -0.006 0.000 0.237 332 M C 1.935 178.277 176.300 0.071 0.000 1.130 332 M CA 0.393 55.727 55.300 0.057 0.000 1.002 332 M CB -0.678 31.954 32.600 0.054 0.000 1.524 332 M HN 0.994 nan 8.290 nan 0.000 0.482 333 G N 1.436 110.278 108.800 0.070 0.000 2.631 333 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.221 333 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.221 333 G C 1.476 176.455 174.900 0.132 0.000 1.095 333 G CA 1.591 46.747 45.100 0.092 0.000 0.727 333 G HN 0.592 nan 8.290 nan 0.000 0.587 334 S N -0.732 115.042 115.700 0.123 0.000 2.559 334 S HA 0.348 4.814 4.470 -0.006 0.000 0.226 334 S C 0.640 175.333 174.600 0.155 0.000 1.000 334 S CA -0.623 57.668 58.200 0.152 0.000 0.948 334 S CB 0.243 63.512 63.200 0.116 0.000 0.870 334 S HN 0.021 nan 8.310 nan 0.000 0.497 335 I N 3.372 124.022 120.570 0.133 0.000 2.379 335 I HA 0.168 4.334 4.170 -0.006 0.000 0.290 335 I C 1.744 177.961 176.117 0.167 0.000 1.063 335 I CA -0.059 61.317 61.300 0.126 0.000 1.351 335 I CB 0.228 38.284 38.000 0.094 0.000 1.410 335 I HN 0.306 nan 8.210 nan 0.000 0.505 336 M N 6.173 125.891 119.600 0.197 0.000 2.110 336 M HA -0.163 4.314 4.480 -0.006 0.000 0.257 336 M C 0.608 177.041 176.300 0.223 0.000 1.071 336 M CA 1.962 57.422 55.300 0.266 0.000 1.096 336 M CB -0.357 32.377 32.600 0.223 0.000 1.300 336 M HN 0.410 nan 8.290 nan 0.000 0.411 337 L N -0.889 120.430 121.223 0.160 0.000 2.366 337 L HA 0.295 4.631 4.340 -0.006 0.000 0.266 337 L C -1.962 174.979 176.870 0.118 0.000 1.010 337 L CA -1.499 53.443 54.840 0.170 0.000 0.879 337 L CB 0.629 42.760 42.059 0.120 0.000 1.228 337 L HN -0.084 nan 8.230 nan 0.000 0.439 338 P HA -0.029 nan 4.420 nan 0.000 0.236 338 P C 0.630 177.974 177.300 0.074 0.000 1.172 338 P CA 0.499 63.645 63.100 0.076 0.000 0.759 338 P CB 0.303 32.039 31.700 0.059 0.000 0.843 339 S N -2.488 113.267 115.700 0.093 0.000 3.382 339 S HA -0.155 4.311 4.470 -0.006 0.000 0.293 339 S C 0.676 175.333 174.600 0.095 0.000 1.262 339 S CA 0.494 58.746 58.200 0.087 0.000 0.969 339 S CB -1.712 61.524 63.200 0.060 0.000 1.136 339 S HN 0.366 nan 8.310 nan 0.000 0.635 340 Q N 0.621 120.480 119.800 0.099 0.000 2.292 340 Q HA 0.245 4.581 4.340 -0.006 0.000 0.247 340 Q C -0.006 176.121 176.000 0.213 0.000 0.911 340 Q CA 0.372 56.239 55.803 0.105 0.000 0.948 340 Q CB -0.297 28.466 28.738 0.042 0.000 1.093 340 Q HN 0.737 nan 8.270 nan 0.000 0.428 341 H N -2.148 116.934 119.070 0.020 0.000 6.341 341 H HA -0.043 4.509 4.556 -0.007 0.000 0.894 341 H C -0.354 174.999 175.328 0.042 0.000 1.980 341 H CA -0.109 55.948 56.048 0.015 0.000 1.391 341 H CB -1.054 28.702 29.762 -0.010 0.000 4.726 341 H HN 0.022 nan 8.280 nan 0.000 0.697 342 T N 1.615 116.215 114.554 0.078 0.000 3.244 342 T HA 0.073 4.419 4.350 -0.006 0.000 0.254 342 T C 0.514 175.202 174.700 -0.019 0.000 1.024 342 T CA -0.406 61.734 62.100 0.067 0.000 0.920 342 T CB -0.068 68.836 68.868 0.060 0.000 1.042 342 T HN 0.342 nan 8.240 nan 0.000 0.572 343 R N 2.744 123.191 120.500 -0.089 0.000 2.503 343 R HA -0.190 4.146 4.340 -0.006 0.000 0.252 343 R C 0.105 176.352 176.300 -0.089 0.000 0.890 343 R CA 0.455 56.471 56.100 -0.140 0.000 0.732 343 R CB -1.365 28.842 30.300 -0.155 0.000 1.838 343 R HN 0.648 nan 8.270 nan 0.000 0.533 344 K N 2.334 122.692 120.400 -0.069 0.000 2.344 344 K HA 0.147 4.463 4.320 -0.006 0.000 0.260 344 K C -1.651 174.917 176.600 -0.053 0.000 0.988 344 K CA -0.972 55.283 56.287 -0.052 0.000 0.909 344 K CB 0.255 32.735 32.500 -0.033 0.000 0.968 344 K HN 0.162 nan 8.250 nan 0.000 0.505 345 P HA 0.106 nan 4.420 nan 0.000 0.238 345 P C -1.120 176.166 177.300 -0.023 0.000 1.794 345 P CA 0.170 63.248 63.100 -0.038 0.000 1.088 345 P CB 0.368 32.043 31.700 -0.041 0.000 1.923 346 E N 0.595 120.782 120.200 -0.021 0.000 2.390 346 E HA 0.244 4.590 4.350 -0.006 0.000 0.242 346 E C -0.499 176.098 176.600 -0.005 0.000 0.907 346 E CA -0.844 55.550 56.400 -0.010 0.000 0.884 346 E CB 0.324 30.018 29.700 -0.009 0.000 1.788 346 E HN 0.100 nan 8.360 nan 0.000 0.427 347 D N 0.280 120.681 120.400 0.001 0.000 2.192 347 D HA 0.176 4.813 4.640 -0.006 0.000 0.238 347 D C 0.274 176.574 176.300 -0.001 0.000 1.348 347 D CA 0.460 54.464 54.000 0.006 0.000 0.938 347 D CB 0.323 41.129 40.800 0.010 0.000 1.256 347 D HN 0.279 nan 8.370 nan 0.000 0.529 348 V N -3.919 115.998 119.914 0.005 0.000 3.084 348 V HA 0.568 4.684 4.120 -0.006 0.000 0.311 348 V C -0.361 175.740 176.094 0.011 0.000 1.311 348 V CA -1.347 60.953 62.300 -0.000 0.000 1.062 348 V CB 1.271 33.094 31.823 -0.001 0.000 1.113 348 V HN 0.270 nan 8.190 nan 0.000 0.468 349 R N 0.919 121.427 120.500 0.014 0.000 2.583 349 R HA 0.289 4.626 4.340 -0.006 0.000 0.274 349 R C 0.109 176.431 176.300 0.037 0.000 0.998 349 R CA 0.334 56.452 56.100 0.030 0.000 1.081 349 R CB -0.357 29.967 30.300 0.040 0.000 0.940 349 R HN 0.901 nan 8.270 nan 0.000 0.413 350 T N 2.225 116.803 114.554 0.041 0.000 2.934 350 T HA 0.148 4.494 4.350 -0.006 0.000 0.283 350 T C 1.441 176.172 174.700 0.052 0.000 1.005 350 T CA -0.651 61.473 62.100 0.040 0.000 1.041 350 T CB 1.175 70.063 68.868 0.034 0.000 1.042 350 T HN 0.373 nan 8.240 nan 0.000 0.505 351 K N 1.051 121.479 120.400 0.047 0.000 2.173 351 K HA -0.175 4.141 4.320 -0.006 0.000 0.207 351 K C 1.396 178.035 176.600 0.064 0.000 1.046 351 K CA 1.515 57.832 56.287 0.051 0.000 0.929 351 K CB 0.065 32.583 32.500 0.029 0.000 0.720 351 K HN 0.496 nan 8.250 nan 0.000 0.453 352 D N 0.774 121.208 120.400 0.057 0.000 2.087 352 D HA -0.133 4.503 4.640 -0.006 0.000 0.201 352 D C 2.041 178.390 176.300 0.082 0.000 0.980 352 D CA 1.230 55.270 54.000 0.068 0.000 0.849 352 D CB -0.270 40.558 40.800 0.048 0.000 1.001 352 D HN 0.280 nan 8.370 nan 0.000 0.452 353 Q N 0.336 120.174 119.800 0.063 0.000 2.173 353 Q HA -0.189 4.147 4.340 -0.006 0.000 0.208 353 Q C 2.257 178.298 176.000 0.068 0.000 0.989 353 Q CA 0.951 56.788 55.803 0.057 0.000 0.872 353 Q CB -0.284 28.483 28.738 0.048 0.000 0.909 353 Q HN 0.178 nan 8.270 nan 0.000 0.420 354 L N 0.226 121.502 121.223 0.088 0.000 2.046 354 L HA -0.136 4.200 4.340 -0.006 0.000 0.208 354 L C 2.080 179.023 176.870 0.121 0.000 1.077 354 L CA 1.615 56.521 54.840 0.111 0.000 0.747 354 L CB -0.623 41.515 42.059 0.131 0.000 0.896 354 L HN 0.146 nan 8.230 nan 0.000 0.432 355 F N 1.811 121.744 119.950 -0.029 0.000 2.084 355 F HA -0.020 4.503 4.527 -0.006 0.000 0.296 355 F C -0.550 175.233 175.800 -0.029 0.000 1.111 355 F CA 1.119 59.078 58.000 -0.068 0.000 1.224 355 F CB -1.954 37.004 39.000 -0.069 0.000 0.991 355 F HN 0.161 nan 8.300 nan 0.000 0.471 356 P HA -0.240 nan 4.420 nan 0.000 0.216 356 P C 2.249 179.426 177.300 -0.204 0.000 1.154 356 P CA 1.948 64.891 63.100 -0.263 0.000 0.865 356 P CB -0.303 31.349 31.700 -0.079 0.000 0.789 357 L N -0.862 120.311 121.223 -0.084 0.000 2.046 357 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 357 L C 2.807 179.695 176.870 0.029 0.000 1.077 357 L CA 1.646 56.483 54.840 -0.004 0.000 0.747 357 L CB -1.141 40.945 42.059 0.045 0.000 0.896 357 L HN -0.038 nan 8.230 nan 0.000 0.432 358 A N 0.151 122.949 122.820 -0.037 0.000 1.873 358 A HA -0.249 4.067 4.320 -0.006 0.000 0.215 358 A C 2.375 179.919 177.584 -0.067 0.000 1.186 358 A CA 1.910 53.957 52.037 0.017 0.000 0.616 358 A CB -0.458 18.428 19.000 -0.190 0.000 0.823 358 A HN 0.330 nan 8.150 nan 0.000 0.442 359 K N 0.041 120.181 120.400 -0.433 0.000 2.020 359 K HA -0.272 4.045 4.320 -0.006 0.000 0.212 359 K C 2.110 178.649 176.600 -0.102 0.000 1.050 359 K CA 2.033 58.079 56.287 -0.402 0.000 0.929 359 K CB -0.284 31.799 32.500 -0.695 0.000 0.714 359 K HN 0.633 nan 8.250 nan 0.000 0.443 360 E N -0.304 119.862 120.200 -0.057 0.000 2.033 360 E HA -0.258 4.089 4.350 -0.006 0.000 0.199 360 E C 1.977 178.659 176.600 0.137 0.000 1.011 360 E CA 1.609 58.037 56.400 0.048 0.000 0.815 360 E CB -0.361 29.370 29.700 0.052 0.000 0.755 360 E HN 0.388 nan 8.360 nan 0.000 0.451 361 F N 1.603 121.579 119.950 0.044 0.000 2.065 361 F HA -0.207 4.316 4.527 -0.006 0.000 0.298 361 F C 2.045 177.913 175.800 0.113 0.000 1.112 361 F CA 1.705 59.766 58.000 0.101 0.000 1.212 361 F CB -0.531 38.546 39.000 0.127 0.000 0.975 361 F HN 0.044 nan 8.300 nan 0.000 0.476 362 L N -0.096 121.100 121.223 -0.045 0.000 2.042 362 L HA -0.253 4.083 4.340 -0.006 0.000 0.210 362 L C 2.273 179.132 176.870 -0.019 0.000 1.076 362 L CA 1.612 56.417 54.840 -0.059 0.000 0.749 362 L CB -0.963 41.178 42.059 0.135 0.000 0.893 362 L HN 0.143 nan 8.230 nan 0.000 0.432 363 D N -0.276 120.134 120.400 0.016 0.000 2.117 363 D HA -0.175 4.461 4.640 -0.006 0.000 0.197 363 D C 2.284 178.597 176.300 0.021 0.000 0.987 363 D CA 1.094 55.103 54.000 0.015 0.000 0.829 363 D CB -0.175 40.723 40.800 0.164 0.000 0.961 363 D HN 0.457 nan 8.370 nan 0.000 0.460 364 Q N -0.191 119.608 119.800 -0.002 0.000 2.002 364 Q HA -0.223 4.113 4.340 -0.006 0.000 0.204 364 Q C 2.197 178.056 176.000 -0.235 0.000 0.988 364 Q CA 1.361 57.156 55.803 -0.014 0.000 0.843 364 Q CB -0.462 28.331 28.738 0.090 0.000 0.908 364 Q HN 0.333 nan 8.270 nan 0.000 0.420 365 Y N 0.375 120.263 120.300 -0.686 0.000 2.102 365 Y HA -0.330 4.216 4.550 -0.007 0.000 0.280 365 Y C 1.787 177.206 175.900 -0.801 0.000 1.178 365 Y CA 1.743 59.166 58.100 -1.128 0.000 1.146 365 Y CB -0.514 37.162 38.460 -1.307 0.000 0.968 365 Y HN 0.142 nan 8.280 nan 0.000 0.504 366 Y N -0.663 119.189 120.300 -0.747 0.000 2.373 366 Y HA -0.139 4.409 4.550 -0.005 0.000 0.293 366 Y C 2.667 178.341 175.900 -0.376 0.000 1.129 366 Y CA 1.342 59.023 58.100 -0.699 0.000 1.226 366 Y CB -0.395 37.538 38.460 -0.880 0.000 1.000 366 Y HN 0.075 nan 8.280 nan 0.000 0.549 367 S N -0.496 115.171 115.700 -0.056 0.000 2.368 367 S HA -0.205 4.261 4.470 -0.006 0.000 0.224 367 S C 2.238 176.784 174.600 -0.088 0.000 1.029 367 S CA 1.388 59.625 58.200 0.063 0.000 0.988 367 S CB -0.629 62.617 63.200 0.077 0.000 0.838 367 S HN 0.596 nan 8.310 nan 0.000 0.462 368 S N 3.082 118.670 115.700 -0.187 0.000 2.370 368 S HA -0.100 4.367 4.470 -0.006 0.000 0.226 368 S C 1.834 176.321 174.600 -0.189 0.000 1.033 368 S CA 1.386 59.499 58.200 -0.145 0.000 1.011 368 S CB -0.951 62.181 63.200 -0.113 0.000 0.852 368 S HN 0.770 nan 8.310 nan 0.000 0.457 369 I N -2.479 117.867 120.570 -0.374 0.000 3.735 369 I HA 0.294 4.460 4.170 -0.006 0.000 0.310 369 I C -0.373 175.640 176.117 -0.173 0.000 1.270 369 I CA -0.141 60.974 61.300 -0.308 0.000 1.207 369 I CB -0.241 37.452 38.000 -0.512 0.000 1.013 369 I HN -0.102 nan 8.210 nan 0.000 0.452 370 K N 2.356 122.685 120.400 -0.118 0.000 3.181 370 K HA -0.124 4.192 4.320 -0.006 0.000 0.269 370 K C -0.394 176.208 176.600 0.003 0.000 1.097 370 K CA 0.493 56.759 56.287 -0.036 0.000 0.783 370 K CB -1.783 30.700 32.500 -0.028 0.000 1.267 370 K HN 0.647 nan 8.250 nan 0.000 0.484 371 R N -0.048 120.468 120.500 0.027 0.000 2.635 371 R HA 0.167 4.503 4.340 -0.006 0.000 0.393 371 R C -0.213 176.174 176.300 0.146 0.000 1.070 371 R CA -0.498 55.661 56.100 0.097 0.000 1.118 371 R CB 0.010 30.389 30.300 0.133 0.000 1.341 371 R HN 0.098 nan 8.270 nan 0.000 0.628 372 F N 1.325 121.288 119.950 0.022 0.000 2.502 372 F HA 0.259 4.783 4.527 -0.006 0.000 0.371 372 F C 1.416 177.310 175.800 0.157 0.000 1.083 372 F CA 1.687 59.725 58.000 0.063 0.000 1.174 372 F CB 0.704 39.715 39.000 0.018 0.000 1.096 372 F HN 0.624 nan 8.300 nan 0.000 0.545 373 G N 2.992 111.792 108.800 0.000 0.000 2.199 373 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.254 373 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.254 373 G C 0.455 175.299 174.900 -0.093 0.000 0.982 373 G CA 0.283 45.307 45.100 -0.126 0.000 0.632 373 G HN 1.149 nan 8.290 nan 0.000 0.529 374 S N -0.022 115.668 115.700 -0.017 0.000 2.580 374 S HA 0.310 4.776 4.470 -0.006 0.000 0.261 374 S C 1.459 176.008 174.600 -0.085 0.000 1.366 374 S CA 0.903 59.089 58.200 -0.023 0.000 0.996 374 S CB 1.284 64.498 63.200 0.023 0.000 0.902 374 S HN 0.463 nan 8.310 nan 0.000 0.566 375 K N 0.976 121.340 120.400 -0.059 0.000 2.032 375 K HA -0.178 4.138 4.320 -0.006 0.000 0.209 375 K C 2.437 178.985 176.600 -0.087 0.000 1.048 375 K CA 1.480 57.723 56.287 -0.073 0.000 0.927 375 K CB -1.038 31.439 32.500 -0.038 0.000 0.712 375 K HN 0.800 nan 8.250 nan 0.000 0.441 376 A N 0.761 123.555 122.820 -0.044 0.000 1.927 376 A HA -0.271 4.045 4.320 -0.006 0.000 0.220 376 A C 2.037 179.513 177.584 -0.180 0.000 1.185 376 A CA 2.063 54.094 52.037 -0.010 0.000 0.639 376 A CB -0.993 18.077 19.000 0.117 0.000 0.820 376 A HN 0.651 nan 8.150 nan 0.000 0.451 377 H N -1.354 117.360 119.070 -0.593 0.000 2.276 377 H HA -0.134 4.419 4.556 -0.005 0.000 0.301 377 H C 2.135 177.101 175.328 -0.603 0.000 1.073 377 H CA 1.480 56.822 56.048 -1.177 0.000 1.311 377 H CB -0.093 29.051 29.762 -1.030 0.000 1.379 377 H HN 0.355 nan 8.280 nan 0.000 0.494 378 M N 1.223 120.574 119.600 -0.415 0.000 2.106 378 M HA -0.176 4.300 4.480 -0.006 0.000 0.259 378 M C 1.693 177.878 176.300 -0.192 0.000 1.068 378 M CA 1.202 56.291 55.300 -0.352 0.000 1.100 378 M CB -1.052 31.394 32.600 -0.257 0.000 1.351 378 M HN 0.356 nan 8.290 nan 0.000 0.404 379 D N 0.092 120.409 120.400 -0.138 0.000 2.103 379 D HA -0.201 4.435 4.640 -0.006 0.000 0.190 379 D C 2.114 178.395 176.300 -0.032 0.000 0.997 379 D CA 1.617 55.576 54.000 -0.068 0.000 0.833 379 D CB -0.454 40.326 40.800 -0.035 0.000 0.961 379 D HN 0.232 nan 8.370 nan 0.000 0.447 380 R N 0.391 120.887 120.500 -0.007 0.000 2.193 380 R HA 0.011 4.348 4.340 -0.006 0.000 0.229 380 R C 2.241 