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 3jt4_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.254 176.300 -0.076 0.000 0.893 299 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 299 R CB 0.000 30.130 30.300 -0.283 0.000 0.687 300 F N 3.247 123.258 119.950 0.101 0.000 2.445 300 F HA 0.404 5.503 4.527 0.952 0.000 0.359 300 F C 0.108 175.971 175.800 0.105 0.000 1.101 300 F CA -0.163 57.910 58.000 0.123 0.000 1.177 300 F CB 0.726 39.761 39.000 0.059 0.000 1.110 300 F HN -0.038 nan 8.300 nan 0.000 0.522 301 L N 4.476 125.864 121.223 0.275 0.000 2.329 301 L HA 0.465 5.376 4.340 0.952 0.000 0.279 301 L C -0.166 176.777 176.870 0.121 0.000 1.014 301 L CA -0.893 54.010 54.840 0.105 0.000 0.814 301 L CB 1.753 43.748 42.059 -0.106 0.000 1.257 301 L HN 0.538 nan 8.230 nan 0.000 0.424 302 K N 2.570 123.013 120.400 0.071 0.000 2.156 302 K HA 0.596 5.487 4.320 0.952 0.000 0.271 302 K C -0.941 175.670 176.600 0.019 0.000 0.995 302 K CA -0.630 55.680 56.287 0.039 0.000 0.890 302 K CB 2.318 34.824 32.500 0.010 0.000 1.073 302 K HN 0.401 nan 8.250 nan 0.000 0.454 303 V N -0.263 119.635 119.914 -0.026 0.000 2.604 303 V HA 0.547 5.238 4.120 0.952 0.000 0.305 303 V C -0.674 175.361 176.094 -0.100 0.000 1.043 303 V CA -1.021 61.260 62.300 -0.032 0.000 0.888 303 V CB 1.527 33.331 31.823 -0.032 0.000 0.995 303 V HN 0.738 nan 8.190 nan 0.000 0.429 304 K N 3.348 123.702 120.400 -0.078 0.000 2.259 304 K HA 0.460 5.352 4.320 0.952 0.000 0.252 304 K C -0.690 175.818 176.600 -0.153 0.000 0.936 304 K CA -0.662 55.490 56.287 -0.224 0.000 0.810 304 K CB 1.743 33.965 32.500 -0.462 0.000 1.143 304 K HN 0.890 nan 8.250 nan 0.000 0.427 305 N N 3.885 122.486 118.700 -0.166 0.000 2.422 305 N HA 0.097 5.409 4.740 0.952 0.000 0.266 305 N C -0.411 175.052 175.510 -0.078 0.000 1.007 305 N CA -0.308 52.739 53.050 -0.005 0.000 0.941 305 N CB 0.523 39.030 38.487 0.034 0.000 1.115 305 N HN 0.695 nan 8.380 nan 0.000 0.492 306 W N 1.986 123.367 121.300 0.136 0.000 3.047 306 W HA 0.166 5.398 4.660 0.952 0.000 0.250 306 W C 1.994 178.573 176.519 0.100 0.000 1.314 306 W CA -0.220 57.200 57.345 0.125 0.000 1.540 306 W CB 0.400 29.956 29.460 0.160 0.000 1.127 306 W HN 0.674 nan 8.180 nan 0.000 0.679 307 E N -0.161 120.166 120.200 0.212 0.000 2.127 307 E HA -0.114 4.807 4.350 0.952 0.000 0.191 307 E C 1.977 178.586 176.600 0.016 0.000 0.964 307 E CA 1.716 58.138 56.400 0.036 0.000 0.832 307 E CB 0.071 29.701 29.700 -0.118 0.000 0.790 307 E HN 0.184 nan 8.360 nan 0.000 0.465 308 T N -2.788 111.773 114.554 0.011 0.000 3.014 308 T HA 0.114 5.035 4.350 0.952 0.000 0.250 308 T C 0.458 175.125 174.700 -0.054 0.000 1.060 308 T CA 0.497 62.586 62.100 -0.018 0.000 1.040 308 T CB 0.312 69.173 68.868 -0.012 0.000 0.971 308 T HN 0.051 nan 8.240 nan 0.000 0.497 309 D N 0.030 120.370 120.400 -0.099 0.000 2.946 309 D HA -0.124 5.087 4.640 0.952 0.000 0.202 309 D C -0.121 176.076 176.300 -0.171 0.000 1.068 309 D CA 0.636 54.531 54.000 -0.175 0.000 1.011 309 D CB -1.930 38.790 40.800 -0.133 0.000 1.105 309 D HN 0.469 nan 8.370 nan 0.000 0.425 310 V N 1.147 120.984 119.914 -0.127 0.000 2.540 310 V HA 0.120 4.811 4.120 0.952 0.000 0.297 310 V C 0.922 176.922 176.094 -0.157 0.000 1.024 310 V CA 0.110 62.338 62.300 -0.119 0.000 1.105 310 V CB 1.393 33.165 31.823 -0.086 0.000 0.938 310 V HN -0.029 nan 8.190 nan 0.000 0.482 311 V N 7.297 127.120 119.914 -0.152 0.000 2.409 311 V HA 0.493 5.184 4.120 0.952 0.000 0.291 311 V C -0.055 175.947 176.094 -0.153 0.000 1.020 311 V CA -0.458 61.745 62.300 -0.162 0.000 0.848 311 V CB 1.541 33.275 31.823 -0.148 0.000 0.990 311 V HN 0.628 nan 8.190 nan 0.000 0.430 312 L N 3.444 124.540 121.223 -0.213 0.000 2.330 312 L HA 0.692 5.603 4.340 0.952 0.000 0.271 312 L C 0.096 176.885 176.870 -0.136 0.000 1.013 312 L CA -0.448 54.235 54.840 -0.262 0.000 0.816 312 L CB 2.329 43.995 42.059 -0.655 0.000 1.287 312 L HN 0.511 nan 8.230 nan 0.000 0.435 313 T N 0.109 114.685 114.554 0.038 0.000 2.779 313 T HA 0.210 5.131 4.350 0.952 0.000 0.280 313 T C -0.820 174.121 174.700 0.401 0.000 0.987 313 T CA -0.443 61.764 62.100 0.179 0.000 0.966 313 T CB 1.287 70.235 68.868 0.133 0.000 0.933 313 T HN 0.427 nan 8.240 nan 0.000 0.442 314 D N 2.142 122.798 120.400 0.427 0.000 2.233 314 D HA 0.260 5.471 4.640 0.952 0.000 0.240 314 D C 0.830 177.340 176.300 0.349 0.000 1.074 314 D CA -0.338 53.935 54.000 0.456 0.000 0.838 314 D CB 1.642 42.731 40.800 0.482 0.000 1.124 314 D HN 0.635 nan 8.370 nan 0.000 0.475 315 T N 0.903 115.555 114.554 0.163 0.000 2.958 315 T HA -0.018 4.903 4.350 0.952 0.000 0.256 315 T C 1.776 176.314 174.700 -0.269 0.000 0.983 315 T CA -0.234 61.836 62.100 -0.051 0.000 0.924 315 T CB 0.047 68.934 68.868 0.032 0.000 1.136 315 T HN 0.238 nan 8.240 nan 0.000 0.506 316 L N 3.014 124.145 121.223 -0.153 0.000 2.201 316 L HA -0.025 4.887 4.340 0.952 0.000 0.212 316 L C 2.552 179.195 176.870 -0.378 0.000 1.105 316 L CA 1.798 56.531 54.840 -0.180 0.000 0.775 316 L CB -0.831 41.203 42.059 -0.041 0.000 0.913 316 L HN 0.584 nan 8.230 nan 0.000 0.440 317 H N -1.224 117.445 119.070 -0.669 0.000 2.518 317 H HA -0.136 4.992 4.556 0.952 0.000 0.289 317 H C 1.854 176.863 175.328 -0.531 0.000 1.051 317 H CA 1.420 56.764 56.048 -1.172 0.000 1.280 317 H CB -0.607 28.454 29.762 -1.167 0.000 1.380 317 H HN 0.442 nan 8.280 nan 0.000 0.566 318 L N 0.628 121.309 121.223 -0.905 0.000 2.291 318 L HA -0.066 4.846 4.340 0.952 0.000 0.214 318 L C 1.926 178.618 176.870 -0.297 0.000 1.120 318 L CA 0.976 55.482 54.840 -0.557 0.000 0.799 318 L CB -0.187 41.532 42.059 -0.565 0.000 0.925 318 L HN 0.150 nan 8.230 nan 0.000 0.446 319 K N -0.278 119.971 120.400 -0.252 0.000 2.522 319 K HA 0.052 4.943 4.320 0.952 0.000 0.194 319 K C 0.758 177.319 176.600 -0.065 0.000 1.026 319 K CA -0.153 56.059 56.287 -0.126 0.000 1.119 319 K CB 0.175 32.623 32.500 -0.086 0.000 0.856 319 K HN 0.027 nan 8.250 nan 0.000 0.513 320 S N 0.287 115.935 115.700 -0.086 0.000 2.528 320 S HA 0.038 5.079 4.470 0.952 0.000 0.277 320 S C 0.961 175.569 174.600 0.014 0.000 1.297 320 S CA -0.227 57.979 58.200 0.010 0.000 1.052 320 S CB 1.168 64.380 63.200 0.021 0.000 0.917 320 S HN 0.231 nan 8.310 nan 0.000 0.492 321 T N 4.816 119.393 114.554 0.039 0.000 3.146 321 T HA 0.326 5.247 4.350 0.952 0.000 0.235 321 T C 0.690 175.407 174.700 0.029 0.000 0.985 321 T CA 0.136 62.251 62.100 0.025 0.000 1.265 321 T CB -0.441 68.442 68.868 0.025 0.000 0.946 321 T HN 0.588 nan 8.240 nan 0.000 0.418 322 L N 1.751 122.995 121.223 0.035 0.000 2.475 322 L HA 0.378 5.289 4.340 0.952 0.000 0.250 322 L C 0.492 177.386 176.870 0.039 0.000 1.224 322 L CA -0.318 54.540 54.840 0.030 0.000 0.821 322 L CB 0.174 42.245 42.059 0.020 0.000 1.141 322 L HN 0.335 nan 8.230 nan 0.000 0.494 323 E N -0.964 119.256 120.200 0.033 0.000 2.250 323 E HA 0.176 5.097 4.350 0.952 0.000 0.269 323 E C 0.289 176.914 176.600 0.042 0.000 1.018 323 E CA -0.026 56.396 56.400 0.037 0.000 0.873 323 E CB 1.437 31.155 29.700 0.030 0.000 1.134 323 E HN 0.710 nan 8.360 nan 0.000 0.403 324 T N -1.836 112.746 114.554 0.046 0.000 3.037 324 T HA 0.244 5.165 4.350 0.952 0.000 0.252 324 T C 1.397 176.124 174.700 0.044 0.000 1.073 324 T CA 0.378 62.508 62.100 0.049 0.000 1.091 324 T CB 0.306 69.209 68.868 0.059 0.000 0.935 324 T HN 0.761 nan 8.240 nan 0.000 0.488 325 G N 0.609 109.434 108.800 0.041 0.000 2.258 325 G HA2 -0.264 4.268 3.960 0.952 0.000 0.233 325 G HA3 -0.264 4.268 3.960 0.952 0.000 0.233 325 G C 0.372 175.296 174.900 0.040 0.000 1.006 325 G CA -0.171 44.954 45.100 0.041 0.000 0.620 325 G HN 0.754 nan 8.290 nan 0.000 0.511 326 C N 1.812 121.135 119.300 0.039 0.000 2.595 326 C HA 0.795 5.827 4.460 0.952 0.000 0.384 326 C C 1.168 176.173 174.990 0.026 0.000 1.289 326 C CA 0.649 59.687 59.018 0.033 0.000 2.372 326 C CB 0.801 28.558 27.740 0.029 0.000 2.593 326 C HN 1.028 nan 8.230 nan 0.000 0.639 327 T N -1.420 113.147 114.554 0.021 0.000 2.742 327 T HA 0.387 5.308 4.350 0.952 0.000 0.282 327 T C 0.421 175.086 174.700 -0.059 0.000 1.025 327 T CA -0.489 61.609 62.100 -0.002 0.000 1.020 327 T CB 0.956 69.850 68.868 0.043 0.000 1.317 327 T HN 0.532 nan 8.240 nan 0.000 0.538 328 E N -0.183 119.917 120.200 -0.166 0.000 2.204 328 E HA -0.099 4.822 4.350 0.952 0.000 0.195 328 E C 1.701 178.123 176.600 -0.297 0.000 0.990 328 E CA 1.390 57.627 56.400 -0.271 0.000 0.821 328 E CB -0.196 29.264 29.700 -0.400 0.000 0.750 328 E HN 0.577 nan 8.360 nan 0.000 0.477 329 H N -1.288 117.786 119.070 0.006 0.000 2.520 329 H HA 0.326 5.453 4.556 0.952 0.000 0.279 329 H C 0.404 175.734 175.328 0.004 0.000 0.990 329 H CA 0.362 56.413 56.048 0.005 0.000 1.288 329 H CB 0.850 30.615 29.762 0.005 0.000 1.446 329 H HN 0.114 nan 8.280 nan 0.000 0.538 330 I N 0.510 121.140 120.570 0.101 0.000 2.644 330 I HA 0.181 4.922 4.170 0.952 0.000 0.291 330 I C -1.099 175.041 176.117 0.039 0.000 1.180 330 I CA -0.729 60.611 61.300 0.066 0.000 1.040 330 I CB 2.030 40.072 38.000 0.070 0.000 1.255 330 I HN 0.016 nan 8.210 nan 0.000 0.422 331 C N 7.876 127.192 119.300 0.027 0.000 2.285 331 C HA 0.507 5.539 4.460 0.952 0.000 0.335 331 C C 0.838 175.846 174.990 0.031 0.000 1.267 331 C CA -0.462 58.569 59.018 0.022 0.000 1.762 331 C CB 0.164 27.909 27.740 0.008 0.000 2.365 331 C HN 0.852 nan 8.230 nan 0.000 0.527 332 M N 4.942 124.565 119.600 0.039 0.000 2.673 332 M HA 0.186 5.237 4.480 0.952 0.000 0.334 332 M C 1.802 178.139 176.300 0.061 0.000 1.211 332 M CA 0.046 55.375 55.300 0.049 0.000 0.962 332 M CB 0.121 32.750 32.600 0.048 0.000 1.343 332 M HN 1.013 nan 8.290 nan 0.000 0.511 333 G N 0.980 109.816 108.800 0.060 0.000 2.479 333 G HA2 -0.199 4.333 3.960 0.952 0.000 0.220 333 G HA3 -0.199 4.333 3.960 0.952 0.000 0.220 333 G C 1.429 176.400 174.900 0.119 0.000 