178.583 176.300 0.070 0.000 1.110 380 R CA 0.575 56.716 56.100 0.069 0.000 0.988 380 R CB -0.516 29.887 30.300 0.172 0.000 0.871 380 R HN 0.215 nan 8.270 nan 0.000 0.458 381 L N -0.426 120.813 121.223 0.026 0.000 2.072 381 L HA -0.078 4.259 4.340 -0.006 0.000 0.205 381 L C 2.204 179.107 176.870 0.055 0.000 1.079 381 L CA 1.527 56.419 54.840 0.087 0.000 0.752 381 L CB -0.272 41.787 42.059 0.000 0.000 0.906 381 L HN 0.235 nan 8.230 nan 0.000 0.436 382 E N 0.143 120.324 120.200 -0.032 0.000 2.072 382 E HA -0.248 4.098 4.350 -0.006 0.000 0.190 382 E C 1.987 178.536 176.600 -0.086 0.000 0.982 382 E CA 1.121 57.469 56.400 -0.087 0.000 0.803 382 E CB 0.086 29.739 29.700 -0.078 0.000 0.755 382 E HN 0.361 nan 8.360 nan 0.000 0.453 383 E N -0.323 119.857 120.200 -0.034 0.000 2.038 383 E HA -0.195 4.151 4.350 -0.006 0.000 0.195 383 E C 1.949 178.541 176.600 -0.012 0.000 1.000 383 E CA 1.824 58.218 56.400 -0.010 0.000 0.803 383 E CB -0.012 29.707 29.700 0.031 0.000 0.750 383 E HN 0.186 nan 8.360 nan 0.000 0.448 384 V N 1.926 121.846 119.914 0.010 0.000 2.358 384 V HA -0.258 3.858 4.120 -0.006 0.000 0.246 384 V C 2.429 178.428 176.094 -0.159 0.000 1.047 384 V CA 1.910 64.193 62.300 -0.028 0.000 1.035 384 V CB -1.016 30.788 31.823 -0.032 0.000 0.658 384 V HN 0.404 nan 8.190 nan 0.000 0.452 385 N N 0.862 119.399 118.700 -0.272 0.000 2.061 385 N HA -0.225 4.511 4.740 -0.006 0.000 0.193 385 N C 1.772 177.035 175.510 -0.411 0.000 1.030 385 N CA 1.899 54.515 53.050 -0.723 0.000 0.856 385 N CB -0.222 37.801 38.487 -0.774 0.000 1.023 385 N HN 0.466 nan 8.380 nan 0.000 0.424 386 K N 0.076 120.339 120.400 -0.228 0.000 2.062 386 K HA -0.088 4.228 4.320 -0.006 0.000 0.205 386 K C 1.951 178.497 176.600 -0.089 0.000 1.051 386 K CA 0.921 57.122 56.287 -0.143 0.000 0.941 386 K CB -0.195 32.249 32.500 -0.092 0.000 0.719 386 K HN 0.375 nan 8.250 nan 0.000 0.440 387 E N 1.171 121.339 120.200 -0.053 0.000 2.130 387 E HA -0.215 4.131 4.350 -0.006 0.000 0.196 387 E C 1.895 178.507 176.600 0.019 0.000 0.998 387 E CA 1.165 57.573 56.400 0.012 0.000 0.806 387 E CB -0.012 29.734 29.700 0.076 0.000 0.738 387 E HN 0.259 nan 8.360 nan 0.000 0.459 388 I N 0.652 121.207 120.570 -0.026 0.000 2.286 388 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 388 I C 2.494 178.598 176.117 -0.022 0.000 1.104 388 I CA 0.649 61.946 61.300 -0.005 0.000 1.397 388 I CB -0.273 37.703 38.000 -0.040 0.000 1.072 388 I HN 0.085 nan 8.210 nan 0.000 0.417 389 E N 1.088 121.247 120.200 -0.068 0.000 2.070 389 E HA -0.211 4.135 4.350 -0.006 0.000 0.197 389 E C 2.379 178.963 176.600 -0.026 0.000 1.004 389 E CA 2.124 58.489 56.400 -0.057 0.000 0.805 389 E CB -0.129 29.520 29.700 -0.085 0.000 0.744 389 E HN 0.554 nan 8.360 nan 0.000 0.451 390 S N -0.220 115.468 115.700 -0.019 0.000 2.356 390 S HA -0.086 4.380 4.470 -0.006 0.000 0.219 390 S C 2.214 176.822 174.600 0.012 0.000 1.036 390 S CA 1.619 59.816 58.200 -0.004 0.000 0.965 390 S CB -0.613 62.585 63.200 -0.003 0.000 0.864 390 S HN 0.333 nan 8.310 nan 0.000 0.471 391 T N -1.594 112.975 114.554 0.025 0.000 3.065 391 T HA 0.251 4.597 4.350 -0.006 0.000 0.252 391 T C 0.694 175.421 174.700 0.046 0.000 1.099 391 T CA 0.554 62.678 62.100 0.040 0.000 1.063 391 T CB -0.524 68.378 68.868 0.057 0.000 0.948 391 T HN 0.359 nan 8.240 nan 0.000 0.506 392 S N 0.254 115.981 115.700 0.045 0.000 3.672 392 S HA -0.108 4.358 4.470 -0.006 0.000 0.319 392 S C 0.207 174.855 174.600 0.080 0.000 1.151 392 S CA 0.915 59.145 58.200 0.050 0.000 0.911 392 S CB -2.432 60.791 63.200 0.038 0.000 0.939 392 S HN 1.226 nan 8.310 nan 0.000 0.524 393 T N -0.974 113.652 114.554 0.119 0.000 2.640 393 T HA 0.514 4.860 4.350 -0.006 0.000 0.279 393 T C -1.760 173.127 174.700 0.312 0.000 1.995 393 T CA -0.026 62.193 62.100 0.198 0.000 0.943 393 T CB 0.518 69.449 68.868 0.106 0.000 2.141 393 T HN 1.161 nan 8.240 nan 0.000 0.444 394 Y N -0.732 119.590 120.300 0.037 0.000 2.871 394 Y HA 0.816 5.362 4.550 -0.006 0.000 0.331 394 Y C -1.781 174.152 175.900 0.055 0.000 1.378 394 Y CA -1.299 56.833 58.100 0.052 0.000 1.079 394 Y CB 0.811 39.318 38.460 0.079 0.000 1.441 394 Y HN 0.600 nan 8.280 nan 0.000 0.446 395 Q N 1.752 121.504 119.800 -0.080 0.000 2.394 395 Q HA 0.551 4.888 4.340 -0.006 0.000 0.273 395 Q C -1.402 174.518 176.000 -0.132 0.000 1.089 395 Q CA -0.920 54.794 55.803 -0.148 0.000 0.812 395 Q CB 3.298 32.032 28.738 -0.006 0.000 1.353 395 Q HN 0.750 nan 8.270 nan 0.000 0.438 396 L N 1.190 122.345 121.223 -0.113 0.000 2.325 396 L HA 0.439 4.775 4.340 -0.006 0.000 0.279 396 L C 0.572 177.445 176.870 0.005 0.000 1.054 396 L CA -0.684 54.147 54.840 -0.015 0.000 0.804 396 L CB 0.855 42.916 42.059 0.003 0.000 1.200 396 L HN 0.264 nan 8.230 nan 0.000 0.436 397 K N 1.097 121.504 120.400 0.011 0.000 2.180 397 K HA 0.051 4.367 4.320 -0.006 0.000 0.251 397 K C 0.088 176.659 176.600 -0.048 0.000 1.014 397 K CA -0.560 55.717 56.287 -0.017 0.000 0.913 397 K CB 0.753 33.235 32.500 -0.030 0.000 1.008 397 K HN 0.488 nan 8.250 nan 0.000 0.490 398 D N 0.642 121.017 120.400 -0.041 0.000 2.149 398 D HA -0.165 4.471 4.640 -0.006 0.000 0.198 398 D C 1.815 178.082 176.300 -0.054 0.000 0.990 398 D CA 1.922 55.893 54.000 -0.047 0.000 0.839 398 D CB -0.157 40.624 40.800 -0.031 0.000 0.948 398 D HN 0.715 nan 8.370 nan 0.000 0.460 399 T N -1.304 113.207 114.554 -0.072 0.000 2.821 399 T HA -0.121 4.225 4.350 -0.006 0.000 0.267 399 T C 1.661 176.251 174.700 -0.183 0.000 1.046 399 T CA 0.975 63.025 62.100 -0.082 0.000 1.139 399 T CB -0.346 68.476 68.868 -0.077 0.000 0.871 399 T HN 0.253 nan 8.240 nan 0.000 0.454 400 E N 0.727 120.745 120.200 -0.303 0.000 2.216 400 E HA 0.099 4.445 4.350 -0.006 0.000 0.192 400 E C 2.038 178.703 176.600 0.107 0.000 0.988 400 E CA 0.422 56.656 56.400 -0.278 0.000 0.834 400 E CB -0.203 29.372 29.700 -0.209 0.000 0.772 400 E HN 0.314 nan 8.360 nan 0.000 0.479 401 L N 1.132 122.357 121.223 0.004 0.000 2.023 401 L HA -0.088 4.248 4.340 -0.006 0.000 0.205 401 L C 2.105 178.961 176.870 -0.023 0.000 1.073 401 L CA 1.380 56.187 54.840 -0.055 0.000 0.745 401 L CB -0.168 41.807 42.059 -0.139 0.000 0.900 401 L HN 0.049 nan 8.230 nan 0.000 0.435 402 I N -1.425 119.146 120.570 0.002 0.000 2.151 402 I HA -0.378 3.788 4.170 -0.006 0.000 0.243 402 I C 2.428 178.628 176.117 0.138 0.000 1.080 402 I CA 2.023 63.343 61.300 0.032 0.000 1.339 402 I CB -0.664 37.355 38.000 0.032 0.000 1.039 402 I HN 0.373 nan 8.210 nan 0.000 0.409 403 Y N 1.864 122.220 120.300 0.092 0.000 2.053 403 Y HA -0.256 4.290 4.550 -0.005 0.000 0.277 403 Y C 2.493 178.539 175.900 0.243 0.000 1.159 403 Y CA 1.897 60.111 58.100 0.189 0.000 1.125 403 Y CB -1.001 37.551 38.460 0.153 0.000 0.969 403 Y HN 0.092 nan 8.280 nan 0.000 0.492 404 G N -0.245 108.744 108.800 0.314 0.000 2.450 404 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.220 404 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.220 404 G C 1.736 176.599 174.900 -0.061 0.000 1.130 404 G CA 1.076 46.248 45.100 0.120 0.000 0.760 404 G HN 0.684 nan 8.290 nan 0.000 0.557 405 A N 0.741 123.531 122.820 -0.050 0.000 1.898 405 A HA 0.065 4.381 4.320 -0.006 0.000 0.216 405 A C 2.287 179.919 177.584 0.080 0.000 1.181 405 A CA 1.759 53.752 52.037 -0.072 0.000 0.620 405 A CB -0.296 18.662 19.000 -0.071 0.000 0.819 405 A HN 0.351 nan 8.150 nan 0.000 0.442 406 K N -1.361 119.145 120.400 0.176 0.000 2.211 406 K HA -0.134 4.183 4.320 -0.006 0.000 0.203 406 K C 1.652 178.427 176.600 0.291 0.000 1.050 406 K CA 1.442 57.948 56.287 0.364 0.000 0.945 406 K CB -0.201 32.549 32.500 0.417 0.000 0.732 406 K HN 0.609 nan 8.250 nan 0.000 0.451 407 H N -0.654 118.372 119.070 -0.073 0.000 2.544 407 H HA 0.156 4.708 4.556 -0.006 0.000 0.269 407 H C 1.603 176.820 175.328 -0.185 0.000 0.970 407 H CA 0.716 56.615 56.048 -0.248 0.000 1.219 407 H CB 0.305 29.808 29.762 -0.433 0.000 1.421 407 H HN 0.190 nan 8.280 nan 0.000 0.555 408 A N -0.309 122.454 122.820 -0.096 0.000 2.067 408 A HA -0.118 4.198 4.320 -0.006 0.000 0.217 408 A C 1.775 179.382 177.584 0.038 0.000 1.156 408 A CA 0.767 52.634 52.037 -0.284 0.000 0.683 408 A CB -0.519 17.968 19.000 -0.856 0.000 0.808 408 A HN 0.556 nan 8.150 nan 0.000 0.455 409 W N 0.619 121.920 121.300 0.002 0.000 2.576 409 W HA 0.115 4.771 4.660 -0.007 0.000 0.275 409 W C 2.025 178.497 176.519 -0.078 0.000 1.241 409 W CA 0.738 58.121 57.345 0.063 0.000 1.328 409 W CB -0.324 29.174 29.460 0.064 0.000 1.092 409 W HN 0.290 nan 8.180 nan 0.000 0.586 410 R N 0.429 120.835 120.500 -0.158 0.000 2.148 410 R HA -0.092 4.245 4.340 -0.006 0.000 0.227 410 R C 0.803 176.897 176.300 -0.343 0.000 1.103 410 R CA 1.370 57.141 56.100 -0.548 0.000 0.983 410 R CB -0.299 29.276 30.300 -1.209 0.000 0.874 410 R HN 0.033 nan 8.270 nan 0.000 0.451 411 N N 0.010 118.583 118.700 -0.211 0.000 2.235 411 N HA 0.069 4.805 4.740 -0.006 0.000 0.209 411 N C -0.764 174.685 175.510 -0.101 0.000 1.122 411 N CA 0.189 53.140 53.050 -0.164 0.000 0.845 411 N CB 1.376 39.779 38.487 -0.140 0.000 1.004 411 N HN 0.078 nan 8.380 nan 0.000 0.499 412 A N 0.964 123.773 122.820 -0.018 0.000 2.807 412 A HA 0.248 4.565 4.320 -0.006 0.000 0.307 412 A C 1.413 178.969 177.584 -0.047 0.000 1.532 412 A CA -0.434 51.602 52.037 -0.002 0.000 1.215 412 A CB -0.233 18.830 19.000 0.105 0.000 1.127 412 A HN 0.236 nan 8.150 nan 0.000 0.543 413 S N 2.406 118.042 115.700 -0.107 0.000 2.420 413 S HA -0.236 4.230 4.470 -0.006 0.000 0.237 413 S C 1.529 176.084 174.600 -0.076 0.000 1.023 413 S CA 1.435 59.578 58.200 -0.095 0.000 0.991 413 S CB -0.286 62.826 63.200 -0.147 0.000 0.792 413 S HN 0.763 nan 8.310 nan 0.000 0.488 414 R N -0.277 120.140 120.500 -0.139 0.000 2.313 414 R HA 0.248 4.584 4.340 -0.006 0.000 0.199 414 R C 0.306 176.604 176.300 -0.003 0.000 0.958 414 R CA 0.049 56.094 56.100 -0.091 0.000 1.047 414 R CB -0.269 29.778 30.300 -0.422 0.000 0.955 414 R HN 0.436 nan 8.270 nan 0.000 0.481 415 C N 0.218 119.486 119.300 -0.053 0.000 2.307 415 C HA 0.250 4.706 4.460 -0.006 0.000 0.340 415 C C 1.780 176.626 174.990 -0.241 0.000 1.275 415 C CA -0.689 58.298 59.018 -0.052 0.000 1.811 415 C CB 0.973 28.758 27.740 0.075 0.000 2.372 415 C HN 0.273 nan 8.230 nan 0.000 0.531 416 V N 5.776 125.502 119.914 -0.314 0.000 3.608 416 V HA 0.278 4.394 4.120 -0.006 0.000 0.269 416 V C 1.638 177.575 176.094 -0.261 0.000 1.245 416 V CA 1.830 63.758 62.300 -0.620 0.000 1.138 416 V CB 0.039 31.598 31.823 -0.439 0.000 0.841 416 V HN 1.080 nan 8.190 nan 0.000 0.451 417 G N -0.452 108.294 108.800 -0.090 0.000 3.284 417 G HA2 0.061 4.017 3.960 -0.006 0.000 0.236 417 G HA3 0.061 4.017 3.960 -0.006 0.000 0.236 417 G C 1.169 176.037 174.900 -0.053 0.000 1.158 417 G CA -0.347 44.741 45.100 -0.019 0.000 0.774 417 G HN 0.440 nan 8.290 nan 0.000 0.545 418 R N -0.041 120.377 120.500 -0.137 0.000 2.377 418 R HA 0.112 4.449 4.340 -0.006 0.000 0.207 418 R C 1.788 177.535 176.300 -0.921 0.000 1.075 418 R CA 0.144 55.907 56.100 -0.561 0.000 1.035 418 R CB -0.163 29.961 30.300 -0.294 0.000 0.857 418 R HN 0.420 nan 8.270 nan 0.000 0.475 419 I N 0.567 120.774 120.570 -0.604 0.000 2.928 419 I HA -0.178 3.988 4.170 -0.006 0.000 0.266 419 I C 1.170 177.091 176.117 -0.327 0.000 1.234 419 I CA 0.979 62.001 61.300 -0.464 0.000 1.483 419 I CB 0.220 38.172 38.000 -0.081 0.000 1.097 419 I HN 0.186 nan 8.210 nan 0.000 0.455 420 Q N 0.516 120.074 119.800 -0.402 0.000 2.360 420 Q HA -0.089 4.247 4.340 -0.006 0.000 0.202 420 Q C 1.622 177.110 176.000 -0.853 0.000 0.915 420 Q CA 0.250 55.832 55.803 -0.369 0.000 0.943 420 Q CB -0.188 28.523 28.738 -0.045 0.000 1.064 420 Q HN 0.747 nan 8.270 nan 0.000 0.511 421 W N 1.477 121.935 121.300 -1.403 0.000 2.305 421 W HA -0.270 4.386 4.660 -0.007 0.000 0.308 421 W C 1.334 177.517 176.519 -0.561 0.000 1.226 421 W CA 1.722 58.123 57.345 -1.574 0.000 1.253 421 W CB -1.301 27.481 29.460 -1.129 0.000 1.146 421 W HN 0.175 nan 8.180 nan 0.000 0.507 422 S N 0.596 115.334 115.700 -1.604 0.000 2.481 422 S HA -0.075 4.391 4.470 -0.006 0.000 0.231 422 S C 1.048 175.339 174.600 -0.514 0.000 0.996 422 S CA 0.861 58.251 58.200 -1.350 0.000 0.942 422 S CB -0.382 61.939 63.200 -1.466 0.000 0.768 422 S HN 0.318 nan 8.310 nan 0.000 0.520 423 K N 0.996 121.215 120.400 -0.302 0.000 2.290 423 K HA 0.489 4.805 4.320 -0.006 0.000 0.250 423 K C -1.407 175.268 176.600 0.125 0.000 1.092 423 K CA -0.637 55.611 56.287 -0.066 0.000 1.006 423 K CB 0.208 32.699 32.500 -0.015 0.000 1.549 423 K HN 0.257 nan 8.250 nan 0.000 0.436 424 L N 2.804 124.083 121.223 0.093 0.000 2.436 424 L HA 0.372 4.708 4.340 -0.006 0.000 0.268 424 L C -1.465 175.379 176.870 -0.043 0.000 0.974 424 L CA -0.432 54.475 54.840 0.112 0.000 0.826 424 L CB 2.023 44.217 42.059 0.226 0.000 1.291 424 L HN 0.417 nan 8.230 nan 0.000 0.406 425 Q N 3.390 123.107 119.800 -0.139 0.000 2.360 425 Q HA 0.543 4.879 4.340 -0.006 0.000 0.254 425 Q C -1.557 174.062 176.000 -0.635 0.000 0.975 425 Q CA -0.316 55.262 55.803 -0.375 0.000 0.912 425 Q CB 1.101 29.600 28.738 -0.399 0.000 1.212 425 Q HN 0.522 nan 8.270 nan 0.000 0.452 426 V N 5.601 125.217 119.914 -0.498 0.000 2.465 426 V HA 0.409 4.525 4.120 -0.006 0.000 0.279 426 V C -0.233 175.580 176.094 -0.468 0.000 1.045 426 V CA -0.328 61.713 62.300 -0.431 0.000 0.938 426 V CB 0.560 32.251 31.823 -0.220 0.000 0.986 426 V HN 0.702 nan 8.190 nan 0.000 0.467 427 F N 2.555 122.349 119.950 -0.259 0.000 2.359 427 F HA 0.283 4.806 4.527 -0.007 0.000 0.370 427 F C 0.547 176.136 175.800 -0.351 0.000 1.077 427 F CA -0.833 56.999 58.000 -0.280 0.000 1.136 427 F CB 1.091 39.913 39.000 -0.296 0.000 1.387 427 F HN 0.504 nan 8.300 nan 0.000 0.468 428 D N 3.271 123.613 120.400 -0.097 0.000 2.389 428 D HA 0.089 4.725 4.640 -0.006 0.000 0.263 428 D C 0.333 176.432 176.300 -0.335 0.000 1.255 428 D CA 0.368 54.244 54.000 -0.207 0.000 0.914 428 D CB 1.347 42.078 40.800 -0.115 0.000 1.116 428 D HN 0.596 nan 8.370 nan 0.000 0.502 429 A N 4.793 127.253 122.820 -0.600 0.000 2.606 429 A HA 0.140 4.456 4.320 -0.006 0.000 0.290 429 A C 1.720 179.031 177.584 -0.455 0.000 1.174 429 A CA -0.399 51.055 52.037 -0.972 0.000 0.958 429 A CB 0.142 18.003 19.000 -1.897 0.000 1.194 429 A HN 0.585 nan 8.150 nan 0.000 0.526 430 R N 0.600 120.946 120.500 -0.257 0.000 2.249 430 R HA -0.151 4.185 4.340 -0.006 0.000 0.230 430 R C 0.923 177.193 176.300 -0.049 0.000 1.121 430 R CA 1.533 57.556 56.100 -0.127 0.000 0.997 430 R CB -0.158 30.108 30.300 -0.056 0.000 0.867 430 R HN 0.747 nan 8.270 nan 0.000 0.465 431 D N -0.964 119.442 120.400 0.010 0.000 2.355 431 D HA -0.060 4.577 4.640 -0.006 0.000 0.218 431 D C 0.458 176.861 176.300 0.171 0.000 1.004 431 D CA -0.138 53.920 54.000 0.097 0.000 0.880 431 D CB -0.190 40.685 40.800 0.125 0.000 0.911 431 D HN 0.005 nan 8.370 nan 0.000 0.528 432 C N 0.871 120.295 119.300 0.206 0.000 2.679 432 C HA 0.377 4.834 4.460 -0.006 0.000 0.417 432 C C 1.766 176.959 174.990 0.338 0.000 1.302 432 C CA 1.016 60.235 59.018 0.335 0.000 1.973 432 C CB 0.060 28.061 27.740 0.435 0.000 2.715 432 C HN 0.633 nan 8.230 nan 0.000 0.628 433 T N -0.382 114.413 114.554 0.401 0.000 3.131 433 T HA 0.262 4.608 4.350 -0.006 0.000 0.283 433 T C 0.110 174.995 174.700 0.308 0.000 0.906 433 T CA 0.552 62.902 62.100 0.416 0.000 0.882 433 T CB -0.198 68.820 68.868 0.250 0.000 1.208 433 T HN 0.914 nan 8.240 nan 0.000 0.561 434 T N -1.773 112.956 114.554 0.292 0.000 2.865 434 T HA 0.806 5.152 4.350 -0.006 0.000 0.294 434 T C 1.340 176.142 174.700 0.170 0.000 1.119 434 T CA -0.199 62.015 62.100 0.190 0.000 1.007 434 T CB 1.360 70.341 68.868 0.188 0.000 1.225 434 T HN 0.102 nan 8.240 nan 0.000 0.515 435 A N -0.213 122.690 122.820 0.140 0.000 2.015 435 A HA 0.013 4.329 4.320 -0.006 0.000 0.219 435 A C 1.887 179.420 177.584 -0.085 0.000 1.163 435 A CA 1.528 53.617 52.037 0.087 0.000 0.646 435 A CB -1.257 17.869 19.000 0.209 0.000 0.806 435 A HN 0.970 nan 8.150 nan 0.000 0.448 436 H N -1.027 118.074 119.070 0.051 0.000 2.403 436 H HA 0.092 4.644 4.556 -0.007 0.000 0.298 436 H C 2.362 177.670 175.328 -0.033 0.000 1.059 436 H CA 1.243 57.260 56.048 -0.052 0.000 1.363 436 H CB -0.159 29.665 29.762 0.104 0.000 1.410 436 H HN 0.462 nan 8.280 nan 0.000 0.528 437 G N 0.038 108.942 108.800 0.174 0.000 2.402 437 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.216 437 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.216 437 G C 1.624 176.654 174.900 0.217 0.000 1.162 437 G CA 0.724 45.925 45.100 0.170 0.000 0.777 437 G HN 0.256 nan 8.290 nan 0.000 0.539 438 M N -0.457 119.226 119.600 0.140 0.000 2.080 438 M HA 0.003 4.480 4.480 -0.006 0.000 0.260 438 M C 2.333 178.640 176.300 0.012 0.000 1.068 438 M CA 1.423 56.729 55.300 0.010 0.000 1.109 438 M CB -0.429 31.999 32.600 -0.286 0.000 1.342 438 M HN 0.280 nan 8.290 nan 0.000 0.405 439 F N 1.380 121.100 119.950 -0.384 0.000 2.161 439 F HA -0.277 4.246 4.527 -0.007 0.000 0.300 439 F C 1.990 177.674 175.800 -0.192 0.000 1.089 439 F CA 2.117 59.840 58.000 -0.461 0.000 1.282 439 F CB -0.423 37.931 39.000 -1.078 0.000 1.010 439 F HN 0.198 nan 8.300 nan 0.000 0.485 440 N N -0.837 117.886 118.700 0.040 0.000 2.142 440 N HA -0.229 4.507 4.740 -0.006 0.000 0.186 440 N C 1.905 177.346 175.510 -0.115 0.000 1.023 440 N CA 1.773 54.796 53.050 -0.045 0.000 0.852 440 N CB -0.653 37.813 38.487 -0.035 0.000 0.998 440 N HN 0.497 nan 8.380 nan 0.000 0.424 441 Y N 0.282 120.581 120.300 -0.002 0.000 2.181 441 Y HA -0.060 4.486 4.550 -0.006 0.000 0.288 441 Y C 2.095 177.990 175.900 -0.008 0.000 1.146 441 Y CA 0.934 59.043 58.100 0.015 0.000 1.164 441 Y CB 0.001 38.610 38.460 0.248 0.000 0.982 441 Y HN 0.124 nan 8.280 nan 0.000 0.515 442 I N -1.416 119.254 120.570 0.166 0.000 2.202 442 I HA -0.359 3.807 4.170 -0.006 0.000 0.242 442 I C 2.311 178.350 176.117 -0.131 0.000 1.091 442 I CA 0.966 62.278 61.300 0.020 0.000 1.368 442 I CB -0.549 37.392 38.000 -0.099 0.000 1.058 442 I HN 0.310 nan 8.210 nan 0.000 0.410 443 C N 0.989 120.083 119.300 -0.342 0.000 2.413 443 C HA -0.152 4.304 4.460 -0.006 0.000 0.277 443 C C 2.569 177.479 174.990 -0.133 0.000 1.265 443 C CA 0.902 59.724 59.018 -0.326 0.000 1.752 443 C CB -1.489 25.974 27.740 -0.461 0.000 1.998 443 C HN 0.556 nan 8.230 nan 0.000 0.489 444 N N -0.352 118.278 118.700 -0.117 0.000 2.244 444 N HA -0.117 4.619 4.740 -0.006 0.000 0.183 444 N C 1.445 176.941 175.510 -0.023 0.000 1.016 444 N CA 1.214 54.197 53.050 -0.112 0.000 0.866 444 N CB -0.718 37.630 38.487 -0.232 0.000 0.980 444 N HN 0.768 nan 8.380 nan 0.000 0.430 445 H N 0.183 119.207 119.070 -0.077 0.000 2.307 445 H HA 0.035 4.587 4.556 -0.006 0.000 0.303 445 H C 1.772 177.191 175.328 0.152 0.000 1.073 445 H CA 1.168 57.292 56.048 0.127 0.000 1.338 445 H CB 0.203 30.051 29.762 0.143 0.000 1.389 445 H HN -0.126 nan 8.280 nan 0.000 0.503 446 V N 1.247 121.287 119.914 0.209 0.000 2.324 446 V HA -0.277 3.840 4.120 -0.006 0.000 0.250 446 V C 2.447 178.608 176.094 0.112 0.000 1.060 446 V CA 2.263 64.614 62.300 0.085 0.000 1.042 446 V CB -0.517 31.274 31.823 -0.054 0.000 0.650 446 V HN 0.406 nan 8.190 nan 0.000 0.450 447 K N -1.151 119.309 120.400 0.099 0.000 2.062 447 K HA -0.191 4.126 4.320 -0.006 0.000 0.205 447 K C 2.259 178.936 176.600 0.128 0.000 1.051 447 K CA 1.478 57.814 56.287 0.081 0.000 0.941 447 K CB -0.250 32.280 32.500 0.050 0.000 0.719 447 K HN 0.516 nan 8.250 nan 0.000 0.440 448 Y N 0.835 121.198 120.300 0.106 0.000 2.145 448 Y HA -0.175 4.371 4.550 -0.006 0.000 0.286 448 Y C 1.944 177.930 175.900 0.143 0.000 1.145 448 Y CA 1.651 59.837 58.100 0.144 0.000 1.148 448 Y CB -0.442 38.179 38.460 0.269 0.000 0.981 448 Y HN 0.116 nan 8.280 nan 0.000 0.507 449 A N -1.006 121.894 122.820 0.134 0.000 1.897 449 A HA -0.124 4.192 4.320 -0.006 0.000 0.215 449 A C 2.206 179.800 177.584 0.017 0.000 1.181 449 A CA 2.033 54.109 52.037 0.066 0.000 0.620 449 A CB -1.249 17.917 19.000 0.276 0.000 0.821 449 A HN 0.483 nan 8.150 nan 0.000 0.443 450 T N -0.059 114.519 114.554 0.040 0.000 2.833 450 T HA -0.136 4.211 4.350 -0.006 0.000 0.269 450 T C 1.042 175.725 174.700 -0.029 0.000 1.054 450 T CA 0.952 63.064 62.100 0.020 0.000 1.135 450 T CB -0.669 68.212 68.868 0.022 0.000 0.869 450 T HN 0.766 nan 8.240 nan 0.000 0.466 451 N N 1.172 119.831 118.700 -0.068 0.000 2.696 451 N HA -0.318 4.418 4.740 -0.006 0.000 0.254 451 N C -0.215 175.256 175.510 -0.064 0.000 0.988 451 N CA 0.524 53.516 53.050 -0.096 0.000 0.775 451 N CB -0.523 37.863 38.487 -0.169 0.000 0.933 451 N HN 0.414 nan 8.380 nan 0.000 0.539 452 K N -3.282 117.092 120.400 -0.043 0.000 3.472 452 K HA -0.251 4.065 4.320 -0.006 0.000 0.315 452 K C 0.966 177.535 176.600 -0.053 0.000 1.320 452 K CA 1.110 57.372 56.287 -0.041 0.000 0.962 452 K CB -1.789 30.688 32.500 -0.039 0.000 1.251 452 K HN 0.848 nan 8.250 nan 0.000 0.443 453 G N 0.635 109.402 108.800 -0.054 0.000 2.545 453 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.195 453 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.195 453 G C -0.156 174.700 174.900 -0.074 0.000 1.009 453 G CA 0.013 45.074 45.100 -0.065 0.000 0.703 453 G HN 0.193 nan 8.290 nan 0.000 0.479 454 N N 1.939 120.587 118.700 -0.087 0.000 3.050 454 N HA 0.309 5.045 4.740 -0.006 0.000 0.289 454 N C 0.434 175.876 175.510 -0.114 0.000 1.209 454 N CA -0.164 52.816 53.050 -0.118 0.000 1.154 454 N CB -0.300 38.121 38.487 -0.109 0.000 1.444 454 N HN 0.256 nan 8.380 nan 0.000 0.529 455 L N 2.020 123.190 121.223 -0.088 0.000 2.581 455 L HA -0.056 4.281 4.340 -0.006 0.000 0.299 455 L C 1.011 177.908 176.870 0.045 0.000 1.261 455 L CA 1.170 56.019 54.840 0.015 0.000 0.866 455 L CB 0.145 42.299 42.059 0.158 0.000 1.113 455 L HN 0.302 nan 8.230 nan 0.000 0.514 456 R N 0.929 121.490 120.500 0.100 0.000 2.744 456 R HA 0.505 4.841 4.340 -0.006 0.000 0.279 456 R C -0.868 175.551 176.300 0.197 0.000 0.977 456 R CA -0.793 55.379 56.100 0.120 0.000 0.906 456 R CB 1.943 32.156 30.300 -0.146 0.000 1.197 456 R HN 0.577 nan 8.270 nan 0.000 0.463 457 S N 0.941 116.773 115.700 0.220 0.000 2.565 457 S HA 0.707 5.173 4.470 -0.006 0.000 0.274 457 S C -0.606 174.011 174.600 0.030 0.000 1.309 457 S CA -0.421 57.823 58.200 0.074 0.000 1.043 457 S CB 1.554 64.760 63.200 0.009 0.000 0.939 457 S HN 0.685 nan 8.310 nan 0.000 0.504 458 A N 2.377 125.179 122.820 -0.030 0.000 2.597 458 A HA 0.773 5.089 4.320 -0.006 0.000 0.292 458 A C -1.485 176.030 177.584 -0.115 0.000 1.057 458 A CA -0.626 51.303 52.037 -0.180 0.000 0.674 458 A CB 1.012 19.860 19.000 -0.252 0.000 1.278 458 A HN 0.811 nan 8.150 nan 0.000 0.416 459 I N 0.437 120.875 120.570 -0.220 0.000 2.722 459 I HA 0.672 4.838 4.170 -0.006 0.000 0.295 459 I C -1.205 174.887 176.117 -0.043 0.000 1.161 459 I CA -0.195 61.142 61.300 0.060 0.000 1.032 459 I CB 2.438 40.483 38.000 0.075 0.000 1.244 459 I HN 0.621 nan 8.210 nan 0.000 0.421 460 T N 7.700 122.327 114.554 0.120 0.000 2.786 460 T HA 0.563 4.909 4.350 -0.006 0.000 0.283 460 T C -0.420 174.084 174.700 -0.328 0.000 0.992 460 T CA -0.202 61.842 62.100 -0.094 0.000 0.954 460 T CB 0.940 69.796 68.868 -0.020 0.000 0.934 460 T HN 0.304 nan 8.240 nan 0.000 0.440 461 I N 4.260 124.542 120.570 -0.480 0.000 2.328 461 I HA 0.391 4.557 4.170 -0.006 0.000 0.287 461 I C -0.456 175.313 176.117 -0.581 0.000 1.012 461 I CA -0.560 60.472 61.300 -0.447 0.000 1.195 461 I CB 0.488 38.200 38.000 -0.480 0.000 1.350 461 I HN 0.478 nan 8.210 nan 0.000 0.464 462 F N 6.608 126.462 119.950 -0.160 0.000 2.370 462 F HA 0.433 4.956 4.527 -0.006 0.000 0.319 462 F C -1.787 173.876 175.800 -0.228 0.000 1.129 462 F CA -2.456 55.367 58.000 -0.294 0.000 1.109 462 F CB -0.169 38.651 39.000 -0.300 0.000 1.262 462 F HN 0.258 nan 8.300 nan 0.000 0.534 463 P HA -0.116 nan 4.420 nan 0.000 0.260 463 P C -0.877 176.435 177.300 0.021 0.000 1.147 463 P CA 0.305 63.290 63.100 -0.191 0.000 0.758 463 P CB 0.043 31.453 31.700 -0.483 0.000 0.744 464 Q N 3.852 123.665 119.800 0.022 0.000 2.474 464 Q HA 0.041 4.377 4.340 -0.006 0.000 0.256 464 Q C 0.378 176.304 176.000 -0.125 0.000 1.048 464 Q CA -0.464 55.141 55.803 -0.330 0.000 0.922 464 Q CB 0.518 28.807 28.738 -0.749 0.000 1.288 464 Q HN 0.425 nan 8.270 nan 0.000 0.484 465 R N 0.072 120.482 120.500 -0.149 0.000 2.615 465 R HA 0.221 4.558 4.340 -0.006 0.000 0.270 465 R C 0.180 176.468 176.300 -0.019 0.000 1.081 465 R CA 0.269 56.365 56.100 -0.007 0.000 1.154 465 R CB 0.769 31.068 30.300 -0.002 0.000 1.063 465 R HN 0.881 nan 8.270 nan 0.000 0.519 466 T N -2.821 111.758 114.554 0.042 0.000 3.391 466 T HA 0.213 4.559 4.350 -0.006 0.000 0.233 466 T C 0.485 175.207 174.700 0.038 0.000 0.960 466 T CA 0.618 62.739 62.100 0.036 0.000 1.342 466 T CB -0.009 68.894 68.868 0.058 0.000 1.124 466 T HN 0.703 nan 8.240 nan 0.000 0.396 467 D N -0.222 120.215 120.400 0.062 0.000 5.307 467 D HA 0.102 4.738 4.640 -0.006 0.000 0.301 467 D C 1.148 177.509 176.300 0.101 0.000 1.916 467 D CA 0.469 54.506 54.000 0.062 0.000 0.900 467 D CB -0.470 40.356 40.800 0.044 0.000 2.375 467 D HN 0.413 nan 8.370 nan 0.000 0.561 468 G N 1.088 109.941 108.800 0.088 0.000 3.181 468 G HA2 0.029 3.985 3.960 -0.006 0.000 0.219 468 G HA3 0.029 3.985 3.960 -0.006 0.000 0.219 468 G C 1.113 176.055 174.900 0.070 0.000 1.182 468 G CA 0.610 45.786 45.100 0.126 0.000 0.791 468 G HN 0.218 nan 8.290 nan 0.000 0.537 469 K N 0.126 120.550 120.400 0.041 0.000 2.379 469 K HA 0.134 4.450 4.320 -0.006 0.000 0.194 469 K C 0.182 176.753 176.600 -0.049 0.000 1.031 469 K CA -0.148 56.091 56.287 -0.079 0.000 1.037 469 K CB -0.068 32.431 32.500 -0.001 0.000 0.824 469 K HN 0.572 nan 8.250 nan 0.000 0.516 470 H N -0.682 118.424 119.070 0.061 0.000 4.420 470 H HA -0.163 4.389 4.556 -0.006 0.000 0.258 470 H C -1.260 174.114 175.328 0.077 0.000 0.716 470 H CA 0.185 56.272 56.048 0.066 0.000 1.193 470 H CB -0.569 29.227 29.762 0.058 0.000 1.232 470 H HN 0.478 nan 8.280 nan 0.000 0.332 471 D N 0.100 120.628 120.400 0.212 0.000 2.636 471 D HA 0.569 5.205 4.640 -0.006 0.000 0.275 471 D C -1.097 175.289 176.300 0.144 0.000 1.130 471 D CA -0.824 53.311 54.000 0.226 0.000 1.031 471 D CB 0.580 41.525 40.800 0.241 0.000 1.451 471 D HN 0.196 nan 8.370 nan 0.000 0.505 472 F N -0.291 119.729 119.950 0.116 0.000 2.385 472 F HA 0.659 5.182 4.527 -0.006 0.000 0.336 472 F C 0.678 176.540 175.800 0.103 0.000 1.100 472 F CA -0.373 57.680 58.000 0.088 0.000 1.116 472 F CB 0.987 40.022 39.000 0.058 0.000 1.166 472 F HN -0.053 nan 8.300 nan 0.000 0.511 473 R N 1.299 121.960 120.500 0.268 0.000 2.536 473 R HA 0.360 4.696 4.340 -0.006 0.000 0.269 473 R C -1.875 174.608 176.300 0.304 0.000 1.113 473 R CA -0.768 55.484 56.100 0.254 0.000 0.948 473 R CB 1.863 32.299 30.300 0.227 0.000 1.237 473 R HN 0.410 nan 8.270 nan 0.000 0.441 474 V N 3.787 123.834 119.914 0.221 0.000 2.408 474 V HA 0.115 4.231 4.120 -0.006 0.000 0.267 474 V C 0.597 176.885 176.094 0.323 0.000 1.047 474 V CA -0.302 62.122 62.300 0.207 0.000 0.937 474 V CB 0.866 32.739 31.823 0.083 0.000 0.999 474 V HN 0.715 nan 8.190 nan 0.000 0.472 475 W N 2.666 124.025 