1.115 333 G CA 1.412 46.560 45.100 0.081 0.000 0.757 333 G HN 0.581 nan 8.290 nan 0.000 0.560 334 S N -0.401 115.363 115.700 0.107 0.000 2.540 334 S HA 0.347 5.388 4.470 0.952 0.000 0.218 334 S C 0.725 175.407 174.600 0.137 0.000 0.977 334 S CA -0.603 57.678 58.200 0.135 0.000 0.918 334 S CB 0.145 63.407 63.200 0.103 0.000 0.806 334 S HN 0.036 nan 8.310 nan 0.000 0.496 335 I N 2.712 123.351 120.570 0.115 0.000 2.496 335 I HA 0.179 4.920 4.170 0.952 0.000 0.285 335 I C 1.657 177.856 176.117 0.136 0.000 1.080 335 I CA 0.005 61.367 61.300 0.104 0.000 1.404 335 I CB 0.336 38.381 38.000 0.074 0.000 1.403 335 I HN 0.287 nan 8.210 nan 0.000 0.539 336 M N 5.705 125.390 119.600 0.140 0.000 2.099 336 M HA -0.044 5.007 4.480 0.952 0.000 0.262 336 M C 0.426 176.775 176.300 0.083 0.000 1.067 336 M CA 1.755 57.158 55.300 0.171 0.000 1.124 336 M CB -0.080 32.607 32.600 0.145 0.000 1.353 336 M HN 0.398 nan 8.290 nan 0.000 0.410 337 L N 1.649 122.890 121.223 0.029 0.000 2.457 337 L HA 0.368 5.279 4.340 0.952 0.000 0.252 337 L C -2.101 174.795 176.870 0.044 0.000 1.132 337 L CA -1.411 53.432 54.840 0.005 0.000 0.938 337 L CB 0.061 42.067 42.059 -0.089 0.000 1.246 337 L HN 0.083 nan 8.230 nan 0.000 0.476 349 R N 2.130 122.632 120.500 0.004 0.000 2.488 349 R HA 0.252 5.163 4.340 0.952 0.000 0.317 349 R C 0.542 176.859 176.300 0.028 0.000 0.941 349 R CA 0.542 56.651 56.100 0.016 0.000 1.076 349 R CB 0.023 30.334 30.300 0.018 0.000 0.917 349 R HN 0.927 nan 8.270 nan 0.000 0.407 350 T N 2.348 116.920 114.554 0.030 0.000 2.795 350 T HA 0.000 4.922 4.350 0.952 0.000 0.314 350 T C 1.485 176.214 174.700 0.049 0.000 1.069 350 T CA -0.473 61.647 62.100 0.033 0.000 1.071 350 T CB 0.901 69.787 68.868 0.028 0.000 0.988 350 T HN 0.441 nan 8.240 nan 0.000 0.543 351 K N 0.658 121.086 120.400 0.046 0.000 2.063 351 K HA -0.184 4.708 4.320 0.952 0.000 0.208 351 K C 1.884 178.527 176.600 0.072 0.000 1.048 351 K CA 1.811 58.132 56.287 0.057 0.000 0.928 351 K CB -0.239 32.280 32.500 0.032 0.000 0.713 351 K HN 0.522 nan 8.250 nan 0.000 0.442 352 D N 0.858 121.290 120.400 0.054 0.000 2.116 352 D HA -0.161 5.050 4.640 0.952 0.000 0.193 352 D C 2.021 178.366 176.300 0.075 0.000 0.998 352 D CA 1.336 55.372 54.000 0.059 0.000 0.836 352 D CB 0.011 40.834 40.800 0.039 0.000 0.951 352 D HN 0.250 nan 8.370 nan 0.000 0.449 353 Q N -0.783 119.053 119.800 0.061 0.000 2.172 353 Q HA -0.054 4.857 4.340 0.952 0.000 0.200 353 Q C 1.958 177.999 176.000 0.068 0.000 0.964 353 Q CA 0.424 56.260 55.803 0.055 0.000 0.855 353 Q CB 0.058 28.820 28.738 0.039 0.000 0.918 353 Q HN 0.224 nan 8.270 nan 0.000 0.444 354 L N -0.252 121.028 121.223 0.094 0.000 2.095 354 L HA -0.045 4.866 4.340 0.952 0.000 0.204 354 L C 1.941 178.884 176.870 0.121 0.000 1.080 354 L CA 1.341 56.250 54.840 0.115 0.000 0.759 354 L CB -0.489 41.657 42.059 0.144 0.000 0.914 354 L HN 0.108 nan 8.230 nan 0.000 0.439 355 F N 1.268 121.218 119.950 0.000 0.000 2.171 355 F HA -0.076 5.022 4.527 0.952 0.000 0.300 355 F C -0.645 175.142 175.800 -0.020 0.000 1.090 355 F CA 1.207 59.184 58.000 -0.038 0.000 1.293 355 F CB -1.468 37.503 39.000 -0.048 0.000 1.013 355 F HN 0.161 nan 8.300 nan 0.000 0.486 356 P HA -0.110 nan 4.420 nan 0.000 0.221 356 P C 1.909 179.118 177.300 -0.151 0.000 1.150 356 P CA 1.445 64.439 63.100 -0.176 0.000 0.800 356 P CB -0.045 31.640 31.700 -0.025 0.000 0.787 357 L N -1.167 120.013 121.223 -0.073 0.000 2.072 357 L HA -0.088 4.823 4.340 0.952 0.000 0.205 357 L C 2.464 179.340 176.870 0.011 0.000 1.079 357 L CA 1.382 56.218 54.840 -0.007 0.000 0.752 357 L CB -1.145 40.932 42.059 0.030 0.000 0.906 357 L HN -0.066 nan 8.230 nan 0.000 0.436 358 A N 0.246 123.024 122.820 -0.069 0.000 1.902 358 A HA -0.253 4.638 4.320 0.952 0.000 0.217 358 A C 2.376 179.876 177.584 -0.139 0.000 1.181 358 A CA 1.978 53.962 52.037 -0.088 0.000 0.623 358 A CB -0.433 18.310 19.000 -0.428 0.000 0.818 358 A HN 0.320 nan 8.150 nan 0.000 0.443 359 K N -0.195 119.956 120.400 -0.415 0.000 2.009 359 K HA -0.228 4.663 4.320 0.952 0.000 0.210 359 K C 2.122 178.668 176.600 -0.090 0.000 1.049 359 K CA 1.785 57.852 56.287 -0.367 0.000 0.929 359 K CB -0.251 31.889 32.500 -0.601 0.000 0.714 359 K HN 0.589 nan 8.250 nan 0.000 0.440 360 E N -0.407 119.765 120.200 -0.045 0.000 2.070 360 E HA -0.241 4.681 4.350 0.952 0.000 0.197 360 E C 1.917 178.589 176.600 0.121 0.000 1.004 360 E CA 1.530 57.958 56.400 0.047 0.000 0.805 360 E CB -0.210 29.517 29.700 0.046 0.000 0.744 360 E HN 0.397 nan 8.360 nan 0.000 0.451 361 F N 1.192 121.156 119.950 0.023 0.000 2.113 361 F HA -0.117 4.982 4.527 0.953 0.000 0.297 361 F C 2.012 177.868 175.800 0.092 0.000 1.103 361 F CA 1.242 59.286 58.000 0.074 0.000 1.248 361 F CB -0.304 38.752 39.000 0.094 0.000 0.999 361 F HN -0.023 nan 8.300 nan 0.000 0.475 362 L N 0.049 121.269 121.223 -0.004 0.000 2.079 362 L HA -0.238 4.673 4.340 0.952 0.000 0.210 362 L C 2.160 179.035 176.870 0.009 0.000 1.081 362 L CA 1.482 56.319 54.840 -0.005 0.000 0.752 362 L CB -0.933 41.212 42.059 0.143 0.000 0.896 362 L HN 0.104 nan 8.230 nan 0.000 0.433 363 D N -0.116 120.320 120.400 0.060 0.000 2.104 363 D HA -0.234 4.978 4.640 0.952 0.000 0.194 363 D C 2.258 178.608 176.300 0.083 0.000 0.994 363 D CA 1.576 55.661 54.000 0.141 0.000 0.830 363 D CB -0.220 40.769 40.800 0.315 0.000 0.959 363 D HN 0.535 nan 8.370 nan 0.000 0.452 364 Q N -0.514 119.264 119.800 -0.037 0.000 2.079 364 Q HA -0.227 4.685 4.340 0.952 0.000 0.200 364 Q C 2.239 178.038 176.000 -0.335 0.000 0.974 364 Q CA 1.051 56.791 55.803 -0.105 0.000 0.840 364 Q CB -0.717 28.003 28.738 -0.029 0.000 0.898 364 Q HN 0.372 nan 8.270 nan 0.000 0.430 365 Y N 0.627 120.470 120.300 -0.762 0.000 2.114 365 Y HA -0.271 4.851 4.550 0.953 0.000 0.284 365 Y C 1.674 177.114 175.900 -0.767 0.000 1.143 365 Y CA 1.793 59.202 58.100 -1.152 0.000 1.135 365 Y CB -0.539 37.167 38.460 -1.256 0.000 0.980 365 Y HN 0.120 nan 8.280 nan 0.000 0.499 366 Y N -0.511 119.419 120.300 -0.616 0.000 2.274 366 Y HA -0.204 4.917 4.550 0.952 0.000 0.290 366 Y C 2.881 178.549 175.900 -0.387 0.000 1.145 366 Y CA 1.670 59.400 58.100 -0.617 0.000 1.203 366 Y CB -0.664 37.289 38.460 -0.846 0.000 0.984 366 Y HN 0.094 nan 8.280 nan 0.000 0.533 367 S N -0.522 115.121 115.700 -0.095 0.000 2.370 367 S HA -0.240 4.802 4.470 0.952 0.000 0.226 367 S C 2.316 176.816 174.600 -0.167 0.000 1.033 367 S CA 1.619 59.787 58.200 -0.052 0.000 1.011 367 S CB -0.595 62.566 63.200 -0.064 0.000 0.852 367 S HN 0.672 nan 8.310 nan 0.000 0.457 368 S N 2.055 117.583 115.700 -0.286 0.000 2.399 368 S HA -0.062 4.979 4.470 0.952 0.000 0.231 368 S C 1.576 176.027 174.600 -0.249 0.000 1.022 368 S CA 1.155 59.225 58.200 -0.217 0.000 0.983 368 S CB -0.800 62.294 63.200 -0.176 0.000 0.803 368 S HN 0.738 nan 8.310 nan 0.000 0.480 369 I N -2.248 118.068 120.570 -0.425 0.000 3.855 369 I HA 0.437 5.178 4.170 0.952 0.000 0.327 369 I C -0.053 175.949 176.117 -0.192 0.000 1.359 369 I CA -0.664 60.437 61.300 -0.331 0.000 1.142 369 I CB -0.576 37.127 38.000 -0.495 0.000 1.041 369 I HN 0.006 nan 8.210 nan 0.000 0.403 370 K N 1.683 122.000 120.400 -0.138 0.000 3.071 370 K HA -0.171 4.720 4.320 0.952 0.000 0.265 370 K C 0.092 176.687 176.600 -0.008 0.000 1.060 370 K CA 0.731 56.986 56.287 -0.053 0.000 0.767 370 K CB -1.471 31.005 32.500 -0.041 0.000 1.241 370 K HN 0.601 nan 8.250 nan 0.000 0.486 371 R N 0.212 120.717 120.500 0.009 0.000 2.690 371 R HA 0.159 5.070 4.340 0.952 0.000 0.419 371 R C -0.321 176.065 176.300 0.145 0.000 1.090 371 R CA -0.448 55.705 56.100 0.089 0.000 1.064 371 R CB 0.272 30.648 30.300 0.126 0.000 1.391 371 R HN 0.117 nan 8.270 nan 0.000 0.586 372 F N 0.927 120.872 119.950 -0.008 0.000 2.529 372 F HA 0.220 5.318 4.527 0.952 0.000 0.365 372 F C 1.485 177.376 175.800 0.153 0.000 1.102 372 F CA 1.694 59.711 58.000 0.029 0.000 1.271 372 F CB 0.881 39.871 39.000 -0.016 0.000 1.120 372 F HN 0.472 nan 8.300 nan 0.000 0.579 373 G N 2.958 111.753 108.800 -0.009 0.000 2.184 373 G HA2 -0.304 4.228 3.960 0.952 0.000 0.264 373 G HA3 -0.304 4.228 3.960 0.952 0.000 0.264 373 G C 0.253 175.121 174.900 -0.053 0.000 0.975 373 G CA 0.377 45.432 45.100 -0.074 0.000 0.642 373 G HN 1.128 nan 8.290 nan 0.000 0.536 374 S N -0.621 115.075 115.700 -0.007 0.000 2.624 374 S HA 0.538 5.579 4.470 0.952 0.000 0.263 374 S C 1.367 175.921 174.600 -0.076 0.000 1.287 374 S CA 0.541 58.731 58.200 -0.017 0.000 0.990 374 S CB 1.770 64.988 63.200 0.030 0.000 0.950 374 S HN 0.426 nan 8.310 nan 0.000 0.561 375 K N 0.783 121.152 120.400 -0.053 0.000 2.052 375 K HA -0.241 4.651 4.320 0.952 0.000 0.215 375 K C 2.315 178.866 176.600 -0.082 0.000 1.053 375 K CA 1.807 58.057 56.287 -0.062 0.000 0.934 375 K CB -0.960 31.522 32.500 -0.029 0.000 0.717 375 K HN 0.787 nan 8.250 nan 0.000 0.450 376 A N 0.111 122.903 122.820 -0.047 0.000 1.933 376 A HA -0.226 4.665 4.320 0.952 0.000 0.218 376 A C 2.016 179.438 177.584 -0.270 0.000 1.175 376 A CA 1.798 53.814 52.037 -0.036 0.000 0.628 376 A CB -0.875 18.198 19.000 0.122 0.000 0.814 376 A HN 0.617 nan 8.150 nan 0.000 0.444 377 H N -1.298 117.379 119.070 -0.655 0.000 2.290 377 H HA -0.142 4.985 4.556 0.952 0.000 0.298 377 H C 2.016 176.977 175.328 -0.611 0.000 1.087 377 H CA 1.638 57.001 56.048 -1.142 0.000 1.291 377 H CB -0.053 29.197 29.762 -0.853 0.000 1.369 377 H HN 0.323 nan 8.280 nan 0.000 0.492 378 M N 0.830 120.177 119.600 -0.422 0.000 2.175 378 M HA -0.136 4.916 4.480 0.952 0.000 0.264 378 M C 1.626 177.796 176.300 -0.216 0.000 1.063 378 M CA 1.080 56.162 55.300 -0.364 0.000 1.119 378 M CB -0.741 31.695 32.600 -0.272 0.000 1.377 378 M HN 0.338 nan 8.290 nan 0.000 0.415 379 D N -0.275 120.028 120.400 -0.161 0.000 2.144 379 D HA -0.146 5.065 4.640 0.952 0.000 0.200 379 D C 2.105 178.366 176.300 -0.065 0.000 0.978 379 D CA 1.060 55.006 54.000 -0.090 0.000 0.833 379 D CB -0.261 40.507 40.800 -0.054 0.000 0.961 379 D HN 0.265 nan 8.370 nan 0.000 0.470 380 R N 0.307 120.756 120.500 -0.084 0.000 2.075 380 R HA -0.063 4.849 4.340 0.952 0.000 0.232 380 R C 2.091 178.387 176.300 -0.006 0.000 1.126 380 R CA 0.730 56.826 56.100 -0.008 0.000 0.963 380 R CB -0.662 29.672 30.300 0.057 0.000 0.858 380 R HN 0.045 nan 8.270 nan 0.000 0.435 381 L N 0.949 122.136 121.223 -0.061 0.000 2.017 381 L HA -0.111 4.801 4.340 0.952 0.000 0.208 381 L C 2.197 179.100 176.870 0.055 0.000 1.073 381 L CA 2.008 56.845 54.840 -0.004 0.000 0.745 381 L CB -0.707 41.295 42.059 -0.095 0.000 0.894 381 L HN 0.267 nan 8.230 nan 0.000 0.432 382 E N -0.180 120.008 120.200 -0.020 0.000 2.077 382 E HA -0.279 4.642 4.350 0.952 0.000 0.193 382 E C 2.158 178.743 176.600 -0.024 0.000 0.989 382 E CA 1.679 58.057 56.400 -0.036 0.000 0.800 382 E CB -0.179 29.485 29.700 -0.059 0.000 0.746 382 E HN 0.567 nan 8.360 nan 0.000 0.452 383 E N -0.585 119.611 120.200 -0.006 0.000 2.085 383 E HA -0.164 4.757 4.350 0.952 0.000 0.194 383 E C 1.981 178.596 176.600 0.025 0.000 0.994 383 E CA 1.568 57.975 56.400 0.012 0.000 0.801 383 E CB 0.030 29.749 29.700 0.031 0.000 0.743 383 E HN 0.187 nan 8.360 nan 0.000 0.453 384 V N 1.385 121.315 119.914 0.027 0.000 2.358 384 V HA -0.230 4.461 4.120 0.952 0.000 0.246 384 V C 2.292 178.391 176.094 0.008 0.000 1.047 384 V CA 1.925 64.216 62.300 -0.014 0.000 1.035 384 V CB -0.856 30.870 31.823 -0.162 0.000 0.658 384 V HN 0.357 nan 8.190 nan 0.000 0.452 385 N N 0.538 119.266 118.700 0.047 0.000 2.061 385 N HA -0.217 5.095 4.740 0.952 0.000 0.193 385 N C 1.797 177.215 175.510 -0.154 0.000 1.030 385 N CA 1.768 54.704 53.050 -0.189 0.000 0.856 385 N CB -0.197 38.013 38.487 -0.461 0.000 1.023 385 N HN 0.434 nan 8.380 nan 0.000 0.424 386 K N 0.061 120.406 120.400 -0.091 0.000 2.057 386 K HA -0.161 4.730 4.320 0.952 0.000 0.207 386 K C 1.972 178.558 176.600 -0.022 0.000 1.049 386 K CA 1.278 57.529 56.287 -0.062 0.000 0.931 386 K CB -0.156 32.320 32.500 -0.040 0.000 0.714 386 K HN 0.381 nan 8.250 nan 0.000 0.440 387 E N 0.919 121.127 120.200 0.013 0.000 2.072 387 E HA -0.158 4.763 4.350 0.952 0.000 0.191 387 E C 1.954 178.595 176.600 0.068 0.000 0.985 387 E CA 0.875 57.309 56.400 0.057 0.000 0.801 387 E CB 0.054 29.821 29.700 0.110 0.000 0.750 387 E HN 0.226 nan 8.360 nan 0.000 0.452 388 I N 1.049 121.659 120.570 0.067 0.000 2.202 388 I HA -0.219 4.522 4.170 0.952 0.000 0.242 388 I C 2.479 178.612 176.117 0.025 0.000 1.091 388 I CA 0.875 62.223 61.300 0.079 0.000 1.368 388 I CB -0.196 37.866 38.000 0.103 0.000 1.058 388 I HN 0.101 nan 8.210 nan 0.000 0.410 389 E N 0.199 120.383 120.200 -0.026 0.000 2.118 389 E HA -0.232 4.689 4.350 0.952 0.000 0.195 389 E C 2.310 178.899 176.600 -0.018 0.000 0.992 389 E CA 1.645 58.020 56.400 -0.042 0.000 0.804 389 E CB -0.144 29.506 29.700 -0.084 0.000 0.741 389 E HN 0.348 nan 8.360 nan 0.000 0.458 390 S N -0.363 115.333 115.700 -0.007 0.000 2.388 390 S HA -0.075 4.967 4.470 0.952 0.000 0.223 390 S C 1.984 176.592 174.600 0.013 0.000 1.034 390 S CA 1.742 59.943 58.200 0.001 0.000 0.963 390 S CB 0.048 63.249 63.200 0.003 0.000 0.827 390 S HN 0.395 nan 8.310 nan 0.000 0.481 391 T N -1.900 112.670 114.554 0.027 0.000 3.003 391 T HA 0.259 5.180 4.350 0.952 0.000 0.261 391 T C 0.954 175.676 174.700 0.038 0.000 1.003 391 T CA 1.122 63.241 62.100 0.032 0.000 0.917 391 T CB -0.033 68.860 68.868 0.041 0.000 1.084 391 T HN 1.065 nan 8.240 nan 0.000 0.522 392 S N -1.019 114.708 115.700 0.045 0.000 2.929 392 S HA -0.195 4.846 4.470 0.952 0.000 0.271 392 S C 0.272 174.916 174.600 0.072 0.000 1.295 392 S CA 1.518 59.748 58.200 0.050 0.000 1.277 392 S CB -2.655 60.565 63.200 0.033 0.000 1.557 392 S HN 1.177 nan 8.310 nan 0.000 0.666 393 T N -0.229 114.382 114.554 0.095 0.000 2.645 393 T HA 0.705 5.626 4.350 0.952 0.000 0.300 393 T C -1.584 173.256 174.700 0.233 0.000 1.210 393 T CA -0.023 62.151 62.100 0.124 0.000 1.034 393 T CB 1.399 70.274 68.868 0.013 0.000 1.537 393 T HN 1.455 nan 8.240 nan 0.000 0.492 394 Y N -0.634 119.671 120.300 0.009 0.000 2.670 394 Y HA 0.799 5.921 4.550 0.954 0.000 0.334 394 Y C -1.541 174.371 175.900 0.019 0.000 1.185 394 Y CA -1.228 56.888 58.100 0.027 0.000 1.053 394 Y CB 1.076 39.570 38.460 0.056 0.000 1.298 394 Y HN 0.386 nan 8.280 nan 0.000 0.459 395 Q N 2.372 122.183 119.800 0.018 0.000 2.316 395 Q HA 0.473 5.384 4.340 0.952 0.000 0.264 395 Q C -1.054 174.969 176.000 0.037 0.000 0.987 395 Q CA -0.797 54.973 55.803 -0.055 0.000 0.852 395 Q CB 2.925 31.675 28.738 0.021 0.000 1.287 395 Q HN 0.789 nan 8.270 nan 0.000 0.448 396 L N 2.360 123.571 121.223 -0.020 0.000 2.380 396 L HA 0.221 5.132 4.340 0.952 0.000 0.273 396 L C 0.768 177.669 176.870 0.051 0.000 1.138 396 L CA -0.490 54.389 54.840 0.065 0.000 0.832 396 L CB 0.311 42.394 42.059 0.039 0.000 1.124 396 L HN 0.198 nan 8.230 nan 0.000 0.454 397 K N 1.845 122.276 120.400 0.052 0.000 2.319 397 K HA 0.004 4.895 4.320 0.952 0.000 0.265 397 K C 0.439 177.028 176.600 -0.019 0.000 1.000 397 K CA -0.243 56.052 56.287 0.013 0.000 0.943 397 K CB 0.660 33.158 32.500 -0.004 0.000 0.950 397 K HN 0.465 nan 8.250 nan 0.000 0.485 398 D N 0.869 121.259 120.400 -0.016 0.000 2.133 398 D HA -0.173 5.038 4.640 0.952 0.000 0.195 398 D C 1.737 178.021 176.300 -0.026 0.000 0.997 398 D CA 2.194 56.178 54.000 -0.027 0.000 0.840 398 D CB -0.320 40.469 40.800 -0.018 0.000 0.947 398 D HN 0.747 nan 8.370 nan 0.000 0.452 399 T N -0.931 113.607 114.554 -0.027 0.000 2.720 399 T HA -0.173 4.748 4.350 0.952 0.000 0.268 399 T C 1.786 176.442 174.700 -0.073 0.000 1.037 399 T CA 1.294 63.387 62.100 -0.012 0.000 1.144 399 T CB -0.452 68.427 68.868 0.018 0.000 0.864 399 T HN 0.244 nan 8.240 nan 0.000 0.444 400 E N 0.857 120.921 120.200 -0.228 0.000 2.106 400 E HA 0.023 4.945 4.350 0.952 0.000 0.192 400 E C 2.114 178.796 176.600 0.136 0.000 0.984 400 E CA 0.874 57.170 56.400 -0.174 0.000 0.806 400 E CB -0.286 29.352 29.700 -0.103 0.000 0.750 400 E HN 0.347 nan 8.360 nan 0.000 0.458 401 L N 0.980 122.215 121.223 0.021 0.000 2.056 401 L HA -0.130 4.781 4.340 0.952 0.000 0.207 401 L C 2.044 178.902 176.870 -0.021 0.000 1.078 401 L CA 1.447 56.253 54.840 -0.056 0.000 0.749 401 L CB -0.113 41.859 42.059 -0.144 0.000 0.901 401 L HN 0.088 nan 8.230 nan 0.000 0.433 402 I N -1.613 118.971 120.570 0.022 0.000 2.179 402 I HA -0.338 4.403 4.170 0.952 0.000 0.242 402 I C 2.385 178.607 176.117 0.175 0.000 1.088 402 I CA 1.726 63.059 61.300 0.054 0.000 1.357 402 I CB -0.525 37.502 38.000 0.045 0.000 1.051 402 I HN 0.345 nan 8.210 nan 0.000 0.409 403 Y N 1.742 122.131 120.300 0.148 0.000 2.128 403 Y HA -0.242 4.879 4.550 0.952 0.000 0.284 403 Y C 2.391 178.489 175.900 0.329 0.000 1.154 403 Y CA 1.782 60.048 58.100 0.277 0.000 1.149 403 Y CB -0.767 37.857 38.460 0.273 0.000 0.976 403 Y HN 0.096 nan 8.280 nan 0.000 0.505 404 G N -0.260 108.752 108.800 0.352 0.000 2.421 404 G HA2 -0.265 4.266 3.960 0.952 0.000 0.216 404 G HA3 -0.265 4.266 3.960 0.952 0.000 0.216 404 G C 1.804 176.690 174.900 -0.023 0.000 1.171 404 G CA 1.035 46.248 45.100 0.190 0.000 0.775 404 G HN 0.618 nan 8.290 nan 0.000 0.543 405 A N 0.684 123.478 122.820 -0.043 0.000 1.902 405 A HA 0.024 4.915 4.320 0.952 0.000 0.217 405 A C 2.304 179.923 177.584 0.058 0.000 1.181 405 A CA 1.937 53.929 52.037 -0.074 0.000 0.623 405 A CB -0.339 18.627 19.000 -0.056 0.000 0.818 405 A HN 0.370 nan 8.150 nan 0.000 0.443 406 K N -1.399 119.085 120.400 0.141 0.000 2.097 406 K HA -0.159 4.733 4.320 0.952 0.000 0.206 406 K C 1.931 178.610 176.600 0.133 0.000 1.049 406 K CA 1.712 58.166 56.287 0.278 0.000 0.933 406 K CB -0.278 32.417 32.500 0.326 0.000 0.717 406 K HN 0.641 nan 8.250 nan 0.000 0.442 407 H N -0.186 118.802 119.070 -0.136 0.000 2.428 407 H HA 0.057 5.184 4.556 0.952 0.000 0.296 407 H C 1.853 177.042 175.328 -0.232 0.000 1.062 407 H CA 1.100 56.959 56.048 -0.316 0.000 1.350 407 H CB -0.023 29.455 29.762 -0.473 0.000 1.403 407 H HN 0.240 nan 8.280 nan 0.000 0.533 408 A N 0.398 123.128 122.820 -0.150 0.000 1.940 408 A HA -0.212 4.680 4.320 0.952 0.000 0.219 408 A C 2.028 179.588 177.584 -0.040 0.000 1.176 408 A CA 1.503 53.324 52.037 -0.361 0.000 0.631 408 A CB -0.916 17.474 19.000 -1.017 0.000 0.814 408 A HN 0.596 nan 8.150 nan 0.000 0.446 409 W N 0.778 122.062 121.300 -0.028 0.000 2.379 409 W HA -0.095 5.138 4.660 0.956 0.000 0.307 409 W C 2.353 178.826 176.519 -0.077 0.000 1.200 409 W CA 1.415 58.802 57.345 0.071 0.000 1.297 409 W CB -0.766 28.741 29.460 0.079 0.000 1.140 409 W HN 0.354 nan 8.180 nan 0.000 0.507 410 R N 0.239 120.625 120.500 -0.189 0.000 2.117 410 R HA -0.213 4.698 4.340 0.952 0.000 0.243 410 R C 1.509 177.620 176.300 -0.315 0.000 1.143 410 R CA 1.898 57.636 56.100 -0.602 0.000 0.968 410 R CB -0.505 29.014 30.300 -1.301 0.000 0.863 410 R HN 0.115 nan 8.270 nan 0.000 0.444 411 N N 0.002 118.591 118.700 -0.184 0.000 2.398 411 N HA 0.029 5.340 4.740 0.952 0.000 0.188 411 N C -0.433 175.043 175.510 -0.057 0.000 1.122 411 N CA 0.567 53.544 53.050 -0.121 0.000 0.866 411 N CB 0.540 38.966 38.487 -0.101 0.000 0.970 411 N HN 0.149 nan 8.380 nan 0.000 0.462 412 A N 1.094 123.935 122.820 0.035 0.000 2.541 412 A HA 0.148 5.039 4.320 0.952 0.000 0.293 412 A C 1.424 179.014 177.584 0.010 0.000 1.307 412 A CA -0.142 51.930 52.037 0.060 0.000 0.978 412 A CB -0.246 18.863 19.000 0.181 0.000 1.111 412 A HN 0.275 nan 8.150 nan 0.000 0.535 413 S N 2.606 118.268 115.700 -0.063 0.000 2.474 413 S HA -0.132 4.910 4.470 0.952 0.000 0.235 413 S C 1.438 176.008 174.600 -0.050 0.000 0.997 413 S CA 1.051 59.214 58.200 -0.062 0.000 0.949 413 S CB -0.180 62.950 63.200 -0.117 0.000 0.766 413 S HN 0.751 nan 