121.300 0.099 0.000 2.595 475 W HA 0.024 4.680 4.660 -0.007 0.000 0.257 475 W C 0.973 177.537 176.519 0.076 0.000 1.267 475 W CA -0.397 57.099 57.345 0.251 0.000 1.300 475 W CB -0.803 28.928 29.460 0.453 0.000 1.120 475 W HN 0.528 nan 8.180 nan 0.000 0.618 476 N N -0.446 118.266 118.700 0.020 0.000 2.467 476 N HA 0.051 4.787 4.740 -0.006 0.000 0.262 476 N C 1.264 176.588 175.510 -0.310 0.000 1.234 476 N CA 0.687 53.427 53.050 -0.515 0.000 0.952 476 N CB 0.776 39.066 38.487 -0.328 0.000 1.158 476 N HN -0.184 nan 8.380 nan 0.000 0.463 477 S N -0.055 115.427 115.700 -0.363 0.000 2.446 477 S HA 0.011 4.477 4.470 -0.006 0.000 0.225 477 S C 0.190 174.670 174.600 -0.200 0.000 1.016 477 S CA 0.564 58.646 58.200 -0.195 0.000 0.943 477 S CB -0.016 63.104 63.200 -0.134 0.000 0.786 477 S HN 0.615 nan 8.310 nan 0.000 0.508 478 Q N -0.538 119.114 119.800 -0.246 0.000 2.379 478 Q HA 0.418 4.754 4.340 -0.006 0.000 0.278 478 Q C -0.317 175.508 176.000 -0.292 0.000 1.068 478 Q CA -0.861 54.783 55.803 -0.264 0.000 0.816 478 Q CB 1.534 30.139 28.738 -0.222 0.000 1.387 478 Q HN -0.057 nan 8.270 nan 0.000 0.413 479 L N 0.687 121.732 121.223 -0.295 0.000 2.013 479 L HA -0.043 4.294 4.340 -0.006 0.000 0.212 479 L C 0.770 177.449 176.870 -0.319 0.000 1.073 479 L CA 1.874 56.551 54.840 -0.272 0.000 0.753 479 L CB -0.396 41.493 42.059 -0.283 0.000 0.890 479 L HN 0.565 nan 8.230 nan 0.000 0.432 480 I N -0.608 119.694 120.570 -0.447 0.000 2.362 480 I HA 0.389 4.555 4.170 -0.006 0.000 0.289 480 I C 0.003 175.503 176.117 -1.029 0.000 0.994 480 I CA -0.213 60.685 61.300 -0.669 0.000 1.158 480 I CB 1.265 38.827 38.000 -0.731 0.000 1.315 480 I HN 0.046 nan 8.210 nan 0.000 0.451 481 R N 4.624 124.635 120.500 -0.815 0.000 2.579 481 R HA 0.372 4.708 4.340 -0.006 0.000 0.260 481 R C -1.526 174.555 176.300 -0.365 0.000 1.103 481 R CA -0.899 54.797 56.100 -0.675 0.000 0.942 481 R CB 1.959 32.076 30.300 -0.305 0.000 1.251 481 R HN 0.428 nan 8.270 nan 0.000 0.450 482 Y N 0.984 121.279 120.300 -0.009 0.000 2.357 482 Y HA 0.338 4.884 4.550 -0.006 0.000 0.340 482 Y C 1.152 177.140 175.900 0.148 0.000 1.260 482 Y CA -0.376 57.810 58.100 0.144 0.000 1.425 482 Y CB 0.634 39.295 38.460 0.335 0.000 1.326 482 Y HN 0.583 nan 8.280 nan 0.000 0.580 483 A N 1.089 124.111 122.820 0.337 0.000 2.272 483 A HA 0.699 5.016 4.320 -0.006 0.000 0.275 483 A C 0.287 177.797 177.584 -0.123 0.000 1.096 483 A CA 0.135 52.220 52.037 0.080 0.000 0.822 483 A CB 0.052 19.132 19.000 0.134 0.000 1.088 483 A HN 0.868 nan 8.150 nan 0.000 0.495 484 G N -0.882 107.671 108.800 -0.410 0.000 2.662 484 G HA2 0.594 4.550 3.960 -0.006 0.000 0.302 484 G HA3 0.594 4.550 3.960 -0.006 0.000 0.302 484 G C -1.502 173.051 174.900 -0.578 0.000 1.389 484 G CA -0.293 44.587 45.100 -0.367 0.000 0.998 484 G HN 0.529 nan 8.290 nan 0.000 0.502 485 Y N 0.726 121.061 120.300 0.059 0.000 2.462 485 Y HA 0.501 5.047 4.550 -0.006 0.000 0.346 485 Y C 0.348 176.256 175.900 0.013 0.000 0.976 485 Y CA -1.207 56.916 58.100 0.037 0.000 1.044 485 Y CB 2.406 40.882 38.460 0.027 0.000 1.230 485 Y HN 0.122 nan 8.280 nan 0.000 0.455 486 K N 2.862 123.352 120.400 0.150 0.000 2.267 486 K HA 0.253 4.569 4.320 -0.006 0.000 0.282 486 K C -0.559 176.086 176.600 0.075 0.000 1.078 486 K CA -0.564 55.773 56.287 0.083 0.000 0.903 486 K CB 1.387 33.919 32.500 0.054 0.000 1.111 486 K HN 0.713 nan 8.250 nan 0.000 0.475 487 Q N 3.170 123.004 119.800 0.056 0.000 2.443 487 Q HA 0.064 4.401 4.340 -0.006 0.000 0.232 487 Q C -1.238 174.773 176.000 0.019 0.000 1.026 487 Q CA -1.026 54.795 55.803 0.031 0.000 0.924 487 Q CB 0.479 29.229 28.738 0.020 0.000 1.256 487 Q HN 0.298 nan 8.270 nan 0.000 0.519 488 P HA -0.134 nan 4.420 nan 0.000 0.219 488 P C -0.422 176.881 177.300 0.004 0.000 1.150 488 P CA 1.158 64.260 63.100 0.004 0.000 0.814 488 P CB 0.207 31.905 31.700 -0.004 0.000 0.787 489 D N -0.634 119.768 120.400 0.003 0.000 2.348 489 D HA 0.031 4.667 4.640 -0.006 0.000 0.248 489 D C 1.440 177.744 176.300 0.007 0.000 1.142 489 D CA 0.782 54.783 54.000 0.003 0.000 0.904 489 D CB -0.776 40.024 40.800 0.000 0.000 0.901 489 D HN 0.272 nan 8.370 nan 0.000 0.523 490 G N 1.091 109.897 108.800 0.011 0.000 2.284 490 G HA2 -0.387 3.569 3.960 -0.006 0.000 0.261 490 G HA3 -0.387 3.569 3.960 -0.006 0.000 0.261 490 G C 0.689 175.598 174.900 0.016 0.000 0.997 490 G CA 0.801 45.910 45.100 0.014 0.000 0.621 490 G HN 0.708 nan 8.290 nan 0.000 0.534 491 S N -0.823 114.885 115.700 0.014 0.000 2.632 491 S HA 0.612 5.078 4.470 -0.006 0.000 0.254 491 S C 0.175 174.787 174.600 0.021 0.000 1.291 491 S CA 1.229 59.438 58.200 0.015 0.000 0.974 491 S CB 1.510 64.716 63.200 0.011 0.000 1.016 491 S HN 0.925 nan 8.310 nan 0.000 0.579 492 T N 0.885 115.450 114.554 0.018 0.000 3.237 492 T HA 0.453 4.799 4.350 -0.006 0.000 0.319 492 T C -1.455 173.258 174.700 0.021 0.000 1.037 492 T CA -0.500 61.615 62.100 0.024 0.000 1.048 492 T CB 1.045 69.915 68.868 0.002 0.000 1.081 492 T HN 0.625 nan 8.240 nan 0.000 0.455 493 L N 4.162 125.435 121.223 0.083 0.000 2.312 493 L HA 0.783 5.119 4.340 -0.006 0.000 0.281 493 L C 0.858 177.807 176.870 0.131 0.000 1.070 493 L CA 1.505 56.413 54.840 0.114 0.000 0.805 493 L CB 0.292 42.457 42.059 0.176 0.000 1.174 493 L HN 0.991 nan 8.230 nan 0.000 0.434 494 G N 3.814 112.639 108.800 0.041 0.000 2.553 494 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.242 494 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.242 494 G C -0.555 174.169 174.900 -0.293 0.000 1.277 494 G CA -0.018 45.106 45.100 0.040 0.000 0.910 494 G HN 0.834 nan 8.290 nan 0.000 0.576 495 D N 1.505 121.884 120.400 -0.034 0.000 2.336 495 D HA 0.423 5.059 4.640 -0.006 0.000 0.249 495 D C -0.946 175.336 176.300 -0.029 0.000 1.213 495 D CA -1.509 52.470 54.000 -0.035 0.000 0.870 495 D CB 1.210 42.275 40.800 0.442 0.000 1.076 495 D HN -0.000 nan 8.370 nan 0.000 0.483 496 P HA -0.074 nan 4.420 nan 0.000 0.220 496 P C 0.916 178.234 177.300 0.029 0.000 1.148 496 P CA 0.789 63.875 63.100 -0.024 0.000 0.803 496 P CB 0.286 31.969 31.700 -0.029 0.000 0.782 497 A N -0.350 122.513 122.820 0.072 0.000 2.015 497 A HA -0.143 4.173 4.320 -0.006 0.000 0.219 497 A C 1.519 179.156 177.584 0.088 0.000 1.163 497 A CA 1.496 53.588 52.037 0.091 0.000 0.646 497 A CB -1.327 17.750 19.000 0.128 0.000 0.806 497 A HN 0.268 nan 8.150 nan 0.000 0.448 498 N N -0.830 117.923 118.700 0.087 0.000 2.279 498 N HA 0.237 4.973 4.740 -0.006 0.000 0.226 498 N C 0.819 176.360 175.510 0.051 0.000 1.126 498 N CA -0.070 53.032 53.050 0.087 0.000 0.846 498 N CB 0.827 39.376 38.487 0.102 0.000 1.050 498 N HN 0.144 nan 8.380 nan 0.000 0.502 499 V N 0.832 120.756 119.914 0.016 0.000 2.287 499 V HA -0.255 3.861 4.120 -0.006 0.000 0.248 499 V C 2.279 178.354 176.094 -0.032 0.000 1.053 499 V CA 1.739 64.026 62.300 -0.022 0.000 1.027 499 V CB -0.180 31.638 31.823 -0.008 0.000 0.646 499 V HN 0.436 nan 8.190 nan 0.000 0.447 500 Q N -1.431 118.350 119.800 -0.032 0.000 2.079 500 Q HA -0.151 4.186 4.340 -0.006 0.000 0.200 500 Q C 2.060 177.929 176.000 -0.218 0.000 0.974 500 Q CA 1.659 57.395 55.803 -0.111 0.000 0.840 500 Q CB -0.521 28.152 28.738 -0.107 0.000 0.898 500 Q HN 0.662 nan 8.270 nan 0.000 0.430 501 F N 1.894 121.643 119.950 -0.335 0.000 2.069 501 F HA -0.225 4.298 4.527 -0.006 0.000 0.298 501 F C 2.218 177.884 175.800 -0.222 0.000 1.113 501 F CA 1.883 59.647 58.000 -0.393 0.000 1.214 501 F CB -0.568 38.273 39.000 -0.265 0.000 0.978 501 F HN 0.016 nan 8.300 nan 0.000 0.474 502 T N 0.116 114.615 114.554 -0.091 0.000 2.737 502 T HA -0.219 4.127 4.350 -0.006 0.000 0.269 502 T C 1.671 176.315 174.700 -0.093 0.000 1.040 502 T CA 1.690 63.732 62.100 -0.097 0.000 1.142 502 T CB -0.301 68.537 68.868 -0.050 0.000 0.861 502 T HN 0.187 nan 8.240 nan 0.000 0.456 503 E N 0.566 120.696 120.200 -0.117 0.000 2.208 503 E HA 0.075 4.421 4.350 -0.006 0.000 0.193 503 E C 2.124 178.638 176.600 -0.144 0.000 0.988 503 E CA 0.381 56.734 56.400 -0.078 0.000 0.828 503 E CB -0.371 29.289 29.700 -0.066 0.000 0.763 503 E HN 0.549 nan 8.360 nan 0.000 0.478 504 I N -0.199 120.194 120.570 -0.296 0.000 2.202 504 I HA -0.299 3.868 4.170 -0.006 0.000 0.242 504 I C 2.235 178.169 176.117 -0.306 0.000 1.091 504 I CA 0.664 61.770 61.300 -0.323 0.000 1.368 504 I CB -0.279 37.431 38.000 -0.484 0.000 1.058 504 I HN 0.126 nan 8.210 nan 0.000 0.410 505 C N 1.044 120.090 119.300 -0.423 0.000 2.436 505 C HA -0.150 4.306 4.460 -0.006 0.000 0.277 505 C C 2.729 177.754 174.990 0.058 0.000 1.241 505 C CA 0.668 59.525 59.018 -0.268 0.000 1.721 505 C CB -0.827 26.677 27.740 -0.393 0.000 2.043 505 C HN 0.423 nan 8.230 nan 0.000 0.472 506 I N 0.525 121.204 120.570 0.181 0.000 2.361 506 I HA -0.248 3.918 4.170 -0.006 0.000 0.251 506 I C 2.682 178.827 176.117 0.047 0.000 1.133 506 I CA 1.436 62.843 61.300 0.178 0.000 1.413 506 I CB -0.732 37.357 38.000 0.148 0.000 1.073 506 I HN 0.513 nan 8.210 nan 0.000 0.424 507 Q N 0.629 120.425 119.800 -0.006 0.000 2.436 507 Q HA -0.149 4.187 4.340 -0.006 0.000 0.209 507 Q C 1.385 177.357 176.000 -0.046 0.000 0.965 507 Q CA 0.831 56.615 55.803 -0.031 0.000 0.910 507 Q CB 0.321 29.029 28.738 -0.049 0.000 0.980 507 Q HN 0.453 nan 8.270 nan 0.000 0.491 508 Q N -1.414 118.350 119.800 -0.060 0.000 2.188 508 Q HA 0.192 4.528 4.340 -0.006 0.000 0.212 508 Q C 0.640 176.605 176.000 -0.058 0.000 0.846 508 Q CA 0.620 56.369 55.803 -0.089 0.000 0.989 508 Q CB 1.521 30.162 28.738 -0.161 0.000 1.114 508 Q HN 0.522 nan 8.270 nan 0.000 0.488 509 G N -0.015 108.777 108.800 -0.013 0.000 2.307 509 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.210 509 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.210 509 G C -0.231 174.703 174.900 0.056 0.000 1.005 509 G CA -0.306 44.792 45.100 -0.003 0.000 0.634 509 G HN 0.312 nan 8.290 nan 0.000 0.496 510 W N 3.728 124.968 121.300 -0.101 0.000 2.409 510 W HA 0.402 5.058 4.660 -0.006 0.000 0.338 510 W C 0.814 177.311 176.519 -0.037 0.000 1.273 510 W CA 0.551 57.854 57.345 -0.071 0.000 1.299 510 W CB 0.472 29.889 29.460 -0.072 0.000 1.192 510 W HN 0.246 nan 8.180 nan 0.000 0.565 511 K N 6.392 126.435 120.400 -0.595 0.000 2.206 511 K HA 0.509 4.825 4.320 -0.006 0.000 0.268 511 K C -0.242 175.701 176.600 -1.094 0.000 1.111 511 K CA -0.414 55.508 56.287 -0.608 0.000 0.955 511 K CB -0.159 32.138 32.500 -0.337 0.000 1.406 511 K HN 0.488 nan 8.250 nan 0.000 0.427 512 A N 5.247 127.436 122.820 -1.053 0.000 2.492 512 A HA 0.217 4.533 4.320 -0.006 0.000 0.254 512 A C -1.782 175.469 177.584 -0.554 0.000 1.091 512 A CA -1.166 50.240 52.037 -1.052 0.000 0.768 512 A CB 0.194 18.961 19.000 -0.388 0.000 1.028 512 A HN 0.673 nan 8.150 nan 0.000 0.498 513 P HA 0.015 nan 4.420 nan 0.000 0.226 513 P C 0.237 177.368 177.300 -0.282 0.000 1.153 513 P CA 0.240 63.203 63.100 -0.229 0.000 0.777 513 P CB 0.111 31.770 31.700 -0.068 0.000 0.794 514 R N -1.265 118.928 120.500 -0.512 0.000 3.261 514 R HA -0.105 4.231 4.340 -0.006 0.000 0.257 514 R C 0.443 176.510 176.300 -0.389 0.000 1.014 514 R CA 0.820 56.414 56.100 -0.844 0.000 0.681 514 R CB -2.210 27.747 30.300 -0.572 0.000 1.155 514 R HN 0.354 nan 8.270 nan 0.000 0.424 515 G N -1.423 107.303 108.800 -0.124 0.000 2.735 515 G HA2 0.510 4.466 3.960 -0.006 0.000 0.301 515 G HA3 0.510 4.466 3.960 -0.006 0.000 0.301 515 G C 0.229 175.190 174.900 0.102 0.000 1.279 515 G CA -0.448 44.653 45.100 0.002 0.000 1.019 515 G HN 0.196 nan 8.290 nan 0.000 0.497 516 R N -1.192 119.270 120.500 -0.063 0.000 2.075 516 R HA 0.140 4.476 4.340 -0.006 0.000 0.226 516 R C 0.207 176.335 176.300 -0.287 0.000 1.114 516 R CA 0.842 56.798 56.100 -0.240 0.000 0.972 516 R CB -0.116 29.837 30.300 -0.579 0.000 0.869 516 R HN 0.425 nan 8.270 nan 0.000 0.437 517 F N 1.543 121.497 119.950 0.007 0.000 2.532 517 F HA 0.257 4.780 4.527 -0.006 0.000 0.313 517 F C -0.899 174.849 175.800 -0.087 0.000 1.301 517 F CA -1.179 56.591 58.000 -0.383 0.000 1.154 517 F CB 0.866 39.424 39.000 -0.736 0.000 1.335 517 F HN -0.205 nan 8.300 nan 0.000 0.542 518 D N 1.838 122.458 120.400 0.367 0.000 2.339 518 D HA 0.154 4.790 4.640 -0.006 0.000 0.241 518 D C 0.160 176.790 176.300 0.551 0.000 1.183 518 D CA 0.058 54.336 54.000 0.463 0.000 0.859 518 D CB 2.030 43.168 40.800 0.564 0.000 1.067 518 D HN -0.006 nan 8.370 nan 0.000 0.484 519 V N 3.788 123.986 119.914 0.473 0.000 2.529 519 V HA -0.019 4.097 4.120 -0.006 0.000 0.292 519 V C 1.058 177.234 176.094 0.137 0.000 1.028 519 V CA -0.244 62.219 62.300 0.273 0.000 1.074 519 V CB 0.133 32.045 31.823 0.148 0.000 0.958 519 V HN 0.355 nan 8.190 nan 0.000 0.481 520 L N 8.350 129.547 121.223 -0.044 0.000 2.473 520 L HA 0.301 4.638 4.340 -0.006 0.000 0.268 520 L C -1.747 174.929 176.870 -0.323 0.000 1.215 520 L CA -1.212 53.444 54.840 -0.307 0.000 0.823 520 L CB 0.582 42.547 42.059 -0.158 0.000 1.099 520 L HN 0.485 nan 8.230 nan 0.000 0.483 521 P HA 0.221 nan 4.420 nan 0.000 0.284 521 P C -1.000 176.230 177.300 -0.117 0.000 1.258 521 P CA -0.593 62.306 63.100 -0.336 0.000 0.824 521 P CB 1.094 32.424 31.700 -0.618 0.000 1.038 522 L N 2.121 123.368 121.223 0.040 0.000 2.416 522 L HA 0.170 4.506 4.340 -0.006 0.000 0.272 522 L C 0.833 177.787 176.870 0.139 0.000 1.161 522 L CA -0.398 54.513 54.840 0.119 0.000 0.845 522 L CB 0.188 42.362 42.059 0.191 0.000 1.119 522 L HN 0.288 nan 8.230 nan 0.000 0.464 523 L N 5.526 126.853 121.223 0.173 0.000 2.581 523 L HA 0.408 4.744 4.340 -0.006 0.000 0.241 523 L C -0.473 176.398 176.870 0.003 0.000 1.265 523 L CA 0.025 54.905 54.840 0.065 0.000 0.954 523 L CB 0.310 42.466 42.059 0.162 0.000 1.269 523 L HN 0.358 nan 8.230 nan 0.000 0.475 524 L N 1.956 123.201 121.223 0.037 0.000 2.371 524 L HA 0.469 4.805 4.340 -0.006 0.000 0.272 524 L C 0.170 176.953 176.870 -0.145 0.000 1.124 524 L CA -0.114 54.720 54.840 -0.010 0.000 0.816 524 L CB 0.947 43.009 42.059 0.005 0.000 1.129 524 L HN 0.507 nan 8.230 nan 0.000 0.448 525 Q N 2.373 122.104 119.800 -0.115 0.000 2.337 525 Q HA 0.738 5.074 4.340 -0.006 0.000 0.270 525 Q C -1.725 174.191 176.000 -0.139 0.000 1.043 525 Q CA -0.660 55.044 55.803 -0.165 0.000 0.794 525 Q CB 2.346 31.038 28.738 -0.077 0.000 1.281 525 Q HN 0.791 nan 8.270 nan 0.000 0.446 526 A N 3.580 126.242 122.820 -0.264 0.000 2.401 526 A HA 0.465 4.781 4.320 -0.006 0.000 0.310 526 A C 0.192 177.336 177.584 -0.733 0.000 1.075 526 A CA -0.324 51.308 52.037 -0.675 0.000 0.746 526 A CB 1.274 20.057 19.000 -0.361 0.000 1.277 526 A HN 1.033 nan 8.150 nan 0.000 0.425 527 N N 0.089 117.963 118.700 -1.378 0.000 2.732 527 N HA -0.234 4.502 4.740 -0.006 0.000 0.250 527 N C 0.870 176.316 175.510 -0.107 0.000 1.097 527 N CA 2.496 55.202 53.050 -0.574 0.000 0.812 527 N CB -0.694 37.631 38.487 -0.269 0.000 1.148 527 N HN 2.409 nan 8.380 nan 0.000 0.572 528 G N -1.047 107.711 108.800 -0.071 0.000 2.142 528 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.225 528 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.225 528 G C -0.238 174.807 174.900 0.242 0.000 1.015 528 G CA 0.298 45.502 45.100 0.174 0.000 0.716 528 G HN 0.543 nan 8.290 nan 0.000 0.508 529 N N 0.451 119.202 118.700 0.085 0.000 2.459 529 N HA 0.469 5.205 4.740 -0.006 0.000 0.288 529 N C -0.437 175.011 175.510 -0.102 0.000 1.186 529 N CA -0.763 52.324 53.050 0.061 0.000 0.917 529 N CB 0.683 39.163 38.487 -0.012 0.000 1.219 529 N HN 0.094 nan 8.380 nan 0.000 0.525 530 D N 1.593 121.860 120.400 -0.221 0.000 2.571 530 D HA 0.028 4.664 4.640 -0.006 0.000 0.231 530 D C -1.874 174.136 176.300 -0.484 0.000 1.133 530 D CA -0.001 53.744 54.000 -0.424 0.000 0.862 530 D CB -0.003 40.485 40.800 -0.521 0.000 1.179 530 D HN 0.266 nan 8.370 nan 0.000 0.474 531 P HA 0.104 nan 4.420 nan 0.000 0.272 531 P C -0.785 176.218 177.300 -0.495 0.000 1.223 531 P CA -0.230 62.425 63.100 -0.741 0.000 0.784 531 P CB 0.882 31.702 31.700 -1.467 0.000 0.923 532 E N 1.333 121.335 120.200 -0.330 0.000 2.199 532 E HA 0.377 4.723 4.350 -0.006 0.000 0.265 532 E C -0.305 176.047 176.600 -0.413 0.000 0.882 532 E CA -0.929 55.254 56.400 -0.362 0.000 0.759 532 E CB 1.556 31.050 29.700 -0.342 0.000 1.148 532 E HN 0.368 nan 8.360 nan 0.000 0.412 533 L N 2.725 123.662 121.223 -0.477 0.000 2.483 533 L HA 0.237 4.573 4.340 -0.006 0.000 0.276 533 L C -0.586 175.895 176.870 -0.647 0.000 1.213 533 L CA 0.592 55.200 54.840 -0.386 0.000 0.843 533 L CB 0.115 42.006 42.059 -0.279 0.000 1.107 533 L HN 0.555 nan 8.230 nan 0.000 0.487 534 F N 0.943 120.804 119.950 -0.149 0.000 2.991 534 F HA 0.191 4.715 4.527 -0.006 0.000 0.355 534 F C -0.121 175.693 175.800 0.023 0.000 1.262 534 F CA -0.740 57.163 58.000 -0.161 0.000 1.127 534 F CB 1.470 40.406 39.000 -0.107 0.000 1.447 534 F HN 0.333 nan 8.300 nan 0.000 0.584 535 Q N 3.237 123.140 119.800 0.172 0.000 2.304 535 Q HA 0.473 4.809 4.340 -0.006 0.000 0.260 535 Q C -0.461 175.751 176.000 0.354 0.000 0.965 535 Q CA 0.072 55.996 55.803 0.202 0.000 0.898 535 Q CB 0.867 29.706 28.738 0.169 0.000 1.196 535 Q HN 0.566 nan 8.270 nan 0.000 0.402 536 I N 6.316 127.040 120.570 0.256 0.000 2.529 536 I HA 0.187 4.353 4.170 -0.006 0.000 0.284 536 I C -1.865 174.350 176.117 0.163 0.000 1.082 536 I CA -2.116 59.303 61.300 0.198 0.000 1.406 536 I CB 0.953 38.967 38.000 0.024 0.000 1.405 536 I HN 0.546 nan 8.210 nan 0.000 0.548 537 P HA 0.046 nan 4.420 nan 0.000 0.261 537 P C -2.062 175.284 177.300 0.078 0.000 1.203 537 P CA -0.780 62.395 63.100 0.124 0.000 0.767 537 P CB 0.141 31.907 31.700 0.111 0.000 0.785 538 P HA -0.255 nan 4.420 nan 0.000 0.216 538 P C 1.380 178.709 177.300 0.048 0.000 1.154 538 P CA 1.483 64.624 63.100 0.069 0.000 0.865 538 P CB -0.217 31.529 31.700 0.077 0.000 0.789 539 E N -0.278 119.948 120.200 0.044 0.000 2.463 539 E HA -0.135 4.211 4.350 -0.006 0.000 0.201 539 E C 1.451 178.063 176.600 0.020 0.000 1.045 539 E CA 0.943 57.361 56.400 0.030 0.000 0.872 539 E CB -0.910 28.808 29.700 0.029 0.000 0.797 539 E HN 0.346 nan 8.360 nan 0.000 0.538 540 L N 0.732 121.966 121.223 0.019 0.000 2.616 540 L HA 0.181 4.518 4.340 -0.006 0.000 0.229 540 L C 0.406 177.271 176.870 -0.008 0.000 1.110 540 L CA -0.093 54.749 54.840 0.002 0.000 0.884 540 L CB 0.936 42.988 42.059 -0.011 0.000 1.115 540 L HN -0.111 nan 8.230 nan 0.000 0.481 541 V N 2.216 122.130 119.914 0.001 0.000 2.259 541 V HA 0.159 4.275 4.120 -0.006 0.000 0.267 541 V C 0.047 176.148 176.094 0.012 0.000 1.051 541 V CA -0.599 61.696 62.300 -0.009 0.000 0.830 541 V CB 1.319 33.136 31.823 -0.011 0.000 1.080 541 V HN 0.062 nan 8.190 nan 0.000 0.467 542 L N 5.070 126.298 121.223 0.008 0.000 2.455 542 L HA 0.353 4.689 4.340 -0.006 0.000 0.272 542 L C 0.164 177.038 176.870 0.007 0.000 1.174 542 L CA 0.900 55.738 54.840 -0.003 0.000 0.869 542 L CB 0.167 42.215 42.059 -0.019 0.000 1.130 542 L HN 0.632 nan 8.230 nan 0.000 0.474 543 E N 3.192 123.383 120.200 -0.015 0.000 2.317 543 E HA 0.571 4.917 4.350 -0.006 0.000 0.270 543 E C -1.503 175.040 176.600 -0.094 0.000 0.885 543 E CA -0.950 55.446 56.400 -0.007 0.000 0.760 543 E CB 2.450 32.190 29.700 0.067 0.000 1.227 543 E HN 0.403 nan 8.360 nan 0.000 0.434 544 V N 3.714 123.554 119.914 -0.124 0.000 2.378 544 V HA 0.336 4.452 4.120 -0.006 0.000 0.288 544 V C -2.286 173.804 176.094 -0.008 0.000 1.016 544 V CA -1.832 60.363 62.300 -0.175 0.000 0.840 544 V CB 1.505 33.018 31.823 -0.517 0.000 0.994 544 V HN 0.539 nan 8.190 nan 0.000 0.431 545 P HA 0.283 nan 4.420 nan 0.000 0.282 545 P C -0.709 176.652 177.300 0.101 0.000 1.274 545 P CA -0.204 62.934 63.100 0.063 0.000 0.770 545 P CB 1.016 32.746 31.700 0.050 0.000 0.867 546 I N 5.496 126.170 120.570 0.173 0.000 2.416 546 I HA 0.270 4.436 4.170 -0.006 0.000 0.288 546 I C 1.262 177.540 176.117 0.269 0.000 1.051 546 I CA -0.021 61.413 61.300 0.224 0.000 1.375 546 I CB -0.003 38.190 38.000 0.321 0.000 1.407 546 I HN 0.454 nan 8.210 nan 0.000 0.516 547 R N 5.381 125.978 120.500 0.162 0.000 2.698 547 R HA 0.436 4.772 4.340 -0.006 0.000 0.275 547 R C -1.126 175.107 176.300 -0.111 0.000 1.001 547 R CA -0.728 55.461 56.100 0.147 0.000 0.896 547 R CB 1.850 32.258 30.300 0.179 0.000 1.218 547 R HN 0.543 nan 8.270 nan 0.000 0.462 548 H N 3.243 122.019 119.070 -0.489 0.000 2.481 548 H HA 0.290 4.842 4.556 -0.006 0.000 0.339 548 H C -1.680 173.244 175.328 -0.672 0.000 1.131 548 H CA -1.864 53.720 56.048 -0.773 0.000 1.301 548 H CB 2.090 31.255 29.762 -0.995 0.000 1.476 548 H HN 0.392 nan 8.280 nan 0.000 0.529 549 P HA 0.061 nan 4.420 nan 0.000 0.256 549 P C 0.184 177.257 177.300 -0.378 0.000 1.335 549 P CA 0.426 62.911 63.100 -1.025 0.000 0.808 549 P CB 0.581 31.354 31.700 -1.545 0.000 1.305 550 K N -1.173 119.123 120.400 -0.174 0.000 2.782 550 K HA 0.201 4.517 4.320 -0.006 0.000 0.193 550 K C 0.451 177.007 176.600 -0.073 0.000 1.592 550 K CA 0.269 56.422 56.287 -0.223 0.000 1.247 550 K CB 0.355 32.563 32.500 -0.488 0.000 1.691 550 K HN 0.156 nan 8.250 nan 0.000 0.605 551 F N 4.184 123.942 119.950 -0.321 0.000 2.335 551 F HA 0.145 4.669 4.527 -0.006 0.000 0.365 551 F C 1.486 177.012 175.800 -0.456 0.000 1.122 551 F CA -0.713 56.975 58.000 -0.521 0.000 1.151 551 F CB 0.831 39.165 39.000 -1.110 0.000 1.282 551 F HN 0.069 nan 8.300 nan 0.000 0.513 552 D N 5.079 125.481 120.400 0.004 0.000 2.263 552 D HA -0.189 4.447 4.640 -0.006 0.000 0.208 552 D C 1.581 177.931 176.300 0.083 0.000 0.971 552 D CA 1.062 55.096 54.000 0.057 0.000 0.867 552 D CB 0.077 40.947 40.800 0.115 0.000 0.929 552 D HN 0.750 nan 8.370 nan 0.000 0.492 553 W N -0.505 120.910 121.300 0.191 0.000 3.047 553 W HA 0.045 4.701 4.660 -0.006 0.000 0.250 553 W C 1.343 177.949 176.519 0.146 0.000 1.314 553 W CA -0.663 56.752 57.345 0.117 0.000 1.540 553 W CB -1.346 28.132 29.460 0.030 0.000 1.127 553 W HN -0.175 nan 8.180 nan 0.000 0.679 554 F N 3.045 122.679 119.950 -0.526 0.000 2.102 554 F HA -0.165 4.358 4.527 -0.006 0.000 0.298 554 F C 2.418 178.203 175.800 -0.026 0.000 1.105 554 F CA 2.519 60.274 58.000 -0.408 0.000 1.239 554 F CB -0.211 38.549 39.000 -0.399 0.000 0.991 554 F HN -0.261 nan 8.300 nan 0.000 0.474 555 K N -0.169 120.361 120.400 0.217 0.000 2.218 555 K HA -0.217 4.099 4.320 -0.006 0.000 0.205 555 K C 1.332 178.012 176.600 0.134 0.000 1.046 555 K CA 1.611 58.009 56.287 0.185 0.000 0.933 555 K CB -0.466 32.125 32.500 0.151 0.000 0.728 555 K HN 0.302 nan 8.250 nan 0.000 0.454 556 D N 1.029 121.511 120.400 0.138 0.000 2.309 556 D HA -0.111 4.525 4.640 -0.006 0.000 0.212 556 D C 1.587 177.942 176.300 0.091 0.000 0.968 556 D CA 0.825 54.901 54.000 0.128 0.000 0.882 556 D CB -0.161 40.744 40.800 0.176 0.000 0.918 556 D HN 0.192 nan 8.370 nan 0.000 0.503 557 L N -0.231 121.021 121.223 0.050 0.000 2.376 557 L HA 0.109 4.445 4.340 -0.006 0.000 0.219 557 L C 1.348 178.245 176.870 0.045 0.000 1.133 557 L CA 0.501 55.341 54.840 -0.001 0.000 0.816 557 L CB -0.391 41.573 42.059 -0.158 0.000 0.933 557 L HN 0.101 nan 8.230 nan 0.000 0.449 558 G N 1.056 109.912 108.800 0.094 0.000 2.298 558 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.287 558 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.287 558 G C -0.158 174.927 174.900 0.308 0.000 1.075 558 G CA -0.182 45.016 45.100 0.163 0.000 0.960 558 G HN 0.197 nan 8.290 nan 0.000 0.502 559 L N -0.054 121.317 121.223 0.248 0.000 2.322 559 L HA 0.822 5.159 4.340 -0.006 0.000 0.279 559 L C 0.429 177.395 176.870 0.160 0.000 1.036 559 L CA -0.821 54.175 54.840 0.258 0.000 0.807 559 L CB 1.990 44.065 42.059 0.025 0.000 1.226 559 L HN 0.385 nan 8.230 nan 0.000 0.433 560 K N 3.082 123.395 120.400 -0.145 0.000 2.568 560 K HA 0.395 4.711 4.320 -0.006 0.000 0.273 560 K C -2.372 174.133 176.600 -0.157 0.000 0.951 560 K CA -0.688 55.502 56.287 -0.161 0.000 0.854 560 K CB 3.034 35.419 32.500 -0.191 0.000 1.424 560 K HN 0.668 nan 8.250 nan 0.000 0.427 561 W N 3.626 124.849 121.300 -0.129 0.000 3.042 561 W HA 0.369 5.025 4.660 -0.007 0.000 0.342 561 W C -1.309 175.253 176.519 0.071 0.000 1.240 561 W CA -0.792 56.513 57.345 -0.067 0.000 1.166 561 W CB 1.492 30.793 29.460 -0.265 0.000 1.469 561 W HN 0.609 nan 8.180 nan 0.000 0.579 562 Y N 0.237 120.326 120.300 -0.352 0.000 2.320 562 Y HA 0.585 5.131 4.550 -0.006 0.000 0.324 562 Y C 0.945 176.979 175.900 0.223 0.000 1.190 562 Y CA -0.155 57.861 58.100 -0.139 0.000 1.215 562 Y CB 0.454 38.687 38.460 -0.379 0.000 1.221 562 Y HN 0.442 nan 8.280 nan 0.000 0.486 563 G N 1.729 110.704 108.800 0.293 0.000 2.403 563 G HA2 -0.091 3.865 3.960 -0.006 0.000 0.216 563 G HA3 -0.091 3.865 3.960 -0.006 0.000 0.216 563 G C -0.135 175.063 174.900 0.497 0.000 1.154 563 G CA 0.151 45.464 45.100 0.356 0.000 0.784 563 G HN 0.550 nan 8.290 nan 0.000 0.538 564 L N 2.708 124.150 121.223 0.365 0.000 2.255 564 L HA 0.435 4.771 4.340 -0.006 0.000 0.289 564 L C -2.195 174.774 176.870 0.164 0.000 1.046 564 L CA -2.370 52.600 54.840 0.218 0.000 0.816 564 L CB 1.619 43.731 42.059 0.089 0.000 1.197 564 L HN -0.108 nan 8.230 nan 0.000 0.427 565 P HA 0.299 nan 4.420 nan 0.000 0.284 565 P C -1.417 175.732 177.300 -0.251 0.000 1.432 565 P CA -0.342 62.567 63.100 -0.319 0.000 0.929 565 P CB 1.277 32.333 31.700 -1.073 0.000 1.158 566 A N 4.707 127.381 122.820 -0.243 0.000 2.360 566 A HA 0.400 4.716 4.320 -0.006 0.000 0.309 566 A C -0.095 177.199 177.584 -0.482 0.000 1.311 566 A CA -0.686 51.133 52.037 -0.364 0.000 0.805 566 A CB 0.717 19.511 19.000 -0.344 0.000 1.144 566 A HN 0.310 nan 8.150 nan 0.000 0.486 567 V N 2.898 122.355 119.914 -0.760 0.000 2.572 567 V HA 0.229 4.345 4.120 -0.006 0.000 0.291 567 V C 1.280 176.897 176.094 -0.795 0.000 1.039 567 V CA 1.332 63.154 62.300 -0.797 0.000 1.055 567 V CB 1.193 32.422 31.823 -0.990 0.000 0.969 567 V HN 1.115 nan 8.190 nan 0.000 0.482 568 S N 1.798 117.251 115.700 -0.411 0.000 2.733 568 S HA 0.043 4.509 4.470 -0.006 0.000 0.247 568 S C 0.792 175.334 174.600 -0.095 0.000 1.043 568 S CA 0.082 58.138 58.200 -0.239 0.000 1.066 568 S CB -0.374 62.718 63.200 -0.180 0.000 1.045 568 S HN 0.902 nan 8.310 nan 0.000 0.586 569 N N 0.587 119.233 118.700 -0.091 0.000 2.251 569 N HA 0.313 5.049 4.740 -0.006 0.000 0.217 569 N C 0.208 175.748 175.510 0.049 0.000 1.124 569 N CA -0.450 52.583 53.050 -0.029 0.000 0.843 569 N CB 0.081 38.530 38.487 -0.064 0.000 1.024 569 N HN 0.304 nan 8.380 nan 0.000 0.501 570 M N 0.875 120.543 119.600 0.114 0.000 2.649 570 M HA 0.388 4.865 4.480 -0.006 0.000 0.294 570 M C -0.836 175.614 176.300 0.251 0.000 1.206 570 M CA -0.961 54.473 55.300 0.223 0.000 0.928 570 M CB 2.362 35.154 32.600 0.319 0.000 1.571 570 M HN 0.072 nan 8.290 nan 0.000 0.501 571 L N 2.373 123.747 121.223 0.252 0.000 2.319 571 L HA 0.482 4.818 4.340 -0.006 0.000 0.281 571 L C -1.449 175.548 176.870 0.212 0.000 1.005 571 L CA -0.999 53.970 54.840 0.214 0.000 0.828 571 L CB 1.239 43.370 42.059 0.119 0.000 1.227 571 L HN 0.531 nan 8.230 nan 0.000 0.415 572 L N 4.897 126.251 121.223 0.218 0.000 2.331 572 L HA 0.381 4.717 4.340 -0.006 0.000 0.278 572 L C -0.325 176.606 176.870 0.101 0.000 1.106 572 L CA 0.422 55.268 54.840 0.011 0.000 0.824 572 L CB 1.190 43.237 