8.310 nan 0.000 0.517 414 R N -0.428 120.015 120.500 -0.096 0.000 2.334 414 R HA 0.279 5.191 4.340 0.952 0.000 0.216 414 R C 0.108 176.440 176.300 0.054 0.000 0.905 414 R CA -0.002 56.056 56.100 -0.070 0.000 1.064 414 R CB 0.053 30.102 30.300 -0.420 0.000 1.046 414 R HN 0.446 nan 8.270 nan 0.000 0.508 415 C N 0.354 119.672 119.300 0.030 0.000 2.273 415 C HA 0.247 5.278 4.460 0.952 0.000 0.328 415 C C 1.868 176.843 174.990 -0.026 0.000 1.275 415 C CA -0.711 58.352 59.018 0.074 0.000 1.704 415 C CB 0.731 28.586 27.740 0.191 0.000 2.326 415 C HN 0.267 nan 8.230 nan 0.000 0.517 416 V N 5.881 125.740 119.914 -0.093 0.000 3.306 416 V HA 0.186 4.877 4.120 0.952 0.000 0.264 416 V C 1.819 177.967 176.094 0.090 0.000 1.149 416 V CA 2.176 64.335 62.300 -0.233 0.000 1.143 416 V CB -0.159 31.541 31.823 -0.205 0.000 0.767 416 V HN 1.085 nan 8.190 nan 0.000 0.476 417 G N -0.628 108.255 108.800 0.139 0.000 3.314 417 G HA2 0.035 4.566 3.960 0.952 0.000 0.238 417 G HA3 0.035 4.566 3.960 0.952 0.000 0.238 417 G C 1.234 176.205 174.900 0.119 0.000 1.184 417 G CA -0.335 44.863 45.100 0.163 0.000 0.806 417 G HN 0.448 nan 8.290 nan 0.000 0.536 418 R N -0.202 120.296 120.500 -0.003 0.000 2.339 418 R HA 0.172 5.084 4.340 0.952 0.000 0.199 418 R C 2.016 177.815 176.300 -0.836 0.000 1.018 418 R CA -0.002 55.793 56.100 -0.508 0.000 1.036 418 R CB -0.133 29.929 30.300 -0.396 0.000 0.899 418 R HN 0.453 nan 8.270 nan 0.000 0.473 419 I N 0.990 121.229 120.570 -0.552 0.000 2.423 419 I HA -0.276 4.466 4.170 0.952 0.000 0.254 419 I C 1.364 177.318 176.117 -0.273 0.000 1.151 419 I CA 1.376 62.473 61.300 -0.337 0.000 1.421 419 I CB 0.165 38.158 38.000 -0.012 0.000 1.079 419 I HN 0.196 nan 8.210 nan 0.000 0.431 420 Q N 0.699 120.304 119.800 -0.325 0.000 2.482 420 Q HA -0.137 4.774 4.340 0.952 0.000 0.209 420 Q C 1.659 177.187 176.000 -0.786 0.000 0.961 420 Q CA 0.674 56.283 55.803 -0.323 0.000 0.945 420 Q CB -0.283 28.457 28.738 0.003 0.000 1.012 420 Q HN 0.809 nan 8.270 nan 0.000 0.515 421 W N 0.959 121.538 121.300 -1.202 0.000 2.342 421 W HA -0.186 5.045 4.660 0.951 0.000 0.297 421 W C 1.331 177.498 176.519 -0.588 0.000 1.213 421 W CA 1.494 57.935 57.345 -1.508 0.000 1.251 421 W CB -1.166 27.584 29.460 -1.184 0.000 1.136 421 W HN 0.171 nan 8.180 nan 0.000 0.526 422 S N 0.735 115.589 115.700 -1.410 0.000 2.562 422 S HA 0.037 5.078 4.470 0.952 0.000 0.221 422 S C 0.735 175.061 174.600 -0.457 0.000 0.975 422 S CA 0.185 57.681 58.200 -1.174 0.000 0.918 422 S CB -0.442 61.898 63.200 -1.432 0.000 0.772 422 S HN 0.263 nan 8.310 nan 0.000 0.531 423 K N 1.466 121.696 120.400 -0.283 0.000 2.385 423 K HA 0.461 5.352 4.320 0.952 0.000 0.229 423 K C -1.333 175.355 176.600 0.146 0.000 1.089 423 K CA -0.368 55.888 56.287 -0.052 0.000 1.060 423 K CB 0.727 33.221 32.500 -0.010 0.000 1.698 423 K HN 0.220 nan 8.250 nan 0.000 0.469 424 L N 1.580 122.880 121.223 0.129 0.000 2.381 424 L HA 0.312 5.224 4.340 0.952 0.000 0.274 424 L C -1.028 175.839 176.870 -0.005 0.000 0.988 424 L CA -0.591 54.353 54.840 0.173 0.000 0.824 424 L CB 1.856 44.092 42.059 0.296 0.000 1.263 424 L HN 0.270 nan 8.230 nan 0.000 0.410 425 Q N 3.205 122.951 119.800 -0.090 0.000 2.294 425 Q HA 0.534 5.445 4.340 0.952 0.000 0.257 425 Q C -1.563 174.129 176.000 -0.513 0.000 0.955 425 Q CA -0.104 55.489 55.803 -0.350 0.000 0.936 425 Q CB 1.258 29.710 28.738 -0.477 0.000 1.188 425 Q HN 0.552 nan 8.270 nan 0.000 0.420 426 V N 6.053 125.663 119.914 -0.506 0.000 2.370 426 V HA 0.412 5.103 4.120 0.952 0.000 0.283 426 V C -0.794 174.985 176.094 -0.525 0.000 1.023 426 V CA -0.567 61.494 62.300 -0.399 0.000 0.857 426 V CB 0.556 32.254 31.823 -0.209 0.000 0.985 426 V HN 0.654 nan 8.190 nan 0.000 0.443 427 F N 2.730 122.558 119.950 -0.203 0.000 2.385 427 F HA 0.367 5.470 4.527 0.960 0.000 0.360 427 F C 0.513 176.146 175.800 -0.279 0.000 1.122 427 F CA -1.015 56.856 58.000 -0.214 0.000 1.090 427 F CB 1.003 39.887 39.000 -0.192 0.000 1.150 427 F HN 0.429 nan 8.300 nan 0.000 0.472 428 D N 3.284 123.645 120.400 -0.065 0.000 2.352 428 D HA 0.343 5.554 4.640 0.952 0.000 0.245 428 D C 0.167 176.295 176.300 -0.287 0.000 1.224 428 D CA 0.140 54.033 54.000 -0.179 0.000 0.879 428 D CB 1.121 41.855 40.800 -0.109 0.000 1.057 428 D HN 0.613 nan 8.370 nan 0.000 0.491 429 A N 4.628 127.117 122.820 -0.551 0.000 2.630 429 A HA 0.160 5.051 4.320 0.952 0.000 0.290 429 A C 1.618 178.942 177.584 -0.433 0.000 1.267 429 A CA -0.399 51.114 52.037 -0.874 0.000 0.950 429 A CB 0.022 17.997 19.000 -1.709 0.000 1.144 429 A HN 0.555 nan 8.150 nan 0.000 0.527 430 R N 0.541 120.893 120.500 -0.247 0.000 2.285 430 R HA -0.102 4.809 4.340 0.952 0.000 0.213 430 R C 0.857 177.115 176.300 -0.070 0.000 1.068 430 R CA 1.273 57.294 56.100 -0.131 0.000 1.004 430 R CB -0.022 30.246 30.300 -0.053 0.000 0.873 430 R HN 0.673 nan 8.270 nan 0.000 0.467 431 D N -0.582 119.803 120.400 -0.026 0.000 2.349 431 D HA -0.068 5.143 4.640 0.952 0.000 0.224 431 D C 0.242 176.617 176.300 0.124 0.000 1.029 431 D CA -0.187 53.848 54.000 0.059 0.000 0.879 431 D CB -0.425 40.430 40.800 0.092 0.000 0.906 431 D HN 0.001 nan 8.370 nan 0.000 0.528 432 C N 1.202 120.568 119.300 0.111 0.000 2.637 432 C HA 0.453 5.484 4.460 0.952 0.000 0.418 432 C C 1.865 177.017 174.990 0.270 0.000 1.319 432 C CA 0.707 59.876 59.018 0.251 0.000 1.949 432 C CB -0.031 27.905 27.740 0.327 0.000 2.639 432 C HN 0.574 nan 8.230 nan 0.000 0.594 433 T N 0.419 115.178 114.554 0.342 0.000 2.966 433 T HA 0.245 5.166 4.350 0.952 0.000 0.254 433 T C 0.395 175.296 174.700 0.334 0.000 0.961 433 T CA 0.619 62.945 62.100 0.376 0.000 0.915 433 T CB -0.116 68.890 68.868 0.231 0.000 1.186 433 T HN 0.844 nan 8.240 nan 0.000 0.505 434 T N -1.484 113.246 114.554 0.293 0.000 2.916 434 T HA 0.817 5.739 4.350 0.952 0.000 0.292 434 T C 1.389 176.192 174.700 0.173 0.000 1.064 434 T CA -0.251 61.973 62.100 0.208 0.000 1.011 434 T CB 1.596 70.605 68.868 0.234 0.000 1.152 434 T HN 0.095 nan 8.240 nan 0.000 0.510 435 A N 0.005 122.887 122.820 0.102 0.000 1.969 435 A HA 0.010 4.901 4.320 0.952 0.000 0.218 435 A C 1.928 179.413 177.584 -0.165 0.000 1.169 435 A CA 1.529 53.566 52.037 -0.001 0.000 0.635 435 A CB -1.348 17.699 19.000 0.078 0.000 0.810 435 A HN 1.007 nan 8.150 nan 0.000 0.445 436 H N -0.568 118.556 119.070 0.091 0.000 2.353 436 H HA -0.021 5.035 4.556 0.833 0.000 0.300 436 H C 2.385 177.714 175.328 0.002 0.000 1.090 436 H CA 1.544 57.601 56.048 0.016 0.000 1.327 436 H CB -0.350 29.517 29.762 0.175 0.000 1.383 436 H HN 0.479 nan 8.280 nan 0.000 0.508 437 G N 0.358 109.276 108.800 0.197 0.000 2.440 437 G HA2 -0.293 4.239 3.960 0.952 0.000 0.218 437 G HA3 -0.293 4.239 3.960 0.952 0.000 0.218 437 G C 1.624 176.686 174.900 0.270 0.000 1.154 437 G CA 1.196 46.422 45.100 0.209 0.000 0.767 437 G HN 0.284 nan 8.290 nan 0.000 0.552 438 M N -0.494 119.210 119.600 0.173 0.000 2.080 438 M HA -0.008 5.043 4.480 0.952 0.000 0.260 438 M C 2.344 178.704 176.300 0.100 0.000 1.068 438 M CA 1.521 56.873 55.300 0.087 0.000 1.109 438 M CB -0.516 31.904 32.600 -0.299 0.000 1.342 438 M HN 0.305 nan 8.290 nan 0.000 0.405 439 F N 1.255 121.000 119.950 -0.342 0.000 2.095 439 F HA -0.319 4.870 4.527 1.103 0.000 0.298 439 F C 2.165 177.878 175.800 -0.146 0.000 1.104 439 F CA 1.916 59.672 58.000 -0.406 0.000 1.232 439 F CB -0.225 38.194 39.000 -0.968 0.000 0.987 439 F HN 0.181 nan 8.300 nan 0.000 0.475 440 N N -0.259 118.266 118.700 -0.290 0.000 2.043 440 N HA -0.271 5.041 4.740 0.952 0.000 0.193 440 N C 1.792 177.144 175.510 -0.263 0.000 1.037 440 N CA 2.154 54.990 53.050 -0.357 0.000 0.851 440 N CB -0.830 37.513 38.487 -0.241 0.000 1.027 440 N HN 0.489 nan 8.380 nan 0.000 0.422 441 Y N 0.188 120.439 120.300 -0.081 0.000 2.165 441 Y HA -0.135 4.983 4.550 0.947 0.000 0.286 441 Y C 2.171 178.030 175.900 -0.068 0.000 1.155 441 Y CA 1.169 59.233 58.100 -0.060 0.000 1.164 441 Y CB -0.104 38.419 38.460 0.104 0.000 0.978 441 Y HN 0.131 nan 8.280 nan 0.000 0.513 442 I N -1.591 119.076 120.570 0.162 0.000 2.286 442 I HA -0.316 4.425 4.170 0.952 0.000 0.245 442 I C 2.269 178.367 176.117 -0.032 0.000 1.104 442 I CA 0.720 62.071 61.300 0.086 0.000 1.397 442 I CB -0.402 37.662 38.000 0.107 0.000 1.072 442 I HN 0.293 nan 8.210 nan 0.000 0.417 443 C N 0.732 119.908 119.300 -0.206 0.000 2.413 443 C HA -0.143 4.888 4.460 0.952 0.000 0.276 443 C C 2.600 177.514 174.990 -0.127 0.000 1.248 443 C CA 0.862 59.744 59.018 -0.227 0.000 1.742 443 C CB -1.424 26.049 27.740 -0.444 0.000 2.017 443 C HN 0.549 nan 8.230 nan 0.000 0.481 444 N N -0.144 118.460 118.700 -0.160 0.000 2.188 444 N HA -0.117 5.195 4.740 0.952 0.000 0.184 444 N C 1.417 176.843 175.510 -0.141 0.000 1.018 444 N CA 1.325 54.269 53.050 -0.175 0.000 0.858 444 N CB -0.814 37.500 38.487 -0.290 0.000 0.989 444 N HN 0.749 nan 8.380 nan 0.000 0.426 445 H N 0.521 119.457 119.070 -0.224 0.000 2.267 445 H HA -0.066 5.061 4.556 0.952 0.000 0.297 445 H C 1.870 177.240 175.328 0.070 0.000 1.080 445 H CA 2.057 58.059 56.048 -0.076 0.000 1.278 445 H CB -0.046 29.713 29.762 -0.005 0.000 1.365 445 H HN -0.105 nan 8.280 nan 0.000 0.489 446 V N 0.925 121.004 119.914 0.276 0.000 2.278 446 V HA -0.322 4.369 4.120 0.952 0.000 0.251 446 V C 2.503 178.680 176.094 0.138 0.000 1.062 446 V CA 2.426 64.838 62.300 0.188 0.000 1.038 446 V CB -0.591 31.276 31.823 0.074 0.000 0.646 446 V HN 0.450 nan 8.190 nan 0.000 0.447 447 K N -1.278 119.173 120.400 0.085 0.000 2.097 447 K HA -0.211 4.681 4.320 0.952 0.000 0.205 447 K C 2.242 178.897 176.600 0.091 0.000 1.050 447 K CA 1.678 58.003 56.287 0.063 0.000 0.938 447 K CB -0.282 32.232 32.500 0.024 0.000 0.718 447 K HN 0.561 nan 8.250 nan 0.000 0.442 448 Y N 0.676 120.986 120.300 0.017 0.000 2.163 448 Y HA -0.180 4.940 4.550 0.950 0.000 0.288 448 Y C 