42.059 -0.020 0.000 1.142 572 L HN 0.732 nan 8.230 nan 0.000 0.443 573 E N 5.754 125.921 120.200 -0.054 0.000 2.185 573 E HA 0.580 4.926 4.350 -0.006 0.000 0.261 573 E C -1.571 174.971 176.600 -0.097 0.000 0.879 573 E CA -0.445 55.948 56.400 -0.011 0.000 0.756 573 E CB 0.909 30.605 29.700 -0.007 0.000 1.152 573 E HN 0.685 nan 8.360 nan 0.000 0.416 574 I N 3.696 124.225 120.570 -0.067 0.000 2.499 574 I HA 0.378 4.544 4.170 -0.006 0.000 0.288 574 I C 0.857 176.763 176.117 -0.352 0.000 1.048 574 I CA -0.921 60.176 61.300 -0.338 0.000 1.062 574 I CB 2.114 39.888 38.000 -0.377 0.000 1.238 574 I HN 0.886 nan 8.210 nan 0.000 0.426 575 G N 4.024 112.524 108.800 -0.499 0.000 2.337 575 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.290 575 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.290 575 G C 1.011 176.000 174.900 0.148 0.000 1.003 575 G CA 0.921 46.002 45.100 -0.032 0.000 0.825 575 G HN 1.640 nan 8.290 nan 0.000 0.509 576 G N -2.145 106.682 108.800 0.043 0.000 2.213 576 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.236 576 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.236 576 G C 0.410 175.318 174.900 0.013 0.000 0.991 576 G CA 0.265 45.407 45.100 0.069 0.000 0.629 576 G HN 1.294 nan 8.290 nan 0.000 0.517 577 L N 1.417 122.600 121.223 -0.067 0.000 2.326 577 L HA 0.524 4.860 4.340 -0.006 0.000 0.278 577 L C 0.201 176.858 176.870 -0.355 0.000 1.092 577 L CA -0.534 54.143 54.840 -0.272 0.000 0.810 577 L CB 0.943 42.736 42.059 -0.445 0.000 1.153 577 L HN 0.144 nan 8.230 nan 0.000 0.439 578 E N 3.602 123.551 120.200 -0.418 0.000 2.092 578 E HA 0.289 4.635 4.350 -0.006 0.000 0.271 578 E C -1.278 175.072 176.600 -0.418 0.000 0.919 578 E CA -0.319 55.909 56.400 -0.287 0.000 0.760 578 E CB 1.150 30.765 29.700 -0.142 0.000 1.106 578 E HN 0.336 nan 8.360 nan 0.000 0.408 579 F N 1.986 121.927 119.950 -0.014 0.000 2.329 579 F HA 0.062 4.584 4.527 -0.007 0.000 0.362 579 F C 1.628 177.471 175.800 0.073 0.000 1.113 579 F CA -0.465 57.544 58.000 0.016 0.000 1.212 579 F CB 0.657 39.646 39.000 -0.017 0.000 1.509 579 F HN 0.386 nan 8.300 nan 0.000 0.546 580 S N 0.794 116.603 115.700 0.182 0.000 2.488 580 S HA 0.004 4.471 4.470 -0.006 0.000 0.246 580 S C 0.847 175.582 174.600 0.225 0.000 0.992 580 S CA 0.522 58.827 58.200 0.175 0.000 0.963 580 S CB -0.154 63.133 63.200 0.144 0.000 0.754 580 S HN 0.485 nan 8.310 nan 0.000 0.519 581 A N 0.434 123.433 122.820 0.298 0.000 2.385 581 A HA 0.606 4.922 4.320 -0.006 0.000 0.290 581 A C -0.080 177.725 177.584 0.367 0.000 1.094 581 A CA -0.513 51.724 52.037 0.335 0.000 0.729 581 A CB 0.734 19.963 19.000 0.381 0.000 1.194 581 A HN 1.012 nan 8.150 nan 0.000 0.442 582 C N 0.124 119.606 119.300 0.304 0.000 3.364 582 C HA 0.381 4.837 4.460 -0.006 0.000 0.298 582 C C -2.739 172.399 174.990 0.247 0.000 2.497 582 C CA -1.457 57.709 59.018 0.247 0.000 1.389 582 C CB -0.668 27.238 27.740 0.276 0.000 2.592 582 C HN 0.580 nan 8.230 nan 0.000 0.509 583 P HA 0.115 nan 4.420 nan 0.000 0.261 583 P C -0.502 176.836 177.300 0.063 0.000 1.158 583 P CA 1.418 64.499 63.100 -0.031 0.000 0.758 583 P CB 0.136 31.808 31.700 -0.046 0.000 0.763 584 F N 0.155 120.057 119.950 -0.080 0.000 2.588 584 F HA 0.785 5.308 4.527 -0.006 0.000 0.314 584 F C -0.559 175.136 175.800 -0.174 0.000 1.069 584 F CA -1.298 56.644 58.000 -0.096 0.000 0.931 584 F CB 1.656 40.475 39.000 -0.303 0.000 1.260 584 F HN 0.409 nan 8.300 nan 0.000 0.465 585 S N 0.439 116.209 115.700 0.118 0.000 2.607 585 S HA 0.969 5.435 4.470 -0.006 0.000 0.273 585 S C -0.808 173.756 174.600 -0.060 0.000 1.148 585 S CA -0.093 58.100 58.200 -0.011 0.000 0.833 585 S CB 1.557 64.766 63.200 0.016 0.000 1.130 585 S HN 1.649 nan 8.310 nan 0.000 0.470 586 G N -0.059 108.673 108.800 -0.112 0.000 3.400 586 G HA2 0.681 4.637 3.960 -0.006 0.000 0.167 586 G HA3 0.681 4.637 3.960 -0.006 0.000 0.167 586 G C -1.624 173.321 174.900 0.076 0.000 1.196 586 G CA -0.078 44.922 45.100 -0.167 0.000 1.174 586 G HN 1.334 nan 8.290 nan 0.000 0.681 587 W N -1.325 119.953 121.300 -0.037 0.000 3.075 587 W HA 0.814 5.470 4.660 -0.006 0.000 0.334 587 W C -1.696 174.807 176.519 -0.026 0.000 1.243 587 W CA -2.063 55.279 57.345 -0.005 0.000 1.170 587 W CB 0.402 29.908 29.460 0.076 0.000 1.452 587 W HN 0.432 nan 8.180 nan 0.000 0.572 588 Y N 2.511 122.992 120.300 0.301 0.000 2.379 588 Y HA 0.322 4.868 4.550 -0.006 0.000 0.337 588 Y C 0.804 176.753 175.900 0.081 0.000 1.238 588 Y CA -0.435 57.718 58.100 0.088 0.000 1.405 588 Y CB 1.016 39.437 38.460 -0.065 0.000 1.310 588 Y HN 0.427 nan 8.280 nan 0.000 0.569 589 M N 1.913 121.638 119.600 0.208 0.000 2.227 589 M HA 0.353 4.829 4.480 -0.006 0.000 0.335 589 M C 1.108 177.391 176.300 -0.028 0.000 1.053 589 M CA -0.199 55.153 55.300 0.087 0.000 0.973 589 M CB 1.386 34.014 32.600 0.046 0.000 1.623 589 M HN 0.872 nan 8.290 nan 0.000 0.434 590 G N 1.800 110.545 108.800 -0.092 0.000 2.732 590 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.222 590 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.222 590 G C 1.146 175.911 174.900 -0.226 0.000 1.203 590 G CA 2.225 47.206 45.100 -0.199 0.000 0.780 590 G HN 0.896 nan 8.290 nan 0.000 0.621 591 T N -0.801 113.672 114.554 -0.134 0.000 2.760 591 T HA -0.175 4.171 4.350 -0.006 0.000 0.269 591 T C 1.936 176.496 174.700 -0.232 0.000 1.047 591 T CA 1.941 63.928 62.100 -0.188 0.000 1.139 591 T CB -0.452 68.282 68.868 -0.223 0.000 0.855 591 T HN 0.580 nan 8.240 nan 0.000 0.471 592 E N 0.803 120.881 120.200 -0.202 0.000 2.070 592 E HA -0.098 4.248 4.350 -0.006 0.000 0.197 592 E C 2.131 178.488 176.600 -0.404 0.000 1.004 592 E CA 1.711 57.999 56.400 -0.186 0.000 0.805 592 E CB -0.322 29.401 29.700 0.039 0.000 0.744 592 E HN 0.640 nan 8.360 nan 0.000 0.451 593 I N 0.022 120.183 120.570 -0.681 0.000 2.260 593 I HA -0.071 4.095 4.170 -0.006 0.000 0.237 593 I C 2.635 178.207 176.117 -0.910 0.000 1.075 593 I CA 0.915 61.510 61.300 -1.175 0.000 1.376 593 I CB -0.748 36.379 38.000 -1.454 0.000 1.107 593 I HN 0.109 nan 8.210 nan 0.000 0.420 594 G N 0.899 109.372 108.800 -0.545 0.000 2.491 594 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.218 594 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.218 594 G C 1.632 176.475 174.900 -0.095 0.000 1.180 594 G CA 1.474 46.460 45.100 -0.190 0.000 0.774 594 G HN 0.235 nan 8.290 nan 0.000 0.562 595 V N 0.194 120.012 119.914 -0.160 0.000 2.341 595 V HA 0.041 4.157 4.120 -0.006 0.000 0.240 595 V C 2.895 178.921 176.094 -0.113 0.000 1.035 595 V CA 1.265 63.496 62.300 -0.115 0.000 1.033 595 V CB -0.338 31.393 31.823 -0.153 0.000 0.678 595 V HN 0.135 nan 8.190 nan 0.000 0.464 596 R N 0.730 121.127 120.500 -0.171 0.000 2.057 596 R HA -0.043 4.293 4.340 -0.006 0.000 0.229 596 R C 1.933 178.161 176.300 -0.120 0.000 1.136 596 R CA 1.501 57.517 56.100 -0.140 0.000 0.952 596 R CB -1.003 29.206 30.300 -0.153 0.000 0.848 596 R HN 0.529 nan 8.270 nan 0.000 0.430 597 D N -0.310 119.928 120.400 -0.271 0.000 2.149 597 D HA -0.102 4.534 4.640 -0.006 0.000 0.201 597 D C 2.026 178.289 176.300 -0.062 0.000 0.972 597 D CA 1.056 54.892 54.000 -0.273 0.000 0.835 597 D CB -0.157 40.156 40.800 -0.813 0.000 0.966 597 D HN 0.339 nan 8.370 nan 0.000 0.476 598 Y N 0.153 120.339 120.300 -0.190 0.000 2.231 598 Y HA -0.069 4.477 4.550 -0.006 0.000 0.294 598 Y C 2.497 178.437 175.900 0.066 0.000 1.120 598 Y CA 0.395 58.467 58.100 -0.047 0.000 1.141 598 Y CB 0.233 38.623 38.460 -0.117 0.000 1.022 598 Y HN 0.006 nan 8.280 nan 0.000 0.523 599 C N -0.822 118.588 119.300 0.184 0.000 2.735 599 C HA 0.101 4.557 4.460 -0.006 0.000 0.271 599 C C 0.393 175.431 174.990 0.080 0.000 1.281 599 C CA -0.792 58.299 59.018 0.121 0.000 1.719 599 C CB -0.921 26.863 27.740 0.074 0.000 2.024 599 C HN 0.294 nan 8.230 nan 0.000 0.566 600 D N 1.480 121.916 120.400 0.060 0.000 2.548 600 D HA -0.040 4.596 4.640 -0.006 0.000 0.231 600 D C 0.912 177.249 176.300 0.062 0.000 1.142 600 D CA 0.648 54.670 54.000 0.038 0.000 0.866 600 D CB 0.369 41.188 40.800 0.032 0.000 1.190 600 D HN 0.179 nan 8.370 nan 0.000 0.469 601 N N 0.126 118.851 118.700 0.041 0.000 2.166 601 N HA -0.115 4.621 4.740 -0.006 0.000 0.186 601 N C 1.488 177.028 175.510 0.049 0.000 1.019 601 N CA 0.789 53.867 53.050 0.047 0.000 0.856 601 N CB 0.170 38.676 38.487 0.032 0.000 0.993 601 N HN 0.141 nan 8.380 nan 0.000 0.426 602 S N -0.281 115.445 115.700 0.043 0.000 2.461 602 S HA 0.118 4.584 4.470 -0.006 0.000 0.228 602 S C 1.122 175.753 174.600 0.051 0.000 1.005 602 S CA 0.460 58.685 58.200 0.042 0.000 0.942 602 S CB 0.172 63.395 63.200 0.038 0.000 0.776 602 S HN 0.195 nan 8.310 nan 0.000 0.514 603 R N -0.063 120.487 120.500 0.083 0.000 1.364 603 R HA 0.245 4.581 4.340 -0.006 0.000 0.097 603 R C 1.407 177.766 176.300 0.098 0.000 0.962 603 R CA 0.075 56.252 56.100 0.128 0.000 1.960 603 R CB -1.293 29.138 30.300 0.218 0.000 1.053 603 R HN 0.245 nan 8.270 nan 0.000 0.714 604 Y N 1.130 121.554 120.300 0.207 0.000 2.293 604 Y HA -0.148 4.398 4.550 -0.007 0.000 0.291 604 Y C 0.801 176.794 175.900 0.154 0.000 1.137 604 Y CA 1.290 59.527 58.100 0.228 0.000 1.202 604 Y CB -0.376 38.301 38.460 0.362 0.000 0.990 604 Y HN 0.485 nan 8.280 nan 0.000 0.537 605 N N 0.278 119.131 118.700 0.255 0.000 2.696 605 N HA -0.216 4.521 4.740 -0.006 0.000 0.256 605 N C 0.157 175.765 175.510 0.164 0.000 1.031 605 N CA 0.774 53.924 53.050 0.167 0.000 0.730 605 N CB -1.435 37.119 38.487 0.111 0.000 0.894 605 N HN 0.636 nan 8.380 nan 0.000 0.544 606 I N -2.881 117.795 120.570 0.177 0.000 3.812 606 I HA 0.125 4.292 4.170 -0.006 0.000 0.320 606 I C 1.573 177.764 176.117 0.124 0.000 1.276 606 I CA -0.375 61.000 61.300 0.125 0.000 1.164 606 I CB -0.104 37.930 38.000 0.057 0.000 1.009 606 I HN 0.191 nan 8.210 nan 0.000 0.431 607 L N 1.168 122.485 121.223 0.156 0.000 2.012 607 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 607 L C 2.672 179.715 176.870 0.288 0.000 1.073 607 L CA 1.923 56.889 54.840 0.210 0.000 0.748 607 L CB -0.431 41.735 42.059 0.179 0.000 0.891 607 L HN 0.425 nan 8.230 nan 0.000 0.431 608 E N 0.252 120.609 120.200 0.262 0.000 2.021 608 E HA -0.291 4.055 4.350 -0.006 0.000 0.200 608 E C 2.021 178.650 176.600 0.048 0.000 1.015 608 E CA 1.968 58.476 56.400 0.179 0.000 0.824 608 E CB -0.040 29.726 29.700 0.110 0.000 0.762 608 E HN 0.574 nan 8.360 nan 0.000 0.454 609 E N -0.090 120.129 120.200 0.032 0.000 2.171 609 E HA -0.199 4.147 4.350 -0.006 0.000 0.197 609 E C 2.159 178.742 176.600 -0.029 0.000 0.997 609 E CA 1.492 57.880 56.400 -0.021 0.000 0.810 609 E CB -0.257 29.438 29.700 -0.009 0.000 0.738 609 E HN 0.189 nan 8.360 nan 0.000 0.467 610 V N 1.489 121.431 119.914 0.046 0.000 2.548 610 V HA -0.168 3.948 4.120 -0.006 0.000 0.249 610 V C 2.495 178.637 176.094 0.080 0.000 1.055 610 V CA 1.522 63.882 62.300 0.100 0.000 1.065 610 V CB -0.381 31.552 31.823 0.182 0.000 0.681 610 V HN 0.450 nan 8.190 nan 0.000 0.462 611 A N 0.211 123.084 122.820 0.087 0.000 1.898 611 A HA -0.189 4.127 4.320 -0.006 0.000 0.216 611 A C 2.265 179.765 177.584 -0.141 0.000 1.181 611 A CA 1.687 53.756 52.037 0.053 0.000 0.620 611 A CB -0.350 18.696 19.000 0.076 0.000 0.819 611 A HN 0.537 nan 8.150 nan 0.000 0.442 612 K N 0.134 120.415 120.400 -0.198 0.000 2.001 612 K HA -0.174 4.142 4.320 -0.006 0.000 0.214 612 K C 1.832 178.216 176.600 -0.360 0.000 1.050 612 K CA 1.542 57.674 56.287 -0.258 0.000 0.934 612 K CB -0.266 32.101 32.500 -0.221 0.000 0.718 612 K HN 0.251 nan 8.250 nan 0.000 0.443 613 K N 0.598 120.707 120.400 -0.486 0.000 2.218 613 K HA -0.117 4.200 4.320 -0.006 0.000 0.205 613 K C 1.907 177.875 176.600 -1.055 0.000 1.046 613 K CA 1.390 57.110 56.287 -0.946 0.000 0.933 613 K CB -0.195 31.425 32.500 -1.466 0.000 0.728 613 K HN 0.329 nan 8.250 nan 0.000 0.454 614 M N 0.073 119.317 119.600 -0.595 0.000 2.541 614 M HA -0.034 4.442 4.480 -0.006 0.000 0.252 614 M C -0.479 175.652 176.300 -0.281 0.000 1.125 614 M CA 0.156 55.224 55.300 -0.387 0.000 1.091 614 M CB -0.069 32.471 32.600 -0.099 0.000 1.420 614 M HN 0.017 nan 8.290 nan 0.000 0.486 615 D N 1.659 121.894 120.400 -0.276 0.000 2.990 615 D HA -0.137 4.499 4.640 -0.006 0.000 0.245 615 D C -1.402 174.815 176.300 -0.138 0.000 1.120 615 D CA 0.433 54.308 54.000 -0.208 0.000 0.838 615 D CB -0.725 39.955 40.800 -0.199 0.000 1.000 615 D HN 0.236 nan 8.370 nan 0.000 0.420 616 L N 1.020 122.161 121.223 -0.135 0.000 2.342 616 L HA 0.436 4.772 4.340 -0.006 0.000 0.271 616 L C 0.512 177.292 176.870 -0.150 0.000 1.008 616 L CA -1.133 53.660 54.840 -0.077 0.000 0.818 616 L CB 1.598 43.670 42.059 0.022 0.000 1.296 616 L HN 0.065 nan 8.230 nan 0.000 0.427 617 D N 3.076 123.421 120.400 -0.090 0.000 2.367 617 D HA 0.121 4.757 4.640 -0.006 0.000 0.255 617 D C 0.563 176.728 176.300 -0.226 0.000 1.300 617 D CA 0.157 54.082 54.000 -0.125 0.000 0.959 617 D CB 0.894 41.669 40.800 -0.041 0.000 1.064 617 D HN 0.412 nan 8.370 nan 0.000 0.509 618 M N 2.771 122.068 119.600 -0.505 0.000 2.628 618 M HA 0.081 4.557 4.480 -0.006 0.000 0.232 618 M C 1.830 177.906 176.300 -0.374 0.000 1.128 618 M CA -0.029 54.653 55.300 -1.031 0.000 1.040 618 M CB 0.397 32.185 32.600 -1.353 0.000 1.608 618 M HN 0.174 nan 8.290 nan 0.000 0.507 619 R N 0.701 121.107 120.500 -0.156 0.000 2.066 619 R HA -0.020 4.316 4.340 -0.006 0.000 0.232 619 R C 0.240 176.580 176.300 0.067 0.000 1.131 619 R CA 1.008 57.085 56.100 -0.037 0.000 0.955 619 R CB 0.003 30.282 30.300 -0.035 0.000 0.851 619 R HN 0.064 nan 8.270 nan 0.000 0.432 620 