1.971 177.923 175.900 0.087 0.000 1.136 448 Y CA 1.760 59.898 58.100 0.062 0.000 1.147 448 Y CB -0.338 38.198 38.460 0.126 0.000 0.987 448 Y HN 0.127 nan 8.280 nan 0.000 0.509 449 A N -0.694 122.250 122.820 0.206 0.000 1.898 449 A HA -0.138 4.753 4.320 0.952 0.000 0.216 449 A C 2.193 179.823 177.584 0.076 0.000 1.181 449 A CA 2.134 54.258 52.037 0.147 0.000 0.620 449 A CB -1.286 17.860 19.000 0.243 0.000 0.819 449 A HN 0.511 nan 8.150 nan 0.000 0.442 450 T N -0.163 114.443 114.554 0.087 0.000 2.708 450 T HA -0.126 4.795 4.350 0.952 0.000 0.266 450 T C 1.119 175.826 174.700 0.011 0.000 1.037 450 T CA 1.393 63.536 62.100 0.072 0.000 1.146 450 T CB -0.426 68.488 68.868 0.077 0.000 0.865 450 T HN 0.650 nan 8.240 nan 0.000 0.435 451 N N 1.197 119.873 118.700 -0.039 0.000 2.716 451 N HA -0.230 5.082 4.740 0.952 0.000 0.250 451 N C -0.428 175.056 175.510 -0.043 0.000 1.033 451 N CA 0.773 53.774 53.050 -0.081 0.000 0.727 451 N CB -1.602 36.790 38.487 -0.159 0.000 0.950 451 N HN 0.617 nan 8.380 nan 0.000 0.541 452 K N -2.541 117.848 120.400 -0.019 0.000 3.016 452 K HA -0.226 4.665 4.320 0.952 0.000 0.262 452 K C 1.065 177.653 176.600 -0.019 0.000 1.043 452 K CA 0.975 57.253 56.287 -0.016 0.000 0.761 452 K CB -1.850 30.637 32.500 -0.021 0.000 1.230 452 K HN 0.956 nan 8.250 nan 0.000 0.485 453 G N 0.483 109.280 108.800 -0.006 0.000 2.259 453 G HA2 -0.326 4.206 3.960 0.952 0.000 0.217 453 G HA3 -0.326 4.206 3.960 0.952 0.000 0.217 453 G C -0.092 174.802 174.900 -0.011 0.000 1.001 453 G CA 0.118 45.216 45.100 -0.003 0.000 0.627 453 G HN 0.483 nan 8.290 nan 0.000 0.501 454 N N 1.510 120.189 118.700 -0.034 0.000 2.968 454 N HA 0.433 5.744 4.740 0.952 0.000 0.271 454 N C 0.673 176.157 175.510 -0.044 0.000 1.174 454 N CA -0.455 52.556 53.050 -0.063 0.000 1.096 454 N CB -0.167 38.276 38.487 -0.074 0.000 1.403 454 N HN 0.341 nan 8.380 nan 0.000 0.522 455 L N 2.113 123.339 121.223 0.006 0.000 2.483 455 L HA 0.187 5.099 4.340 0.952 0.000 0.276 455 L C 0.599 177.596 176.870 0.211 0.000 1.213 455 L CA 0.331 55.254 54.840 0.139 0.000 0.843 455 L CB 0.406 42.649 42.059 0.307 0.000 1.107 455 L HN 0.367 nan 8.230 nan 0.000 0.487 456 R N 1.371 121.991 120.500 0.200 0.000 2.575 456 R HA 0.337 5.248 4.340 0.952 0.000 0.293 456 R C -0.801 175.652 176.300 0.255 0.000 0.983 456 R CA -0.649 55.586 56.100 0.223 0.000 0.887 456 R CB 2.144 32.430 30.300 -0.023 0.000 1.184 456 R HN 0.560 nan 8.270 nan 0.000 0.445 457 S N 1.440 117.291 115.700 0.252 0.000 2.549 457 S HA 0.442 5.484 4.470 0.952 0.000 0.283 457 S C -0.290 174.353 174.600 0.071 0.000 1.320 457 S CA -0.157 58.082 58.200 0.066 0.000 1.058 457 S CB 1.129 64.328 63.200 -0.003 0.000 0.882 457 S HN 0.680 nan 8.310 nan 0.000 0.498 458 A N 2.851 125.671 122.820 0.001 0.000 2.594 458 A HA 0.814 5.705 4.320 0.952 0.000 0.295 458 A C -1.215 176.399 177.584 0.051 0.000 1.071 458 A CA -0.637 51.353 52.037 -0.078 0.000 0.685 458 A CB 1.176 20.044 19.000 -0.219 0.000 1.285 458 A HN 0.791 nan 8.150 nan 0.000 0.405 459 I N 0.522 121.118 120.570 0.044 0.000 2.686 459 I HA 0.651 5.393 4.170 0.952 0.000 0.295 459 I C -1.034 175.204 176.117 0.201 0.000 1.114 459 I CA -0.158 61.280 61.300 0.230 0.000 1.038 459 I CB 2.441 40.512 38.000 0.118 0.000 1.238 459 I HN 0.600 nan 8.210 nan 0.000 0.420 460 T N 7.773 122.473 114.554 0.244 0.000 2.786 460 T HA 0.571 5.492 4.350 0.952 0.000 0.283 460 T C -0.433 174.065 174.700 -0.337 0.000 0.992 460 T CA -0.232 61.853 62.100 -0.025 0.000 0.954 460 T CB 0.843 69.705 68.868 -0.010 0.000 0.934 460 T HN 0.287 nan 8.240 nan 0.000 0.440 461 I N 4.106 124.389 120.570 -0.479 0.000 2.355 461 I HA 0.426 5.167 4.170 0.952 0.000 0.288 461 I C -0.558 175.229 176.117 -0.549 0.000 0.999 461 I CA -0.695 60.342 61.300 -0.439 0.000 1.163 461 I CB 0.859 38.582 38.000 -0.462 0.000 1.316 461 I HN 0.457 nan 8.210 nan 0.000 0.454 462 F N 6.620 126.477 119.950 -0.154 0.000 2.362 462 F HA 0.469 5.571 4.527 0.959 0.000 0.311 462 F C -1.903 173.763 175.800 -0.224 0.000 1.161 462 F CA -2.363 55.465 58.000 -0.285 0.000 1.085 462 F CB -0.076 38.775 39.000 -0.248 0.000 1.311 462 F HN 0.213 nan 8.300 nan 0.000 0.524 463 P HA -0.001 nan 4.420 nan 0.000 0.266 463 P C -0.939 176.355 177.300 -0.012 0.000 1.195 463 P CA -0.198 62.784 63.100 -0.197 0.000 0.768 463 P CB 0.238 31.682 31.700 -0.427 0.000 0.838 464 Q N 2.994 122.745 119.800 -0.081 0.000 2.492 464 Q HA 0.089 5.001 4.340 0.952 0.000 0.238 464 Q C 0.154 176.056 176.000 -0.163 0.000 1.045 464 Q CA -0.437 55.110 55.803 -0.427 0.000 0.934 464 Q CB 0.621 28.813 28.738 -0.909 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.521 465 R N 0.419 120.817 120.500 -0.170 0.000 2.623 465 R HA 0.009 4.920 4.340 0.952 0.000 0.271 465 R C 0.211 176.481 176.300 -0.050 0.000 1.043 465 R CA 1.038 57.111 56.100 -0.045 0.000 1.083 465 R CB 0.530 30.794 30.300 -0.059 0.000 0.974 465 R HN 0.948 nan 8.270 nan 0.000 0.436 466 T N -0.398 114.172 114.554 0.025 0.000 3.422 466 T HA 0.010 4.932 4.350 0.952 0.000 0.192 466 T C 0.897 175.619 174.700 0.037 0.000 0.857 466 T CA 0.246 62.358 62.100 0.019 0.000 1.400 466 T CB -0.335 68.552 68.868 0.031 0.000 1.864 466 T HN 0.720 nan 8.240 nan 0.000 0.415 467 D N 0.838 121.290 120.400 0.087 0.000 2.339 467 D HA 0.286 5.498 4.640 0.952 0.000 0.217 467 D C 1.615 177.954 176.300 0.064 0.000 1.050 467 D CA 0.724 54.772 54.000 0.080 0.000 0.856 467 D CB -0.369 40.500 40.800 0.115 0.000 0.922 467 D HN 0.952 nan 8.370 nan 0.000 0.518 468 G N 0.629 109.470 108.800 0.068 0.000 2.175 468 G HA2 -0.280 4.251 3.960 0.952 0.000 0.244 468 G HA3 -0.280 4.251 3.960 0.952 0.000 0.244 468 G C 1.108 176.014 174.900 0.009 0.000 0.982 468 G CA 0.242 45.362 45.100 0.033 0.000 0.641 468 G HN 0.273 nan 8.290 nan 0.000 0.527 469 K N 0.054 120.456 120.400 0.003 0.000 2.353 469 K HA 0.283 5.175 4.320 0.952 0.000 0.195 469 K C 0.597 176.987 176.600 -0.350 0.000 1.031 469 K CA 0.319 56.506 56.287 -0.168 0.000 1.079 469 K CB 0.168 32.525 32.500 -0.238 0.000 0.857 469 K HN 0.629 nan 8.250 nan 0.000 0.535 470 H N 0.082 119.161 119.070 0.013 0.000 2.562 470 H HA 0.223 5.349 4.556 0.950 0.000 0.249 470 H C -0.933 174.407 175.328 0.021 0.000 1.195 470 H CA -0.769 55.280 56.048 0.001 0.000 0.938 470 H CB 0.328 30.106 29.762 0.026 0.000 1.891 470 H HN -0.098 nan 8.280 nan 0.000 0.595 471 D N 0.549 121.005 120.400 0.093 0.000 2.455 471 D HA -0.002 5.209 4.640 0.952 0.000 0.241 471 D C -0.016 176.334 176.300 0.084 0.000 1.138 471 D CA 0.449 54.527 54.000 0.130 0.000 0.877 471 D CB 0.505 41.353 40.800 0.080 0.000 1.187 471 D HN 0.134 nan 8.370 nan 0.000 0.451 472 F N 2.267 122.253 119.950 0.060 0.000 2.396 472 F HA 0.399 5.493 4.527 0.945 0.000 0.343 472 F C 1.000 176.825 175.800 0.042 0.000 1.104 472 F CA -0.162 57.855 58.000 0.028 0.000 1.161 472 F CB 0.801 39.813 39.000 0.021 0.000 1.146 472 F HN -0.137 nan 8.300 nan 0.000 0.522 473 R N 1.778 122.385 120.500 0.178 0.000 2.584 473 R HA 0.449 5.360 4.340 0.952 0.000 0.276 473 R C -1.726 174.705 176.300 0.219 0.000 1.046 473 R CA -0.905 55.306 56.100 0.186 0.000 0.906 473 R CB 1.917 32.321 30.300 0.173 0.000 1.215 473 R HN 0.366 nan 8.270 nan 0.000 0.449 474 V N 3.280 123.306 119.914 0.187 0.000 2.406 474 V HA 0.145 4.836 4.120 0.952 0.000 0.272 474 V C 0.447 176.731 176.094 0.316 0.000 1.043 474 V CA -0.311 62.108 62.300 0.198 0.000 0.915 474 V CB 1.138 33.021 31.823 0.101 0.000 0.988 474 V HN 0.726 nan 8.190 nan 0.000 0.466 475 W N 2.304 123.666 121.300 0.104 0.000 2.518 475 W HA 0.057 5.303 4.660 0.977 0.000 0.273 475 W C 1.051 177.678 176.519 0.180 0.000 1.247 475 W CA -0.432 57.072 57.345 0.265 0.000 1.288 475 W CB -0.649 29.082 29.460 0.452 0.000 1.107 475 W HN 0.528 nan 8.180 nan 0.000 0.586 476 N N 0.099 118.865 118.700 0.110 0.000 2.441 476 N HA -0.012 5.300 4.740 0.952 0.000 0.251 476 N C 1.362 176.700 175.510 -0.285 0.000 1.242 476 N CA 0.948 53.698 53.050 -0.499 0.000 0.898 476 N CB 0.687 38.982 38.487 -0.320 0.000 1.100 476 N HN -0.088 nan 8.380 nan 0.000 0.443 477 S N 0.850 116.342 115.700 -0.346 0.000 2.414 477 S HA -0.019 5.023 4.470 0.952 0.000 0.227 477 S C 0.322 174.820 174.600 -0.171 0.000 1.022 477 S CA 0.590 58.688 58.200 -0.170 0.000 0.958 477 S CB 0.082 63.222 63.200 -0.100 0.000 0.797 477 S HN 0.650 nan 8.310 nan 0.000 0.493 478 Q N -0.586 119.090 119.800 -0.208 0.000 2.451 478 Q HA 0.522 5.433 4.340 0.952 0.000 0.281 478 Q C 0.358 176.215 176.000 -0.239 0.000 1.099 478 Q CA -0.581 55.096 55.803 -0.210 0.000 0.806 478 Q CB 1.986 30.635 28.738 -0.148 0.000 1.419 478 Q HN 0.103 nan 8.270 nan 0.000 0.427 479 L N 0.478 121.564 121.223 -0.230 0.000 2.042 479 L HA -0.074 4.837 4.340 0.952 0.000 0.210 479 L C 0.530 177.253 176.870 -0.245 0.000 1.076 479 L CA 1.438 56.160 54.840 -0.197 0.000 0.749 479 L CB -0.144 41.807 42.059 -0.181 0.000 0.893 479 L HN 0.512 nan 8.230 nan 0.000 0.432 480 I N -0.197 120.147 120.570 -0.375 0.000 2.382 480 I HA 0.341 5.082 4.170 0.952 0.000 0.286 480 I C -0.219 175.326 176.117 -0.953 0.000 1.002 480 I CA -0.156 60.767 61.300 -0.629 0.000 1.135 480 I CB 1.379 38.946 38.000 -0.722 0.000 1.288 480 I HN 0.062 nan 8.210 nan 0.000 0.448 481 R N 4.372 124.435 120.500 -0.727 0.000 2.710 481 R HA 0.479 5.390 4.340 0.952 0.000 0.270 481 R C -1.647 174.423 176.300 -0.383 0.000 1.021 481 R CA -1.074 54.679 56.100 -0.578 0.000 0.889 481 R CB 2.308 32.473 30.300 -0.224 0.000 1.243 481 R HN 0.387 nan 8.270 nan 0.000 0.464 482 Y N 0.376 120.684 120.300 0.013 0.000 2.310 482 Y HA 0.429 5.551 4.550 0.952 0.000 0.326 482 Y C 0.922 176.875 175.900 0.089 0.000 1.151 482 Y CA -0.768 57.401 58.100 0.115 0.000 1.195 482 Y CB 1.453 40.081 38.460 0.280 0.000 1.210 482 Y HN 0.631 nan 8.280 nan 0.000 0.483 483 A N 1.907 124.874 122.820 0.245 0.000 2.406 483 A