K N -0.064 120.408 120.400 0.119 0.000 2.244 620 K HA 0.089 4.405 4.320 -0.006 0.000 0.260 620 K C 0.614 177.362 176.600 0.247 0.000 0.951 620 K CA -0.159 56.218 56.287 0.149 0.000 0.826 620 K CB 1.869 34.426 32.500 0.095 0.000 1.108 620 K HN 0.055 nan 8.250 nan 0.000 0.433 621 T N -1.665 113.005 114.554 0.193 0.000 2.977 621 T HA -0.131 4.215 4.350 -0.006 0.000 0.271 621 T C 1.127 175.863 174.700 0.060 0.000 1.105 621 T CA 1.553 63.724 62.100 0.119 0.000 1.116 621 T CB -0.220 68.670 68.868 0.036 0.000 0.878 621 T HN 0.387 nan 8.240 nan 0.000 0.509 622 S N 2.083 117.831 115.700 0.080 0.000 2.507 622 S HA -0.074 4.393 4.470 -0.006 0.000 0.235 622 S C 2.264 176.906 174.600 0.070 0.000 0.988 622 S CA 0.876 59.109 58.200 0.055 0.000 0.944 622 S CB -0.585 62.645 63.200 0.049 0.000 0.762 622 S HN 0.849 nan 8.310 nan 0.000 0.526 623 S N 1.998 117.776 115.700 0.130 0.000 2.428 623 S HA 0.168 4.634 4.470 -0.006 0.000 0.230 623 S C 0.883 175.555 174.600 0.119 0.000 1.014 623 S CA 0.171 58.461 58.200 0.150 0.000 0.957 623 S CB -0.785 62.561 63.200 0.243 0.000 0.784 623 S HN 0.479 nan 8.310 nan 0.000 0.499 624 L N 1.186 122.440 121.223 0.053 0.000 3.512 624 L HA -0.141 4.195 4.340 -0.006 0.000 0.446 624 L C 1.341 178.213 176.870 0.004 0.000 1.290 624 L CA 0.558 55.371 54.840 -0.045 0.000 0.871 624 L CB -2.271 39.784 42.059 -0.007 0.000 1.767 624 L HN 0.751 nan 8.230 nan 0.000 0.855 625 W N -0.344 120.971 121.300 0.025 0.000 2.476 625 W HA -0.036 4.620 4.660 -0.006 0.000 0.281 625 W C 1.656 178.199 176.519 0.040 0.000 1.230 625 W CA 0.937 58.300 57.345 0.029 0.000 1.287 625 W CB -0.562 28.907 29.460 0.015 0.000 1.108 625 W HN 0.242 nan 8.180 nan 0.000 0.567 626 K N 1.008 120.949 120.400 -0.765 0.000 2.097 626 K HA -0.152 4.164 4.320 -0.006 0.000 0.206 626 K C 1.453 177.921 176.600 -0.220 0.000 1.049 626 K CA 2.239 58.123 56.287 -0.672 0.000 0.933 626 K CB -0.221 31.702 32.500 -0.962 0.000 0.717 626 K HN 0.016 nan 8.250 nan 0.000 0.442 627 D N 0.423 120.713 120.400 -0.183 0.000 2.117 627 D HA -0.134 4.502 4.640 -0.006 0.000 0.198 627 D C 1.947 178.260 176.300 0.022 0.000 0.982 627 D CA 0.947 54.906 54.000 -0.069 0.000 0.828 627 D CB 0.056 40.818 40.800 -0.062 0.000 0.967 627 D HN 0.148 nan 8.370 nan 0.000 0.464 628 Q N -0.046 119.795 119.800 0.069 0.000 2.050 628 Q HA -0.103 4.234 4.340 -0.006 0.000 0.202 628 Q C 2.155 178.266 176.000 0.186 0.000 0.980 628 Q CA 1.431 57.315 55.803 0.135 0.000 0.840 628 Q CB -0.104 28.733 28.738 0.166 0.000 0.898 628 Q HN 0.281 nan 8.270 nan 0.000 0.424 629 A N 0.524 123.473 122.820 0.216 0.000 1.877 629 A HA -0.201 4.115 4.320 -0.006 0.000 0.216 629 A C 1.986 179.706 177.584 0.227 0.000 1.186 629 A CA 1.334 53.532 52.037 0.268 0.000 0.620 629 A CB -0.828 18.349 19.000 0.296 0.000 0.822 629 A HN 0.444 nan 8.150 nan 0.000 0.443 630 L N 0.123 121.430 121.223 0.141 0.000 2.081 630 L HA -0.152 4.184 4.340 -0.006 0.000 0.212 630 L C 2.263 179.198 176.870 0.108 0.000 1.080 630 L CA 2.046 56.947 54.840 0.101 0.000 0.754 630 L CB -0.397 41.677 42.059 0.026 0.000 0.893 630 L HN 0.169 nan 8.230 nan 0.000 0.433 631 V N -1.082 118.901 119.914 0.115 0.000 2.809 631 V HA -0.142 3.974 4.120 -0.006 0.000 0.256 631 V C 2.485 178.662 176.094 0.139 0.000 1.080 631 V CA 1.315 63.682 62.300 0.111 0.000 1.102 631 V CB -0.485 31.403 31.823 0.107 0.000 0.705 631 V HN 0.390 nan 8.190 nan 0.000 0.475 632 E N 0.400 120.731 120.200 0.218 0.000 2.076 632 E HA -0.026 4.320 4.350 -0.006 0.000 0.190 632 E C 2.038 178.790 176.600 0.253 0.000 0.979 632 E CA 0.936 57.518 56.400 0.304 0.000 0.807 632 E CB -0.239 29.753 29.700 0.486 0.000 0.761 632 E HN 0.528 nan 8.360 nan 0.000 0.454 633 I N 0.823 121.578 120.570 0.308 0.000 2.099 633 I HA -0.339 3.827 4.170 -0.006 0.000 0.239 633 I C 1.519 177.712 176.117 0.126 0.000 1.066 633 I CA 1.534 63.028 61.300 0.324 0.000 1.324 633 I CB -0.363 37.817 38.000 0.301 0.000 1.037 633 I HN 0.117 nan 8.210 nan 0.000 0.401 634 N N 0.545 119.293 118.700 0.080 0.000 2.443 634 N HA -0.075 4.661 4.740 -0.006 0.000 0.184 634 N C 1.732 177.213 175.510 -0.049 0.000 1.037 634 N CA 0.853 53.907 53.050 0.007 0.000 0.896 634 N CB -0.068 38.428 38.487 0.014 0.000 0.959 634 N HN 0.371 nan 8.380 nan 0.000 0.442 635 I N -0.093 120.421 120.570 -0.095 0.000 2.584 635 I HA -0.101 4.065 4.170 -0.006 0.000 0.255 635 I C 2.179 178.090 176.117 -0.343 0.000 1.145 635 I CA 0.299 61.475 61.300 -0.207 0.000 1.462 635 I CB -0.134 37.710 38.000 -0.260 0.000 1.102 635 I HN 0.163 nan 8.210 nan 0.000 0.433 636 A N 0.572 123.122 122.820 -0.451 0.000 1.858 636 A HA -0.156 4.160 4.320 -0.006 0.000 0.216 636 A C 2.410 179.909 177.584 -0.142 0.000 1.190 636 A CA 1.582 53.307 52.037 -0.519 0.000 0.617 636 A CB -0.982 17.470 19.000 -0.914 0.000 0.827 636 A HN 0.191 nan 8.150 nan 0.000 0.443 637 V N 0.341 120.216 119.914 -0.066 0.000 2.252 637 V HA -0.301 3.815 4.120 -0.006 0.000 0.249 637 V C 2.598 178.667 176.094 -0.041 0.000 1.056 637 V CA 2.248 64.534 62.300 -0.023 0.000 1.022 637 V CB -0.762 30.984 31.823 -0.128 0.000 0.641 637 V HN 0.588 nan 8.190 nan 0.000 0.445 638 L N -1.492 119.686 121.223 -0.076 0.000 2.141 638 L HA -0.188 4.148 4.340 -0.006 0.000 0.209 638 L C 2.452 179.337 176.870 0.025 0.000 1.094 638 L CA 1.679 56.491 54.840 -0.046 0.000 0.763 638 L CB -0.737 41.292 42.059 -0.050 0.000 0.908 638 L HN 0.446 nan 8.230 nan 0.000 0.437 639 Y N 0.766 120.992 120.300 -0.124 0.000 2.163 639 Y HA -0.224 4.323 4.550 -0.006 0.000 0.288 639 Y C 2.710 178.573 175.900 -0.061 0.000 1.136 639 Y CA 1.568 59.587 58.100 -0.136 0.000 1.147 639 Y CB -0.270 38.029 38.460 -0.269 0.000 0.987 639 Y HN 0.051 nan 8.280 nan 0.000 0.509 640 S N 0.377 115.972 115.700 -0.176 0.000 2.335 640 S HA -0.161 4.305 4.470 -0.006 0.000 0.216 640 S C 1.796 176.349 174.600 -0.077 0.000 1.032 640 S CA 1.439 59.529 58.200 -0.185 0.000 1.000 640 S CB -0.974 62.248 63.200 0.037 0.000 0.928 640 S HN 0.427 nan 8.310 nan 0.000 0.434 641 F N 2.191 122.061 119.950 -0.134 0.000 2.111 641 F HA -0.234 4.290 4.527 -0.007 0.000 0.300 641 F C 2.682 178.407 175.800 -0.125 0.000 1.088 641 F CA 1.516 59.459 58.000 -0.094 0.000 1.243 641 F CB -0.792 38.177 39.000 -0.051 0.000 0.996 641 F HN 0.284 nan 8.300 nan 0.000 0.483 642 Q N -1.070 118.749 119.800 0.032 0.000 2.119 642 Q HA -0.136 4.200 4.340 -0.006 0.000 0.201 642 Q C 2.372 178.289 176.000 -0.138 0.000 0.972 642 Q CA 1.632 57.404 55.803 -0.053 0.000 0.847 642 Q CB -0.323 28.386 28.738 -0.049 0.000 0.903 642 Q HN 0.287 nan 8.270 nan 0.000 0.433 643 S N 1.088 116.633 115.700 -0.258 0.000 2.371 643 S HA -0.100 4.366 4.470 -0.006 0.000 0.224 643 S C 0.975 175.458 174.600 -0.194 0.000 1.029 643 S CA 1.140 59.165 58.200 -0.292 0.000 0.978 643 S CB -0.081 62.806 63.200 -0.522 0.000 0.833 643 S HN 0.324 nan 8.310 nan 0.000 0.466 644 D N 0.498 120.785 120.400 -0.189 0.000 2.336 644 D HA 0.150 4.786 4.640 -0.006 0.000 0.229 644 D C 0.524 176.740 176.300 -0.141 0.000 1.061 644 D CA 0.247 54.149 54.000 -0.163 0.000 0.875 644 D CB -0.104 40.575 40.800 -0.201 0.000 0.904 644 D HN 0.073 nan 8.370 nan 0.000 0.525 645 K N -1.034 119.294 120.400 -0.120 0.000 3.274 645 K HA -0.151 4.165 4.320 -0.006 0.000 0.300 645 K C -0.653 175.891 176.600 -0.095 0.000 1.230 645 K CA 0.240 56.469 56.287 -0.096 0.000 0.884 645 K CB -1.535 30.913 32.500 -0.086 0.000 1.242 645 K HN 0.059 nan 8.250 nan 0.000 0.467 646 V N 0.918 120.766 119.914 -0.109 0.000 2.607 646 V HA 0.189 4.305 4.120 -0.006 0.000 0.289 646 V C 1.021 177.140 176.094 0.041 0.000 1.053 646 V CA -0.435 61.812 62.300 -0.089 0.000 0.996 646 V CB 1.686 33.337 31.823 -0.286 0.000 0.995 646 V HN 0.202 nan 8.190 nan 0.000 0.476 647 T N 5.775 120.339 114.554 0.017 0.000 2.916 647 T HA 0.535 4.882 4.350 -0.006 0.000 0.303 647 T C -0.247 174.528 174.700 0.124 0.000 1.025 647 T CA 0.528 62.581 62.100 -0.079 0.000 1.142 647 T CB 0.165 68.809 68.868 -0.372 0.000 0.947 647 T HN 0.562 nan 8.240 nan 0.000 0.544 648 I N 1.957 122.537 120.570 0.017 0.000 2.897 648 I HA 0.538 4.704 4.170 -0.006 0.000 0.299 648 I C -1.739 174.424 176.117 0.076 0.000 1.527 648 I CA -0.858 60.512 61.300 0.116 0.000 0.979 648 I CB 1.921 39.924 38.000 0.005 0.000 1.360 648 I HN 0.414 nan 8.210 nan 0.000 0.495 649 V N 4.892 124.903 119.914 0.161 0.000 2.638 649 V HA 0.453 4.569 4.120 -0.006 0.000 0.306 649 V C -1.287 174.840 176.094 0.054 0.000 1.052 649 V CA -0.377 62.005 62.300 0.136 0.000 0.885 649 V CB 2.167 34.160 31.823 0.282 0.000 0.999 649 V HN 0.829 nan 8.190 nan 0.000 0.424 650 D N 4.503 124.901 120.400 -0.004 0.000 2.344 650 D HA 0.144 4.780 4.640 -0.006 0.000 0.244 650 D C 1.311 177.530 176.300 -0.134 0.000 1.134 650 D CA 0.170 54.115 54.000 -0.091 0.000 0.930 650 D CB 0.432 41.148 40.800 -0.141 0.000 1.175 650 D HN 0.735 nan 8.370 nan 0.000 0.437 651 H N 0.083 119.037 119.070 -0.194 0.000 2.456 651 H HA -0.150 4.402 4.556 -0.006 0.000 0.296 651 H C 0.957 176.170 175.328 -0.192 0.000 1.079 651 H CA 1.226 57.142 56.048 -0.220 0.000 1.322 651 H CB -0.493 29.093 29.762 -0.293 0.000 1.388 651 H HN 0.497 nan 8.280 nan 0.000 0.538 652 H N 1.600 120.486 119.070 -0.306 0.000 2.299 652 H HA -0.089 4.463 4.556 -0.006 0.000 0.302 652 H C 2.638 177.952 175.328 -0.023 0.000 1.078 652 H CA 1.939 57.908 56.048 -0.131 0.000 1.323 652 H CB -0.190 29.460 29.762 -0.187 0.000 1.381 652 H HN 0.556 nan 8.280 nan 0.000 0.498 653 S N 0.788 116.541 115.700 0.089 0.000 2.387 653 S HA 0.031 4.497 4.470 -0.006 0.000 0.226 653 S C 2.451 177.114 174.600 0.104 0.000 1.026 653 S CA 0.691 58.944 58.200 0.090 0.000 0.972 653 S CB -0.363 62.880 63.200 0.070 0.000 0.814 653 S HN 0.432 nan 8.310 nan 0.000 0.477 654 A N 2.637 125.511 122.820 0.091 0.000 1.883 654 A HA -0.093 4.223 4.320 -0.006 0.000 0.217 654 A C 2.610 180.273 177.584 0.132 0.000 1.186 654 A CA 2.521 54.622 52.037 0.107 0.000 0.624 654 A CB -1.866 17.178 19.000 0.073 0.000 0.822 654 A HN 0.784 nan 8.150 nan 0.000 0.444 655 T N -2.342 112.284 114.554 0.121 0.000 2.821 655 T HA -0.138 4.208 4.350 -0.006 0.000 0.267 655 T C 1.713 176.542 174.700 0.214 0.000 1.046 655 T CA 1.646 63.848 62.100 0.169 0.000 1.139 655 T CB -0.266 68.679 68.868 0.128 0.000 0.871 655 T HN 0.408 nan 8.240 nan 0.000 0.454 656 E N 2.486 122.786 120.200 0.166 0.000 2.047 656 E HA -0.127 4.219 4.350 -0.006 0.000 0.191 656 E C 2.470 179.160 176.600 0.150 0.000 0.987 656 E CA 1.792 58.279 56.400 0.146 0.000 0.799 656 E CB -0.736 29.034 29.700 0.116 0.000 0.752 656 E HN 0.692 nan 8.360 nan 0.000 0.449 657 S N -0.386 115.411 115.700 0.161 0.000 2.383 657 S HA -0.184 4.282 4.470 -0.006 0.000 0.229 657 S C 2.068 176.799 174.600 0.218 0.000 1.030 657 S CA 1.095 59.392 58.200 0.162 0.000 1.002 657 S CB -0.861 62.434 63.200 0.157 0.000 0.829 657 S HN 0.355 nan 8.310 nan 0.000 0.467 658 F N 2.308 122.317 119.950 0.098 0.000 2.269 658 F HA 0.092 4.615 4.527 -0.007 0.000 0.301 658 F C 1.854 177.736 175.800 0.137 0.000 1.082 658 F CA 0.450 58.528 58.000 0.129 0.000 1.360 658 F CB -0.267 38.788 39.000 0.091 0.000 1.041 658 F HN 0.146 nan 8.300 nan 0.000 0.512 659 I N 0.295 120.889 120.570 0.039 0.000 2.353 659 I HA -0.233 3.933 4.170 -0.006 0.000 0.248 659 I C 2.433 178.513 176.117 -0.063 0.000 1.119 659 I CA 1.169 62.435 61.300 -0.057 0.000 1.417 659 I CB -1.193 36.837 38.000 0.049 0.000 1.078 659 I HN 0.170 nan 8.210 nan 0.000 0.421 660 K N 0.147 120.557 120.400 0.016 0.000 2.057 660 K HA -0.253 4.063 4.320 -0.006 0.000 0.206 660 K C 2.306 178.922 176.600 0.025 0.000 1.050 660 K CA 1.417 57.720 56.287 0.028 0.000 0.935 660 K CB -0.200 32.338 32.500 0.062 0.000 0.715 660 K HN 0.250 nan 8.250 nan 0.000 0.439 661 H N 0.864 119.891 119.070 -0.072 0.000 2.319 661 H HA -0.081 4.472 4.556 -0.007 0.000 0.299 661 H C 1.967 177.202 175.328 -0.155 0.000 1.092 661 H CA 2.251 58.248 56.048 -0.086 0.000 1.302 661 H CB -0.173 29.558 29.762 -0.052 0.000 1.373 661 H HN 0.126 nan 8.280 nan 0.000 0.497 662 M N 0.025 119.367 119.600 -0.429 0.000 2.149 662 M HA -0.162 4.314 4.480 -0.006 0.000 0.261 662 M C 2.036 178.295 176.300 -0.069 0.000 1.064 662 M CA 1.990 57.074 55.300 -0.359 0.000 1.102 662 M CB -0.127 32.263 32.600 -0.349 0.000 1.369 662 M HN 0.463 nan 8.290 nan 0.000 0.408 663 E N -0.131 120.028 120.200 -0.068 0.000 2.204 663 E HA -0.144 4.202 4.350 -0.006 0.000 0.194 663 E C 1.449 178.055 176.600 0.010 0.000 0.989 663 E CA 1.041 57.436 56.400 -0.008 0.000 0.824 663 E CB -0.242 29.445 29.700 -0.021 0.000 0.756 663 E HN 0.660 nan 8.360 nan 0.000 0.477 664 N N 0.610 119.291 118.700 -0.032 0.000 2.148 664 N HA -0.114 4.622 4.740 -0.006 0.000 0.186 664 N C 1.683 177.153 175.510 -0.067 0.000 1.031 664 N CA 0.548 53.587 53.050 -0.017 0.000 0.848 664 N CB 0.125 38.632 38.487 0.033 0.000 1.005 664 N HN 0.011 nan 8.380 nan 0.000 0.427 665 E N 0.444 120.520 120.200 -0.208 0.000 2.160 665 E HA -0.179 4.167 4.350 -0.006 0.000 0.195 665 E C 1.420 177.851 176.600 -0.282 0.000 0.991 665 E CA 1.132 57.349 56.400 -0.306 0.000 0.810 665 E CB -0.240 29.138 29.700 -0.537 0.000 0.742 665 E HN 0.548 nan 8.360 nan 0.000 0.466 666 Y N 0.443 120.654 120.300 -0.149 0.000 2.243 666 Y HA -0.088 4.459 4.550 -0.006 0.000 0.293 666 Y C 2.668 178.522 175.900 -0.076 0.000 1.124 666 Y CA 1.165 59.205 58.100 -0.101 0.000 1.159 666 Y CB -0.072 38.333 38.460 -0.091 0.000 1.008 666 Y HN -0.070 nan 8.280 nan 0.000 0.527 667 R N 0.371 120.916 120.500 0.074 0.000 2.080 667 R HA -0.182 4.154 4.340 -0.006 0.000 0.236 667 R C 2.294 