HA 0.563 5.454 4.320 0.952 0.000 0.243 483 A C 0.453 177.933 177.584 -0.173 0.000 1.082 483 A CA 0.376 52.406 52.037 -0.011 0.000 0.786 483 A CB -0.194 18.805 19.000 -0.002 0.000 1.029 483 A HN 0.884 nan 8.150 nan 0.000 0.495 484 G N -0.787 107.776 108.800 -0.395 0.000 2.591 484 G HA2 0.599 5.130 3.960 0.952 0.000 0.306 484 G HA3 0.599 5.130 3.960 0.952 0.000 0.306 484 G C -1.562 173.038 174.900 -0.501 0.000 1.334 484 G CA -0.349 44.549 45.100 -0.337 0.000 0.981 484 G HN 0.571 nan 8.290 nan 0.000 0.491 485 Y N 0.576 120.892 120.300 0.027 0.000 2.354 485 Y HA 0.402 5.521 4.550 0.950 0.000 0.330 485 Y C 0.388 176.286 175.900 -0.003 0.000 1.011 485 Y CA -1.039 57.072 58.100 0.019 0.000 1.099 485 Y CB 2.303 40.773 38.460 0.015 0.000 1.179 485 Y HN 0.330 nan 8.280 nan 0.000 0.442 486 K N 3.663 124.139 120.400 0.127 0.000 2.416 486 K HA 0.128 5.019 4.320 0.952 0.000 0.283 486 K C -0.300 176.342 176.600 0.071 0.000 1.037 486 K CA 0.037 56.368 56.287 0.073 0.000 0.995 486 K CB 0.496 33.022 32.500 0.044 0.000 0.938 486 K HN 0.627 nan 8.250 nan 0.000 0.475 487 Q N 3.129 122.956 119.800 0.045 0.000 2.205 487 Q HA 0.150 5.061 4.340 0.952 0.000 0.249 487 Q C -1.657 174.347 176.000 0.008 0.000 0.948 487 Q CA -2.063 53.753 55.803 0.021 0.000 0.895 487 Q CB 0.879 29.624 28.738 0.011 0.000 1.249 487 Q HN 0.348 nan 8.270 nan 0.000 0.458 488 P HA -0.170 nan 4.420 nan 0.000 0.218 488 P C 0.630 177.927 177.300 -0.005 0.000 1.149 488 P CA 1.123 64.220 63.100 -0.006 0.000 0.817 488 P CB 0.214 31.906 31.700 -0.013 0.000 0.785 489 D N -0.964 119.432 120.400 -0.007 0.000 2.191 489 D HA -0.176 5.035 4.640 0.952 0.000 0.195 489 D C 1.664 177.963 176.300 -0.002 0.000 1.003 489 D CA 2.347 56.343 54.000 -0.006 0.000 0.867 489 D CB -0.672 40.124 40.800 -0.007 0.000 0.926 489 D HN 0.230 nan 8.370 nan 0.000 0.450 490 G N -1.364 107.437 108.800 0.002 0.000 2.284 490 G HA2 -0.247 4.285 3.960 0.952 0.000 0.216 490 G HA3 -0.247 4.285 3.960 0.952 0.000 0.216 490 G C 0.483 175.386 174.900 0.006 0.000 1.009 490 G CA 0.626 45.728 45.100 0.004 0.000 0.625 490 G HN 0.805 nan 8.290 nan 0.000 0.501 491 S N 0.177 115.880 115.700 0.004 0.000 2.617 491 S HA 0.606 5.647 4.470 0.952 0.000 0.259 491 S C 0.095 174.700 174.600 0.008 0.000 1.301 491 S CA 0.836 59.038 58.200 0.003 0.000 0.984 491 S CB 1.514 64.714 63.200 -0.000 0.000 0.954 491 S HN 0.664 nan 8.310 nan 0.000 0.572 492 T N 1.591 116.145 114.554 -0.000 0.000 2.797 492 T HA 0.506 5.428 4.350 0.952 0.000 0.279 492 T C -0.630 174.066 174.700 -0.006 0.000 0.991 492 T CA -0.497 61.603 62.100 0.001 0.000 0.979 492 T CB 0.949 69.802 68.868 -0.024 0.000 0.943 492 T HN 0.557 nan 8.240 nan 0.000 0.444 493 L N 3.628 124.880 121.223 0.047 0.000 2.307 493 L HA 0.731 5.642 4.340 0.952 0.000 0.282 493 L C 0.750 177.656 176.870 0.060 0.000 1.051 493 L CA 1.100 55.976 54.840 0.060 0.000 0.804 493 L CB 0.186 42.314 42.059 0.115 0.000 1.197 493 L HN 0.953 nan 8.230 nan 0.000 0.431 494 G N 3.715 112.478 108.800 -0.061 0.000 2.499 494 G HA2 -0.235 4.296 3.960 0.952 0.000 0.232 494 G HA3 -0.235 4.296 3.960 0.952 0.000 0.232 494 G C -0.778 173.848 174.900 -0.458 0.000 1.251 494 G CA 0.010 45.034 45.100 -0.126 0.000 0.917 494 G HN 0.834 nan 8.290 nan 0.000 0.580 495 D N 1.498 121.755 120.400 -0.239 0.000 2.347 495 D HA 0.554 5.765 4.640 0.952 0.000 0.235 495 D C -0.911 175.319 176.300 -0.117 0.000 1.149 495 D CA -1.992 51.860 54.000 -0.246 0.000 0.850 495 D CB 1.391 42.358 40.800 0.278 0.000 1.061 495 D HN -0.009 nan 8.370 nan 0.000 0.487 496 P HA -0.096 nan 4.420 nan 0.000 0.218 496 P C 1.000 178.305 177.300 0.008 0.000 1.148 496 P CA 1.007 64.074 63.100 -0.056 0.000 0.822 496 P CB 0.209 31.879 31.700 -0.050 0.000 0.784 497 A N -0.277 122.574 122.820 0.051 0.000 2.076 497 A HA -0.182 4.709 4.320 0.952 0.000 0.220 497 A C 1.686 179.322 177.584 0.086 0.000 1.160 497 A CA 1.629 53.719 52.037 0.088 0.000 0.653 497 A CB -0.963 18.120 19.000 0.139 0.000 0.801 497 A HN 0.188 nan 8.150 nan 0.000 0.455 498 N N -0.686 118.056 118.700 0.070 0.000 2.234 498 N HA 0.154 5.466 4.740 0.952 0.000 0.227 498 N C 1.057 176.587 175.510 0.033 0.000 1.151 498 N CA 0.219 53.315 53.050 0.076 0.000 0.865 498 N CB 0.727 39.268 38.487 0.090 0.000 1.066 498 N HN 0.209 nan 8.380 nan 0.000 0.515 499 V N 1.047 120.961 119.914 0.001 0.000 2.295 499 V HA -0.256 4.436 4.120 0.952 0.000 0.246 499 V C 2.602 178.675 176.094 -0.035 0.000 1.049 499 V CA 1.799 64.078 62.300 -0.034 0.000 1.024 499 V CB -0.341 31.472 31.823 -0.018 0.000 0.648 499 V HN 0.357 nan 8.190 nan 0.000 0.447 500 Q N -1.026 118.762 119.800 -0.020 0.000 2.050 500 Q HA -0.240 4.672 4.340 0.952 0.000 0.202 500 Q C 2.159 178.037 176.000 -0.203 0.000 0.980 500 Q CA 2.194 57.940 55.803 -0.095 0.000 0.840 500 Q CB -0.197 28.499 28.738 -0.070 0.000 0.898 500 Q HN 0.631 nan 8.270 nan 0.000 0.424 501 F N 0.730 120.508 119.950 -0.287 0.000 2.146 501 F HA -0.174 4.920 4.527 0.944 0.000 0.298 501 F C 2.142 177.820 175.800 -0.204 0.000 1.096 501 F CA 1.882 59.686 58.000 -0.326 0.000 1.275 501 F CB -0.477 38.406 39.000 -0.195 0.000 1.008 501 F HN 0.018 nan 8.300 nan 0.000 0.480 502 T N 0.128 114.616 114.554 -0.111 0.000 2.720 502 T HA -0.240 4.681 4.350 0.952 0.000 0.268 502 T C 1.710 176.344 174.700 -0.110 0.000 1.037 502 T CA 1.900 63.919 62.100 -0.134 0.000 1.144 502 T CB -0.427 68.369 68.868 -0.120 0.000 0.864 502 T HN 0.412 nan 8.240 nan 0.000 0.444 503 E N 0.490 120.618 120.200 -0.120 0.000 2.110 503 E HA -0.072 4.850 4.350 0.952 0.000 0.193 503 E C 2.184 178.694 176.600 -0.151 0.000 0.988 503 E CA 0.920 57.267 56.400 -0.090 0.000 0.804 503 E CB -0.298 29.351 29.700 -0.086 0.000 0.745 503 E HN 0.497 nan 8.360 nan 0.000 0.458 504 I N 0.639 121.039 120.570 -0.283 0.000 2.179 504 I HA -0.312 4.430 4.170 0.952 0.000 0.242 504 I C 2.452 178.405 176.117 -0.272 0.000 1.088 504 I CA 0.658 61.786 61.300 -0.285 0.000 1.357 504 I CB -0.304 37.468 38.000 -0.380 0.000 1.051 504 I HN 0.260 nan 8.210 nan 0.000 0.409 505 C N 0.884 119.937 119.300 -0.410 0.000 2.413 505 C HA -0.172 4.860 4.460 0.952 0.000 0.276 505 C C 2.738 177.727 174.990 -0.001 0.000 1.236 505 C CA 0.687 59.532 59.018 -0.287 0.000 1.735 505 C CB -0.866 26.611 27.740 -0.438 0.000 2.031 505 C HN 0.427 nan 8.230 nan 0.000 0.474 506 I N 0.445 121.069 120.570 0.091 0.000 2.163 506 I HA -0.281 4.460 4.170 0.952 0.000 0.243 506 I C 2.841 178.966 176.117 0.012 0.000 1.085 506 I CA 1.712 63.084 61.300 0.120 0.000 1.347 506 I CB -0.707 37.362 38.000 0.114 0.000 1.044 506 I HN 0.481 nan 8.210 nan 0.000 0.408 507 Q N 0.561 120.336 119.800 -0.042 0.000 2.170 507 Q HA -0.240 4.672 4.340 0.952 0.000 0.203 507 Q C 1.896 177.835 176.000 -0.101 0.000 0.976 507 Q CA 1.256 57.010 55.803 -0.082 0.000 0.858 507 Q CB 0.092 28.765 28.738 -0.108 0.000 0.907 507 Q HN 0.493 nan 8.270 nan 0.000 0.433 508 Q N -1.202 118.542 119.800 -0.094 0.000 2.451 508 Q HA 0.068 4.979 4.340 0.952 0.000 0.206 508 Q C 0.967 176.930 176.000 -0.062 0.000 0.947 508 Q CA 1.008 56.755 55.803 -0.094 0.000 0.937 508 Q CB 0.950 29.622 28.738 -0.110 0.000 1.025 508 Q HN 0.610 nan 8.270 nan 0.000 0.511 509 G N -0.362 108.427 108.800 -0.018 0.000 2.205 509 G HA2 -0.193 4.338 3.960 0.952 0.000 0.180 509 G HA3 -0.193 4.338 3.960 0.952 0.000 0.180 509 G C -0.541 174.396 174.900 0.061 0.000 1.004 509 G CA -0.332 44.765 45.100 -0.005 0.000 0.670 509 G HN 0.258 nan 8.290 nan 0.000 0.496 510 W N 3.066 124.304 121.300 -0.103 0.000 2.264 510 W HA 0.570 5.796 4.660 0.943 0.000 0.331 510 W C 0.413 176.906 176.519 -0.044 0.000 1.364 510 W CA -0.283 57.016 57.345 -0.076 0.000 1.253 510 W CB 0.473 29.889 29.460 -0.074 0.000 1.215 510 W HN 0.081 nan 8.180 nan 0.000 0.561 511 K N 5.842 125.989 120.400 -0.422 0.000 2.284 511 K HA 0.489 5.380 4.320 0.952 0.000 0.287 511 K C 0.045 176.015 176.600 -1.049 0.000 1.081 511 K CA -0.429 55.547 56.287 -0.519 0.000 0.910 511 K CB 0.584 32.902 32.500 -0.304 0.000 1.088 511 K HN 0.465 nan 8.250 nan 0.000 0.478 512 A N 4.631 126.891 122.820 -0.934 0.000 2.366 512 A HA 0.274 5.166 4.320 0.952 0.000 0.272 512 A C -1.616 175.618 177.584 -0.583 0.000 1.135 512 A CA -1.275 50.099 52.037 -1.106 0.000 0.804 512 A CB 0.205 18.935 19.000 -0.449 0.000 1.064 512 A HN 0.535 nan 8.150 nan 0.000 0.499 513 P HA -0.049 nan 4.420 nan 0.000 0.223 513 P C -0.075 177.091 177.300 -0.223 0.000 1.151 513 P CA 0.285 63.263 63.100 -0.204 0.000 0.787 513 P CB 0.044 31.721 31.700 -0.038 0.000 0.788 514 R N -1.299 118.987 120.500 -0.357 0.000 3.267 514 R HA -0.097 4.814 4.340 0.952 0.000 0.254 514 R C 0.611 176.738 176.300 -0.289 0.000 0.993 514 R CA 0.347 56.018 56.100 -0.715 0.000 0.670 514 R CB -2.480 27.413 30.300 -0.677 0.000 1.125 514 R HN 0.371 nan 8.270 nan 0.000 0.434 515 G N -0.730 108.064 108.800 -0.010 0.000 3.108 515 G HA2 0.441 4.972 3.960 0.952 0.000 0.268 515 G HA3 0.441 4.972 3.960 0.952 0.000 0.268 515 G C 0.148 175.129 174.900 0.137 0.000 1.361 515 G CA -0.642 44.496 45.100 0.064 0.000 1.047 515 G HN 0.173 nan 8.290 nan 0.000 0.540 516 R N -1.556 118.949 120.500 0.009 0.000 2.200 516 R HA 0.222 5.133 4.340 0.952 0.000 0.208 516 R C -0.105 175.866 176.300 -0.549 0.000 1.033 516 R CA 0.628 56.581 56.100 -0.245 0.000 1.000 516 R CB -0.034 30.040 30.300 -0.378 0.000 0.906 516 R HN 0.377 nan 8.270 nan 0.000 0.462 517 F N 0.879 120.820 119.950 -0.015 0.000 2.541 517 F HA 0.253 5.350 4.527 0.950 0.000 0.368 517 F C -1.144 174.629 175.800 -0.043 0.000 1.530 517 F CA -1.105 56.618 58.000 -0.462 0.000 1.102 517 F CB 0.926 39.526 39.000 -0.667 0.000 1.382 517 F HN -0.216 nan 8.300 nan 0.000 0.541 518 D N 1.759 122.380 120.400 0.368 0.000 2.295 518 D HA 0.216 5.427 4.640 0.952 0.000 0.248 518 D C 0.185 176.814 176.300 0.548 0.000 1.154 518 D CA 0.029 54.312 54.000 0.472 0.000 0.857 518 D CB 2.363 43.492 40.800 0.547 0.000 1.117 518 D HN -0.063 nan 8.370 nan 0.000 0.468 519 V N 3.548 123.732 119.914 0.449 0.000 2.521 519 V HA 0.007 4.698 4.120 0.952 0.000 0.286 519 V C 0.961 177.115 176.094 0.100 0.000 1.034 519 V CA -0.350 62.082 62.300 0.220 0.000 1.045 519 V CB 0.285 32.185 31.823 0.128 0.000 0.974 519 V HN 0.354 nan 8.190 nan 0.000 0.480 520 L N 8.573 129.754 121.223 -0.070 0.000 2.439 520 L HA 0.288 5.199 4.340 0.952 0.000 0.269 520 L C -1.587 175.096 176.870 -0.312 0.000 1.179 520 L CA -1.213 53.448 54.840 -0.299 0.000 0.828 520 L CB 0.656 42.638 42.059 -0.128 0.000 1.106 520 L HN 0.499 nan 8.230 nan 0.000 0.467 521 P HA 0.146 nan 4.420 nan 0.000 0.274 521 P C -0.932 176.290 177.300 -0.130 0.000 1.256 521 P CA -0.441 62.453 63.100 -0.344 0.000 0.795 521 P CB 0.766 32.121 31.700 -0.575 0.000 1.038 522 L N 0.763 121.976 121.223 -0.016 0.000 2.350 522 L HA 0.377 5.288 4.340 0.952 0.000 0.275 522 L C 0.619 177.541 176.870 0.087 0.000 1.099 522 L CA -0.526 54.367 54.840 0.089 0.000 0.808 522 L CB 0.395 42.544 42.059 0.150 0.000 1.149 522 L HN 0.245 nan 8.230 nan 0.000 0.442 523 L N 4.867 126.179 121.223 0.148 0.000 2.345 523 L HA 0.505 5.417 4.340 0.952 0.000 0.274 523 L C -1.045 175.809 176.870 -0.027 0.000 0.999 523 L CA -0.340 54.501 54.840 0.002 0.000 0.849 523 L CB 1.090 43.164 42.059 0.025 0.000 1.220 523 L HN 0.522 nan 8.230 nan 0.000 0.422 524 L N 4.261 125.456 121.223 -0.045 0.000 2.329 524 L HA 0.515 5.427 4.340 0.952 0.000 0.279 524 L C -0.405 176.366 176.870 -0.166 0.000 1.014 524 L CA -0.463 54.357 54.840 -0.034 0.000 0.814 524 L CB 2.075 44.156 42.059 0.037 0.000 1.257 524 L HN 0.550 nan 8.230 nan 0.000 0.424 525 Q N 2.853 122.561 119.800 -0.153 0.000 2.327 525 Q HA 0.712 5.623 4.340 0.952 0.000 0.270 525 Q C -1.520 174.319 176.000 -0.268 0.000 1.022 525 Q CA -0.604 55.070 55.803 -0.216 0.000 0.773 525 Q CB 2.147 30.828 28.738 -0.095 0.000 1.251 525 Q HN 0.768 nan 8.270 nan 0.000 0.457 526 A N 4.164 126.752 122.820 -0.386 0.000 2.318 526 A HA 0.394 5.285 4.320 0.952 0.000 0.324 526 A C 0.143 177.238 177.584 -0.815 0.000 1.170 526 A CA -0.345 51.187 52.037 -0.841 0.000 0.810 526 A CB 0.671 19.424 19.000 -0.413 0.000 1.198 526 A HN 1.130 nan 8.150 nan 0.000 0.484 527 N N 1.078 118.976 118.700 -1.337 0.000 2.735 527 N HA -0.241 5.070 4.740 0.952 0.000 0.248 527 N C 0.992 176.417 175.510 -0.142 0.000 1.083 527 N CA 1.195 53.965 53.050 -0.466 0.000 0.703 527 N CB -0.699 37.680 38.487 -0.180 0.000 1.005 527 N HN 2.232 nan 8.380 nan 0.000 0.550 528 G N -1.158 107.528 108.800 -0.191 0.000 2.189 528 G HA2 -0.343 4.188 3.960 0.952 0.000 0.267 528 G HA3 -0.343 4.188 3.960 0.952 0.000 0.267 528 G C 0.221 175.108 174.900 -0.022 0.000 0.975 528 G CA 0.624 45.672 45.100 -0.087 0.000 0.644 528 G HN 0.604 nan 8.290 nan 0.000 0.537 529 N N 1.194 119.842 118.700 -0.086 0.000 2.354 529 N HA 0.301 5.613 4.740 0.952 0.000 0.246 529 N C 0.053 175.526 175.510 -0.062 0.000 1.285 529 N CA -0.257 52.767 53.050 -0.043 0.000 0.925 529 N CB 0.280 38.731 38.487 -0.059 0.000 1.174 529 N HN 0.177 nan 8.380 nan 0.000 0.478 530 D N 1.213 121.601 120.400 -0.020 0.000 2.443 530 D HA 0.102 5.313 4.640 0.952 0.000 0.239 530 D C -1.867 174.228 176.300 -0.342 0.000 1.136 530 D CA -0.474 53.442 54.000 -0.140 0.000 0.879 530 D CB 0.047 40.902 40.800 0.091 0.000 1.195 530 D HN 0.282 nan 8.370 nan 0.000 0.443 531 P HA 0.127 nan 4.420 nan 0.000 0.272 531 P C -0.562 176.481 177.300 -0.428 0.000 1.223 531 P CA -0.166 62.510 63.100 -0.707 0.000 0.784 531 P CB 1.147 31.951 31.700 -1.493 0.000 0.923 532 E N 0.678 120.681 120.200 -0.330 0.000 2.277 532 E HA 0.481 5.403 4.350 0.952 0.000 0.266 532 E C -0.584 175.715 176.600 -0.501 0.000 0.901 532 E CA -1.017 55.154 56.400 -0.382 0.000 0.782 532 E CB 1.556 31.004 29.700 -0.419 0.000 1.228 532 E HN 0.347 nan 8.360 nan 0.000 0.424 533 L N 2.290 123.125 121.223 -0.648 0.000 2.312 533 L HA 0.481 5.392 4.340 0.952 0.000 0.281 533 L C -0.945 175.343 176.870 -0.970 0.000 1.070 533 L CA -0.249 54.248 54.840 -0.572 0.000 0.805 533 L CB 0.316 42.166 42.059 -0.349 0.000 1.174 533 L HN 0.419 nan 8.230 nan 0.000 0.434 534 F N 0.731 120.473 119.950 -0.347 0.000 2.591 534 F HA 0.351 4.861 4.527 -0.028 0.000 0.309 534 F C -0.149 175.413 175.800 -0.398 0.000 1.098 534 F CA -0.656 56.997 58.000 -0.579 0.000 0.937 534 F CB 1.831 40.150 39.000 -1.136 0.000 1.250 534 F HN 0.346 nan 8.300 nan 0.000 0.447 535 Q N 3.434 123.156 119.800 -0.128 0.000 2.278 535 Q HA 0.537 5.449 4.340 0.952 0.000 0.257 535 Q C -0.650 175.486 176.000 0.227 0.000 0.928 535 Q CA -0.654 55.182 55.803 0.054 0.000 0.932 535 Q CB 1.112 29.921 28.738 0.118 0.000 1.221 535 Q HN 0.683 nan 8.270 nan 0.000 0.434 536 I N 6.593 127.330 120.570 0.278 0.000 2.683 536 I HA 0.025 4.766 4.170 0.952 0.000 0.286 536 I C -1.908 174.354 176.117 0.241 0.000 1.175 536 I CA -1.589 59.910 61.300 0.331 0.000 1.429 536 I CB 0.220 38.320 38.000 0.167 0.000 1.371 536 I HN 0.489 nan 8.210 nan 0.000 0.569 537 P HA 0.007 nan 4.420 nan 0.000 0.261 537 P C -2.025 175.344 177.300 0.116 0.000 1.183 537 P CA -0.815 62.379 63.100 0.157 0.000 0.761 537 P CB 0.059 31.824 31.700 0.108 0.000 0.785 538 P HA -0.221 nan 4.420 nan 0.000 0.216 538 P C 1.324 178.671 177.300 0.078 0.000 1.150 538 P CA 1.459 64.618 63.100 0.100 0.000 0.843 538 P CB -0.169 31.591 31.700 0.100 0.000 0.787 539 E N -0.145 120.095 120.200 0.067 0.000 2.478 539 E HA -0.090 4.832 4.350 0.952 0.000 0.198 539 E C 1.548 178.174 176.600 0.044 0.000 1.046 539 E CA 0.755 57.186 56.400 0.050 0.000 0.870 539 E CB -0.902 28.823 29.700 0.043 0.000 0.818 539 E HN 0.321 nan 8.360 nan 0.000 0.527 540 L N 0.935 122.187 121.223 0.048 0.000 2.509 540 L HA 0.119 5.030 4.340 0.952 0.000 0.222 540 L C 0.573 177.471 176.870 0.046 0.000 1.123 540 L CA 0.027 54.891 54.840 0.040 0.000 0.856 540 L CB 0.496 42.573 42.059 0.030 0.000 0.985 540 L HN -0.094 nan 8.230 nan 0.000 0.456 541 V N 2.219 122.165 119.914 0.052 0.000 2.304 541 V HA 0.127 4.819 4.120 0.952 0.000 0.262 541 V C 0.095 176.227 176.094 0.065 0.000 1.061 541 V CA -0.525 61.806 62.300 0.052 0.000 0.872 541 V CB 1.080 32.931 31.823 0.046 0.000 1.077 541 V HN 0.062 nan 8.190 nan 0.000 0.480 542 L N 5.513 126.777 121.223 0.067 0.000 2.410 542 L HA 0.410 5.322 4.340 0.952 0.000 0.273 542 L C 0.160 177.070 176.870 0.067 0.000 1.144 542 L CA 0.848 55.719 54.840 0.051 0.000 0.863 542 L CB 0.274 42.356 42.059 0.038 0.000 1.140 542 L HN 0.648 nan 8.230 nan 0.000 0.463 543 E N 3.350 123.570 120.200 0.033 0.000 2.312 543 E HA 0.586 5.507 4.350 0.952 0.000 0.267 543 E C -1.467 175.089 176.600 -0.073 0.000 0.894 543 E CA -1.002 55.418 56.400 0.033 0.000 0.773 543 E CB 2.498 32.253 29.700 0.091 0.000 1.241 543 E HN 0.387 nan 8.360 nan 0.000 0.432 544 V N 3.433 123.271 119.914 -0.128 0.000 2.407 544 V HA 0.314 5.005 4.120 0.952 0.000 0.291 544 V C -2.308 173.750 176.094 -0.059 0.000 1.018 544 V CA -1.987 60.186 62.300 -0.211 0.000 0.842 544 V CB 1.341 32.797 31.823 -0.612 0.000 0.996 544 V HN 0.543 nan 8.190 nan 0.000 0.426 545 P HA 0.253 nan 4.420 nan 0.000 0.271 545 P C -0.776 176.573 177.300 0.082 0.000 1.216 545 P CA -0.129 62.980 63.100 0.016 0.000 0.776 545 P CB 0.815 32.524 31.700 0.015 0.000 0.881 546 I N 4.339 125.006 120.570 0.162 0.000 2.315 546 I HA 0.332 5.073 4.170 0.952 0.000 0.291 546 I C 1.170 177.494 176.117 0.346 0.000 1.006 546 I CA -0.296 61.170 61.300 0.276 0.000 1.265 546 I CB 0.245 38.494 38.000 0.415 0.000 1.387 546 I HN 0.447 nan 8.210 nan 0.000 0.475 547 R N 5.276 125.940 120.500 0.274 0.000 2.855 547 R HA 0.536 5.448 4.340 0.952 0.000 0.266 547 R C -1.338 175.028 176.300 0.111 0.000 1.034 547 R CA -0.694 55.572 56.100 0.276 0.000 0.944 547 R CB 2.351 32.792 30.300 0.235 0.000 1.219 547 R HN 0.592 nan 8.270 nan 0.000 0.474 548 H N 1.340 120.331 119.070 -0.130 0.000 2.524 548 H HA 0.320 5.447 4.556 0.952 0.000 0.353 548 H C -1.831 173.176 175.328 -0.534 0.000 1.136 548 H CA -2.030 53.767 56.048 -0.417 0.000 1.193 548 H CB 2.620 32.060 29.762 -0.535 0.000 1.558 548 H HN 0.343 nan 8.280 nan 0.000 0.515 549 P HA -0.045 nan 4.420 nan 0.000 0.223 549 P C 0.586 177.584 177.300 -0.504 0.000 1.151 549 P CA 1.101 63.534 63.100 -1.110 0.000 0.787 549 P CB 0.820 31.724 31.700 -1.327 0.000 0.788 550 K N -1.387 118.820 120.400 -0.322 0.000 2.306 550 K HA 0.165 5.056 4.320 0.952 0.000 0.200 550 K C 0.663 177.098 176.600 -0.276 0.000 1.083 550 K CA 0.110 56.206 56.287 -0.319 0.000 0.959 550 K CB 0.131 32.329 32.500 -0.503 0.000 0.994 550 K HN 0.116 nan 8.250 nan 0.000 0.492 551 F N 2.847 122.670 119.950 -0.211 0.000 2.439 551 F HA 0.045 5.143 4.527 0.952 0.000 0.356 551 F C 1.051 176.492 175.800 -0.598 0.000 1.161 551 F CA -0.808 56.772 58.000 -0.700 0.000 1.151 551 F CB 0.626 38.725 39.000 -1.502 0.000 1.222 551 F HN -0.028 nan 8.300 nan 0.000 0.558 552 D N 3.861 124.162 120.400 -0.165 0.000 2.133 552 D HA -0.221 4.990 4.640 0.952 0.000 0.195 552 D C 2.058 178.364 176.300 0.010 0.000 0.997 552 D CA 1.489 55.468 54.000 -0.034 0.000 0.840 552 D CB -0.075 40.764 40.800 0.066 0.000 0.947 552 D HN 0.692 nan 8.370 nan 0.000 0.452 553 W N -0.422 120.979 121.300 0.168 0.000 2.699 553 W HA -0.039 5.192 4.660 0.952 0.000 0.249 553 W C 1.714 178.306 176.519 0.121 0.000 1.280 553 W CA -0.347 57.058 57.345 0.100 0.000 1.345 553 W CB -1.335 28.138 29.460 0.023 0.000 1.128 553 W HN -0.111 nan 8.180 nan 0.000 0.642 554 F N 3.781 123.607 119.950 -0.207 0.000 2.126 554 F HA -0.255 4.843 4.527 0.951 0.000 0.299 554 F C 2.729 178.600 175.800 0.119 0.000 1.096 554 F CA 3.235 61.217 58.000 -0.030 0.000 1.255 554 F CB -0.222 38.659 39.000 -0.198 0.000 0.997 554 F HN -0.154 nan 8.300 nan 0.000 0.479 555 K N -0.618 119.953 120.400 