178.596 176.300 0.002 0.000 1.137 667 R CA 2.313 58.434 56.100 0.035 0.000 0.943 667 R CB -1.006 29.310 30.300 0.026 0.000 0.846 667 R HN 0.540 nan 8.270 nan 0.000 0.431 668 C N -2.320 116.970 119.300 -0.017 0.000 2.674 668 C HA 0.452 4.908 4.460 -0.006 0.000 0.276 668 C C 2.273 177.234 174.990 -0.048 0.000 1.300 668 C CA -0.165 58.841 59.018 -0.019 0.000 1.732 668 C CB -0.267 27.478 27.740 0.009 0.000 2.076 668 C HN 0.470 nan 8.230 nan 0.000 0.548 669 R N 0.572 121.013 120.500 -0.099 0.000 2.394 669 R HA 0.326 4.662 4.340 -0.006 0.000 0.220 669 R C 1.360 177.558 176.300 -0.169 0.000 0.887 669 R CA 0.851 56.871 56.100 -0.132 0.000 1.034 669 R CB 0.393 30.585 30.300 -0.180 0.000 1.179 669 R HN 0.637 nan 8.270 nan 0.000 0.561 670 G N 0.293 108.981 108.800 -0.187 0.000 2.212 670 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.255 670 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.255 670 G C 0.070 174.748 174.900 -0.370 0.000 1.062 670 G CA 0.196 45.180 45.100 -0.194 0.000 0.815 670 G HN 0.801 nan 8.290 nan 0.000 0.497 671 G N -2.462 105.875 108.800 -0.772 0.000 2.368 671 G HA2 0.547 4.503 3.960 -0.006 0.000 0.302 671 G HA3 0.547 4.503 3.960 -0.006 0.000 0.302 671 G C -0.612 173.815 174.900 -0.788 0.000 1.329 671 G CA 0.564 45.043 45.100 -1.035 0.000 0.935 671 G HN 2.097 nan 8.290 nan 0.000 0.590 672 C N 1.884 120.901 119.300 -0.473 0.000 3.102 672 C HA 0.508 4.964 4.460 -0.006 0.000 0.386 672 C C -2.617 172.200 174.990 -0.288 0.000 1.065 672 C CA -0.785 58.025 59.018 -0.346 0.000 1.299 672 C CB 0.593 28.101 27.740 -0.387 0.000 1.660 672 C HN 0.768 nan 8.230 nan 0.000 0.517 673 P HA 0.347 nan 4.420 nan 0.000 0.262 673 P C -0.463 176.680 177.300 -0.262 0.000 1.199 673 P CA 0.821 63.445 63.100 -0.793 0.000 0.763 673 P CB 0.861 31.940 31.700 -1.035 0.000 0.790 674 A N 3.024 125.783 122.820 -0.102 0.000 2.398 674 A HA 0.374 4.691 4.320 -0.006 0.000 0.301 674 A C -0.651 176.993 177.584 0.099 0.000 1.041 674 A CA -0.580 51.511 52.037 0.091 0.000 0.711 674 A CB 1.148 20.308 19.000 0.267 0.000 1.240 674 A HN 0.445 nan 8.150 nan 0.000 0.420 675 D N 2.389 122.844 120.400 0.092 0.000 2.479 675 D HA 0.081 4.717 4.640 -0.006 0.000 0.218 675 D C 0.890 177.322 176.300 0.220 0.000 1.131 675 D CA -0.503 53.578 54.000 0.137 0.000 0.916 675 D CB 0.131 40.969 40.800 0.063 0.000 1.022 675 D HN 0.627 nan 8.370 nan 0.000 0.515 676 W N 3.727 125.085 121.300 0.097 0.000 2.290 676 W HA -0.334 4.322 4.660 -0.007 0.000 0.318 676 W C 1.724 178.292 176.519 0.082 0.000 1.248 676 W CA 1.513 58.906 57.345 0.079 0.000 1.263 676 W CB -0.102 29.376 29.460 0.029 0.000 1.147 676 W HN 0.279 nan 8.180 nan 0.000 0.494 677 V N -0.661 119.521 119.914 0.447 0.000 2.392 677 V HA -0.326 3.790 4.120 -0.006 0.000 0.249 677 V C 1.641 177.814 176.094 0.131 0.000 1.059 677 V CA 2.205 64.709 62.300 0.340 0.000 1.051 677 V CB -0.986 31.063 31.823 0.376 0.000 0.658 677 V HN 0.325 nan 8.190 nan 0.000 0.455 678 W N -1.208 120.068 121.300 -0.039 0.000 2.588 678 W HA 0.190 4.846 4.660 -0.006 0.000 0.277 678 W C 2.248 178.660 176.519 -0.179 0.000 1.221 678 W CA 0.091 57.386 57.345 -0.082 0.000 1.355 678 W CB -0.178 29.258 29.460 -0.041 0.000 1.083 678 W HN 0.066 nan 8.180 nan 0.000 0.581 679 I N 0.125 120.680 120.570 -0.026 0.000 2.286 679 I HA -0.122 4.044 4.170 -0.006 0.000 0.248 679 I C 0.623 176.559 176.117 -0.301 0.000 1.115 679 I CA 0.955 62.127 61.300 -0.213 0.000 1.392 679 I CB -1.614 36.257 38.000 -0.216 0.000 1.065 679 I HN -0.389 nan 8.210 nan 0.000 0.418 680 V N 3.487 123.128 119.914 -0.455 0.000 2.508 680 V HA 0.110 4.226 4.120 -0.006 0.000 0.281 680 V C -1.867 174.050 176.094 -0.295 0.000 1.041 680 V CA -1.181 60.841 62.300 -0.463 0.000 1.016 680 V CB 0.258 31.581 31.823 -0.833 0.000 0.984 680 V HN 0.115 nan 8.190 nan 0.000 0.478 681 P HA 0.074 nan 4.420 nan 0.000 0.266 681 P C -2.000 175.162 177.300 -0.229 0.000 1.193 681 P CA -0.796 62.169 63.100 -0.225 0.000 0.770 681 P CB 0.054 31.608 31.700 -0.245 0.000 0.836 682 P HA 0.086 nan 4.420 nan 0.000 0.255 682 P C -0.303 176.880 177.300 -0.195 0.000 1.427 682 P CA 0.684 63.664 63.100 -0.199 0.000 0.863 682 P CB -0.122 31.457 31.700 -0.201 0.000 1.444 683 M N -4.048 115.399 119.600 -0.254 0.000 2.471 683 M HA 0.413 4.889 4.480 -0.006 0.000 0.284 683 M C -0.576 175.568 176.300 -0.259 0.000 1.203 683 M CA -0.398 54.757 55.300 -0.242 0.000 0.915 683 M CB 1.599 34.034 32.600 -0.276 0.000 1.734 683 M HN -0.323 nan 8.290 nan 0.000 0.485 684 S N 1.268 116.889 115.700 -0.132 0.000 3.533 684 S HA -0.188 4.278 4.470 -0.006 0.000 0.347 684 S C 1.126 175.691 174.600 -0.057 0.000 1.101 684 S CA 1.140 59.310 58.200 -0.051 0.000 1.009 684 S CB -1.745 61.499 63.200 0.074 0.000 0.916 684 S HN 1.222 nan 8.310 nan 0.000 0.496 685 G N 1.688 110.437 108.800 -0.086 0.000 2.574 685 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.220 685 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.220 685 G C 1.477 176.287 174.900 -0.150 0.000 1.173 685 G CA 1.626 46.704 45.100 -0.036 0.000 0.772 685 G HN 0.858 nan 8.290 nan 0.000 0.585 686 S N 0.963 116.367 115.700 -0.494 0.000 2.387 686 S HA -0.159 4.307 4.470 -0.006 0.000 0.230 686 S C 2.281 176.728 174.600 -0.256 0.000 1.035 686 S CA 1.584 59.292 58.200 -0.820 0.000 1.014 686 S CB -0.456 62.361 63.200 -0.639 0.000 0.836 686 S HN 0.610 nan 8.310 nan 0.000 0.466 687 I N 1.122 121.655 120.570 -0.063 0.000 3.646 687 I HA 0.205 4.371 4.170 -0.006 0.000 0.301 687 I C 0.318 176.528 176.117 0.154 0.000 1.276 687 I CA -0.044 61.303 61.300 0.078 0.000 1.254 687 I CB -1.038 37.023 38.000 0.102 0.000 1.020 687 I HN 0.231 nan 8.210 nan 0.000 0.473 688 T N -1.524 113.104 114.554 0.123 0.000 2.824 688 T HA 0.410 4.756 4.350 -0.006 0.000 0.280 688 T C -1.464 173.324 174.700 0.147 0.000 0.995 688 T CA -1.983 60.215 62.100 0.164 0.000 1.009 688 T CB 1.895 70.842 68.868 0.130 0.000 0.955 688 T HN -0.093 nan 8.240 nan 0.000 0.452 689 P HA -0.133 nan 4.420 nan 0.000 0.218 689 P C 1.704 179.128 177.300 0.206 0.000 1.148 689 P CA 1.109 64.339 63.100 0.216 0.000 0.822 689 P CB -0.312 31.500 31.700 0.188 0.000 0.784 690 V N -4.667 115.347 119.914 0.168 0.000 3.305 690 V HA -0.109 4.007 4.120 -0.006 0.000 0.269 690 V C 2.230 178.400 176.094 0.126 0.000 1.157 690 V CA 0.897 63.287 62.300 0.150 0.000 1.157 690 V CB -2.109 29.778 31.823 0.107 0.000 0.772 690 V HN -0.122 nan 8.190 nan 0.000 0.498 691 F N 1.542 121.461 119.950 -0.052 0.000 2.259 691 F HA 0.004 4.528 4.527 -0.006 0.000 0.298 691 F C 2.361 178.290 175.800 0.215 0.000 1.088 691 F CA 1.695 59.724 58.000 0.049 0.000 1.358 691 F CB -0.087 38.796 39.000 -0.195 0.000 1.040 691 F HN 0.265 nan 8.300 nan 0.000 0.505 692 H N -0.910 118.495 119.070 0.558 0.000 2.539 692 H HA 0.140 4.692 4.556 -0.006 0.000 0.269 692 H C 0.430 175.996 175.328 0.397 0.000 0.980 692 H CA 0.150 56.470 56.048 0.453 0.000 1.152 692 H CB -0.356 29.654 29.762 0.412 0.000 1.407 692 H HN 0.236 nan 8.280 nan 0.000 0.564 693 Q N 1.841 121.897 119.800 0.427 0.000 2.286 693 Q HA 0.133 4.469 4.340 -0.006 0.000 0.257 693 Q C -0.516 175.709 176.000 0.376 0.000 0.941 693 Q CA -0.100 55.904 55.803 0.335 0.000 0.912 693 Q CB 0.721 29.610 28.738 0.251 0.000 1.192 693 Q HN 0.216 nan 8.270 nan 0.000 0.410 694 E N 3.440 123.806 120.200 0.276 0.000 2.229 694 E HA 0.335 4.681 4.350 -0.006 0.000 0.283 694 E C -0.863 175.864 176.600 0.213 0.000 1.030 694 E CA -0.143 56.395 56.400 0.231 0.000 0.836 694 E CB 0.741 30.563 29.700 0.203 0.000 1.068 694 E HN 0.623 nan 8.360 nan 0.000 0.401 695 M N 3.568 123.322 119.600 0.256 0.000 2.465 695 M HA 0.383 4.859 4.480 -0.006 0.000 0.316 695 M C -0.904 175.513 176.300 0.194 0.000 1.121 695 M CA -0.661 54.785 55.300 0.244 0.000 0.934 695 M CB 1.680 34.467 32.600 0.311 0.000 1.692 695 M HN 0.265 nan 8.290 nan 0.000 0.444 696 L N 2.379 123.719 121.223 0.196 0.000 2.282 696 L HA 0.456 4.792 4.340 -0.006 0.000 0.288 696 L C -0.527 176.431 176.870 0.147 0.000 1.033 696 L CA -0.556 54.407 54.840 0.205 0.000 0.807 696 L CB 1.282 43.517 42.059 0.293 0.000 1.209 696 L HN 0.641 nan 8.230 nan 0.000 0.423 697 N N 3.140 121.922 118.700 0.137 0.000 2.417 697 N HA 0.496 5.232 4.740 -0.006 0.000 0.274 697 N C -1.568 174.013 175.510 0.119 0.000 0.987 697 N CA -0.283 52.772 53.050 0.009 0.000 0.912 697 N CB 0.898 39.401 38.487 0.028 0.000 1.177 697 N HN 0.349 nan 8.380 nan 0.000 0.490 698 Y N -0.336 119.968 120.300 0.007 0.000 2.597 698 Y HA 0.579 5.125 4.550 -0.007 0.000 0.340 698 Y C -0.514 175.366 175.900 -0.033 0.000 1.097 698 Y CA -1.349 56.749 58.100 -0.004 0.000 1.037 698 Y CB 1.145 39.620 38.460 0.025 0.000 1.305 698 Y HN 0.136 nan 8.280 nan 0.000 0.463 699 R N 2.281 122.840 120.500 0.099 0.000 2.196 699 R HA 0.582 4.919 4.340 -0.006 0.000 0.340 699 R C -1.225 175.090 176.300 0.026 0.000 1.043 699 R CA -0.270 55.827 56.100 -0.005 0.000 0.883 699 R CB 0.589 30.855 30.300 -0.056 0.000 1.078 699 R HN 0.638 nan 8.270 nan 0.000 0.462 700 L N 1.418 122.636 121.223 -0.007 0.000 2.342 700 L HA 0.520 4.856 4.340 -0.006 0.000 0.271 700 L C 0.149 176.996 176.870 -0.038 0.000 1.008 700 L CA -0.734 54.111 54.840 0.008 0.000 0.818 700 L CB 2.387 44.462 42.059 0.026 0.000 1.296 700 L HN 0.484 nan 8.230 nan 0.000 0.427 701 T N 2.077 116.623 114.554 -0.014 0.000 2.856 701 T HA 0.463 4.809 4.350 -0.006 0.000 0.283 701 T C -2.525 172.195 174.700 0.034 0.000 1.008 701 T CA -1.327 60.758 62.100 -0.026 0.000 0.997 701 T CB 2.054 70.909 68.868 -0.021 0.000 0.992 701 T HN 0.255 nan 8.240 nan 0.000 0.454 702 P HA 0.246 nan 4.420 nan 0.000 0.266 702 P C -1.070 176.125 177.300 -0.175 0.000 1.195 702 P CA -0.144 62.886 63.100 -0.117 0.000 0.768 702 P CB 0.495 32.112 31.700 -0.137 0.000 0.838 703 S N 1.139 116.692 115.700 -0.245 0.000 2.596 703 S HA 0.655 5.121 4.470 -0.006 0.000 0.270 703 S C -1.330 173.051 174.600 -0.366 0.000 1.155 703 S CA -0.847 57.194 58.200 -0.266 0.000 0.827 703 S CB 0.780 63.889 63.200 -0.150 0.000 1.130 703 S HN 0.115 nan 8.310 nan 0.000 0.467 704 F N 1.469 121.350 119.950 -0.115 0.000 2.415 704 F HA 0.564 5.087 4.527 -0.006 0.000 0.348 704 F C 0.872 176.581 175.800 -0.152 0.000 1.119 704 F CA -0.284 57.651 58.000 -0.109 0.000 1.069 704 F CB 1.356 40.257 39.000 -0.165 0.000 1.124 704 F HN 0.515 nan 8.300 nan 0.000 0.472 705 E N 2.097 122.346 120.200 0.083 0.000 2.320 705 E HA 0.321 4.667 4.350 -0.006 0.000 0.264 705 E C -1.241 175.376 176.600 0.028 0.000 0.923 705 E CA -0.894 55.496 56.400 -0.017 0.000 0.796 705 E CB 1.893 31.674 29.700 0.134 0.000 1.262 705 E HN 0.338 nan 8.360 nan 0.000 0.428 706 Y N 0.744 121.081 120.300 0.063 0.000 2.326 706 Y HA 0.234 4.781 4.550 -0.006 0.000 0.324 706 Y C 0.882 176.780 175.900 -0.003 0.000 1.291 706 Y CA -0.433 57.682 58.100 0.025 0.000 1.348 706 Y CB 0.832 39.295 38.460 0.004 0.000 1.294 706 Y HN 0.313 nan 8.280 nan 0.000 0.525 707 Q N -0.030 119.854 119.800 0.139 0.000 2.534 707 Q HA 0.587 4.923 4.340 -0.006 0.000 0.290 707 Q C -3.166 172.783 176.000 -0.085 0.000 0.991 707 Q CA -2.399 53.408 55.803 0.007 0.000 0.783 707 Q CB 1.907 30.640 28.738 -0.010 0.000 1.470 707 Q HN 0.242 nan 8.270 nan 0.000 0.406 708 P HA 0.044 nan 4.420 nan 0.000 0.269 708 P C -0.971 176.085 177.300 -0.408 0.000 1.217 708 P CA 0.035 62.992 63.100 -0.238 0.000 0.783 708 P CB 0.349 31.924 31.700 -0.208 0.000 0.898 709 D N 2.418 122.444 120.400 -0.623 0.000 2.348 709 D HA 0.043 4.679 4.640 -0.006 0.000 0.253 709 D C -1.110 174.469 176.300 -1.202 0.000 1.161 709 D CA -1.500 51.782 54.000 -1.196 0.000 0.876 709 D CB 0.490 40.221 40.800 -1.781 0.000 1.160 709 D HN 0.243 nan 8.370 nan 0.000 0.459 710 P HA -0.147 nan 4.420 nan 0.000 0.220 710 P C 0.984 177.771 177.300 -0.854 0.000 1.144 710 P CA 1.100 63.609 63.100 -0.985 0.000 0.800 710 P CB -0.092 30.751 31.700 -1.428 0.000 0.772 711 W N 0.077 120.946 121.300 -0.719 0.000 3.345 711 W HA 0.274 4.930 4.660 -0.006 0.000 0.282 711 W C 0.499 176.956 176.519 -0.103 0.000 1.302 711 W CA -0.251 56.894 57.345 -0.333 0.000 1.724 711 W CB -1.962 27.388 29.460 -0.184 0.000 1.104 711 W HN -0.095 nan 8.180 nan 0.000 0.694 712 N N -0.200 118.340 118.700 -0.267 0.000 2.171 712 N HA 0.058 4.794 4.740 -0.006 0.000 0.212 712 N C 1.041 176.496 175.510 -0.091 0.000 1.184 712 N CA 0.898 53.879 53.050 -0.115 0.000 0.888 712 N CB 0.653 39.019 38.487 -0.202 0.000 1.038 712 N HN 0.197 nan 8.380 nan 0.000 0.517 713 T N -3.965 110.530 114.554 -0.098 0.000 3.048 713 T HA 0.025 4.371 4.350 -0.006 0.000 0.254 713 T C 0.327 175.043 174.700 0.026 0.000 0.942 713 T CA -0.150 61.919 62.100 -0.052 0.000 0.931 713 T CB -0.085 68.725 68.868 -0.097 0.000 1.220 713 T HN 0.113 nan 8.240 nan 0.000 0.503 714 H N 2.996 122.061 119.070 -0.009 0.000 3.026 714 H HA 0.368 4.920 4.556 -0.007 0.000 0.289 714 H C -0.518 174.890 175.328 0.134 0.000 1.022 714 H CA 0.141 56.246 56.048 0.095 0.000 1.477 714 H CB 0.490 30.417 29.762 0.276 0.000 1.510 714 H HN 0.125 nan 8.280 nan 0.000 0.535 715 V N 7.004 126.765 119.914 -0.255 0.000 2.488 715 V HA 0.065 4.181 4.120 -0.006 0.000 0.277 715 V C 0.151 176.239 176.094 -0.010 0.000 1.046 715 V CA -0.541 61.715 62.300 -0.073 0.000 0.986 715 V CB -0.240 31.559 31.823 -0.040 0.000 0.989 715 V HN 0.992 nan 8.190 nan 0.000 0.475 716 W N 0.000 121.265 121.300 -0.058 0.000 2.388 716 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 716 W CA 0.000 57.352 57.345 0.012 0.000 1.226 716 W CB 0.000 29.444 29.460 -0.026 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535