0.285 0.000 2.211 555 K HA -0.208 4.683 4.320 0.952 0.000 0.204 555 K C 1.167 177.842 176.600 0.125 0.000 1.047 555 K CA 1.907 58.317 56.287 0.206 0.000 0.935 555 K CB -0.629 31.970 32.500 0.164 0.000 0.728 555 K HN 0.213 nan 8.250 nan 0.000 0.452 556 D N 1.163 121.640 120.400 0.128 0.000 2.371 556 D HA -0.025 5.186 4.640 0.952 0.000 0.221 556 D C 1.684 178.012 176.300 0.046 0.000 0.986 556 D CA 0.576 54.633 54.000 0.095 0.000 0.899 556 D CB 0.018 40.891 40.800 0.122 0.000 0.902 556 D HN 0.272 nan 8.370 nan 0.000 0.530 557 L N -0.119 121.097 121.223 -0.012 0.000 2.465 557 L HA 0.042 4.954 4.340 0.952 0.000 0.224 557 L C 1.498 178.364 176.870 -0.007 0.000 1.145 557 L CA 0.549 55.344 54.840 -0.076 0.000 0.834 557 L CB -0.332 41.561 42.059 -0.276 0.000 0.944 557 L HN 0.093 nan 8.230 nan 0.000 0.451 558 G N 0.679 109.498 108.800 0.032 0.000 2.221 558 G HA2 -0.273 4.258 3.960 0.952 0.000 0.265 558 G HA3 -0.273 4.258 3.960 0.952 0.000 0.265 558 G C 0.080 175.032 174.900 0.087 0.000 1.041 558 G CA -0.087 45.060 45.100 0.079 0.000 0.807 558 G HN 0.244 nan 8.290 nan 0.000 0.502 559 L N -0.548 120.682 121.223 0.013 0.000 2.375 559 L HA 0.749 5.660 4.340 0.952 0.000 0.271 559 L C 0.706 177.494 176.870 -0.137 0.000 1.107 559 L CA -0.414 54.381 54.840 -0.076 0.000 0.806 559 L CB 1.342 43.336 42.059 -0.108 0.000 1.146 559 L HN 0.500 nan 8.230 nan 0.000 0.447 560 K N 0.877 121.054 120.400 -0.372 0.000 2.548 560 K HA 0.540 5.431 4.320 0.952 0.000 0.282 560 K C -1.880 174.789 176.600 0.115 0.000 1.006 560 K CA -1.063 55.127 56.287 -0.161 0.000 0.892 560 K CB 2.352 34.680 32.500 -0.285 0.000 1.499 560 K HN 0.582 nan 8.250 nan 0.000 0.433 561 W N 1.491 122.806 121.300 0.025 0.000 3.042 561 W HA 0.374 5.609 4.660 0.958 0.000 0.342 561 W C -1.309 175.309 176.519 0.166 0.000 1.240 561 W CA -0.872 56.552 57.345 0.132 0.000 1.166 561 W CB 1.783 31.213 29.460 -0.050 0.000 1.469 561 W HN 0.707 nan 8.180 nan 0.000 0.579 562 Y N 0.008 120.255 120.300 -0.088 0.000 2.335 562 Y HA 0.592 5.717 4.550 0.959 0.000 0.323 562 Y C 0.960 177.086 175.900 0.377 0.000 1.224 562 Y CA -0.119 57.996 58.100 0.026 0.000 1.241 562 Y CB 0.435 38.769 38.460 -0.210 0.000 1.235 562 Y HN 0.430 nan 8.280 nan 0.000 0.492 563 G N 1.233 110.274 108.800 0.402 0.000 2.551 563 G HA2 -0.007 4.525 3.960 0.952 0.000 0.216 563 G HA3 -0.007 4.525 3.960 0.952 0.000 0.216 563 G C -0.311 174.920 174.900 0.551 0.000 1.137 563 G CA 0.106 45.496 45.100 0.484 0.000 0.798 563 G HN 0.522 nan 8.290 nan 0.000 0.536 564 L N 2.437 123.952 121.223 0.486 0.000 2.301 564 L HA 0.474 5.386 4.340 0.952 0.000 0.278 564 L C -2.347 174.688 176.870 0.275 0.000 1.022 564 L CA -2.634 52.392 54.840 0.311 0.000 0.854 564 L CB 1.789 43.969 42.059 0.201 0.000 1.226 564 L HN -0.183 nan 8.230 nan 0.000 0.429 565 P HA 0.344 nan 4.420 nan 0.000 0.287 565 P C -1.329 175.881 177.300 -0.150 0.000 1.307 565 P CA -0.285 62.711 63.100 -0.174 0.000 0.777 565 P CB 1.374 32.588 31.700 -0.811 0.000 0.883 566 A N 4.453 127.185 122.820 -0.147 0.000 2.605 566 A HA 0.390 5.282 4.320 0.952 0.000 0.293 566 A C -0.323 177.036 177.584 -0.375 0.000 1.216 566 A CA -0.658 51.228 52.037 -0.251 0.000 0.742 566 A CB 0.762 19.641 19.000 -0.201 0.000 1.170 566 A HN 0.297 nan 8.150 nan 0.000 0.443 567 V N 2.871 122.419 119.914 -0.610 0.000 2.521 567 V HA 0.220 4.912 4.120 0.952 0.000 0.286 567 V C 1.294 176.966 176.094 -0.703 0.000 1.034 567 V CA 1.326 63.215 62.300 -0.685 0.000 1.045 567 V CB 1.085 32.358 31.823 -0.916 0.000 0.974 567 V HN 1.108 nan 8.190 nan 0.000 0.480 568 S N 1.913 117.387 115.700 -0.376 0.000 2.666 568 S HA 0.052 5.093 4.470 0.952 0.000 0.239 568 S C 0.798 175.338 174.600 -0.100 0.000 1.031 568 S CA 0.094 58.158 58.200 -0.226 0.000 1.015 568 S CB -0.331 62.771 63.200 -0.164 0.000 0.981 568 S HN 0.911 nan 8.310 nan 0.000 0.547 569 N N 0.346 118.989 118.700 -0.095 0.000 2.187 569 N HA 0.313 5.624 4.740 0.952 0.000 0.212 569 N C 0.172 175.706 175.510 0.040 0.000 1.152 569 N CA -0.481 52.554 53.050 -0.024 0.000 0.872 569 N CB 0.134 38.596 38.487 -0.041 0.000 1.025 569 N HN 0.268 nan 8.380 nan 0.000 0.514 570 M N 1.171 120.817 119.600 0.077 0.000 2.368 570 M HA 0.349 5.400 4.480 0.952 0.000 0.311 570 M C -0.700 175.734 176.300 0.223 0.000 1.168 570 M CA -0.859 54.543 55.300 0.171 0.000 1.044 570 M CB 2.208 34.945 32.600 0.227 0.000 1.506 570 M HN 0.104 nan 8.290 nan 0.000 0.475 571 L N 2.237 123.586 121.223 0.210 0.000 2.322 571 L HA 0.516 5.427 4.340 0.952 0.000 0.281 571 L C -1.422 175.574 176.870 0.209 0.000 1.014 571 L CA -0.935 54.019 54.840 0.191 0.000 0.815 571 L CB 1.301 43.421 42.059 0.102 0.000 1.247 571 L HN 0.545 nan 8.230 nan 0.000 0.421 572 L N 5.056 126.407 121.223 0.215 0.000 2.257 572 L HA 0.413 5.324 4.340 0.952 0.000 0.290 572 L C -0.361 176.543 176.870 0.057 0.000 1.044 572 L CA 0.297 55.163 54.840 0.043 0.000 0.810 572 L CB 1.075 43.164 42.059 0.051 0.000 1.193 572 L HN 0.671 nan 8.230 nan 0.000 0.425 573 E N 5.807 125.959 120.200 -0.079 0.000 2.134 573 E HA 0.453 5.374 4.350 0.952 0.000 0.278 573 E C -1.348 175.179 176.600 -0.122 0.000 0.959 573 E CA -0.433 55.927 56.400 -0.067 0.000 0.783 573 E CB 0.877 30.533 29.700 -0.074 0.000 1.095 573 E HN 0.676 nan 8.360 nan 0.000 0.399 574 I N 3.103 123.605 120.570 -0.115 0.000 2.478 574 I HA 0.282 5.023 4.170 0.952 0.000 0.287 574 I C 0.675 176.543 176.117 -0.416 0.000 1.042 574 I CA -0.585 60.517 61.300 -0.330 0.000 1.067 574 I CB 2.023 39.824 38.000 -0.331 0.000 1.233 574 I HN 0.831 nan 8.210 nan 0.000 0.431 575 G N 4.240 112.757 108.800 -0.471 0.000 2.341 575 G HA2 -0.112 4.420 3.960 0.952 0.000 0.292 575 G HA3 -0.112 4.420 3.960 0.952 0.000 0.292 575 G C 1.046 175.977 174.900 0.052 0.000 1.021 575 G CA 0.763 45.777 45.100 -0.144 0.000 0.905 575 G HN 1.561 nan 8.290 nan 0.000 0.508 576 G N -2.027 106.765 108.800 -0.013 0.000 2.234 576 G HA2 -0.259 4.272 3.960 0.952 0.000 0.260 576 G HA3 -0.259 4.272 3.960 0.952 0.000 0.260 576 G C 0.565 175.428 174.900 -0.062 0.000 0.987 576 G CA 0.669 45.773 45.100 0.007 0.000 0.625 576 G HN 1.359 nan 8.290 nan 0.000 0.532 577 L N 0.469 121.597 121.223 -0.158 0.000 2.399 577 L HA 0.628 5.539 4.340 0.952 0.000 0.266 577 L C 0.384 177.034 176.870 -0.367 0.000 1.114 577 L CA -0.431 54.204 54.840 -0.342 0.000 0.804 577 L CB 1.043 42.771 42.059 -0.552 0.000 1.146 577 L HN 0.133 nan 8.230 nan 0.000 0.451 578 E N 2.078 121.993 120.200 -0.476 0.000 2.185 578 E HA 0.349 5.271 4.350 0.952 0.000 0.261 578 E C -1.549 174.811 176.600 -0.400 0.000 0.879 578 E CA -0.361 55.862 56.400 -0.294 0.000 0.756 578 E CB 1.516 31.125 29.700 -0.152 0.000 1.152 578 E HN 0.277 nan 8.360 nan 0.000 0.416 579 F N 1.927 121.858 119.950 -0.032 0.000 2.293 579 F HA 0.107 5.204 4.527 0.949 0.000 0.370 579 F C 1.466 177.307 175.800 0.069 0.000 1.090 579 F CA -0.481 57.523 58.000 0.008 0.000 1.133 579 F CB 1.171 40.159 39.000 -0.020 0.000 1.360 579 F HN 0.387 nan 8.300 nan 0.000 0.489 580 S N 1.191 117.015 115.700 0.207 0.000 2.527 580 S HA 0.372 5.414 4.470 0.952 0.000 0.222 580 S C 0.700 175.426 174.600 0.211 0.000 0.985 580 S CA 0.165 58.467 58.200 0.170 0.000 0.921 580 S CB 0.149 63.420 63.200 0.117 0.000 0.772 580 S HN 0.491 nan 8.310 nan 0.000 0.529 581 A N 0.993 123.989 122.820 0.293 0.000 2.410 581 A HA 0.598 5.490 4.320 0.952 0.000 0.289 581 A C -0.179 177.657 177.584 0.420 0.000 1.200 581 A CA -0.645 51.595 52.037 0.338 0.000 0.751 581 A CB 0.334 19.539 19.000 0.342 0.000 1.161 581 A HN 1.019 nan 8.150 nan 0.000 0.459 582 C N 0.672 120.166 119.300 0.323 0.000 3.235 582 C HA 0.471 5.502 4.460 0.952 0.000 0.198 582 C C -2.843 172.298 174.990 0.252 0.000 1.527 582 C CA -1.697 57.477 59.018 0.260 0.000 1.167 582 C CB -0.380 27.537 27.740 0.295 0.000 1.938 582 C HN 0.550 nan 8.230 nan 0.000 0.593 583 P HA 0.337 nan 4.420 nan 0.000 0.266 583 P C -0.597 176.700 177.300 -0.005 0.000 1.195 583 P CA 0.966 64.021 63.100 -0.074 0.000 0.768 583 P CB 0.400 32.010 31.700 -0.151 0.000 0.838 584 F N -0.564 119.294 119.950 -0.154 0.000 2.599 584 F HA 0.771 5.870 4.527 0.954 0.000 0.311 584 F C -0.770 174.934 175.800 -0.161 0.000 1.076 584 F CA -1.172 56.755 58.000 -0.122 0.000 0.937 584 F CB 1.586 40.405 39.000 -0.301 0.000 1.282 584 F HN 0.393 nan 8.300 nan 0.000 0.460 585 S N 0.324 116.100 115.700 0.127 0.000 2.556 585 S HA 0.938 5.979 4.470 0.952 0.000 0.271 585 S C -0.744 173.799 174.600 -0.094 0.000 1.135 585 S CA -0.159 58.046 58.200 0.008 0.000 0.858 585 S CB 1.499 64.795 63.200 0.160 0.000 1.114 585 S HN 1.470 nan 8.310 nan 0.000 0.468 586 G N 0.204 108.899 108.800 -0.176 0.000 3.359 586 G HA2 0.752 5.283 3.960 0.952 0.000 0.187 586 G HA3 0.752 5.283 3.960 0.952 0.000 0.187 586 G C -1.398 173.481 174.900 -0.035 0.000 1.294 586 G CA -0.367 44.555 45.100 -0.296 0.000 0.769 586 G HN 1.081 nan 8.290 nan 0.000 0.733 587 W N -1.698 119.601 121.300 -0.002 0.000 3.062 587 W HA 0.799 6.029 4.660 0.951 0.000 0.336 587 W C -1.511 175.006 176.519 -0.004 0.000 1.224 587 W CA -2.187 55.173 57.345 0.026 0.000 1.159 587 W CB 0.471 29.987 29.460 0.092 0.000 1.454 587 W HN 0.430 nan 8.180 nan 0.000 0.569 588 Y N 2.239 122.715 120.300 0.294 0.000 2.336 588 Y HA 0.292 5.413 4.550 0.952 0.000 0.331 588 Y C 0.917 176.870 175.900 0.089 0.000 1.211 588 Y CA -0.672 57.473 58.100 0.075 0.000 1.346 588 Y CB 1.305 39.690 38.460 -0.124 0.000 1.271 588 Y HN 0.362 nan 8.280 nan 0.000 0.538 589 M N 2.438 122.177 119.600 0.233 0.000 2.188 589 M HA 0.259 5.311 4.480 0.952 0.000 0.357 589 M C 1.149 177.440 176.300 -0.014 0.000 1.204 589 M CA 0.083 55.453 55.300 0.116 0.000 1.095 589 M CB 1.067 33.716 32.600 0.083 0.000 1.604 589 M HN 0.927 nan 8.290 nan 0.000 0.464 590 G N 1.312 110.064 108.800 -0.081 0.000 2.450 590 G HA2 -0.244 4.288 3.960 0.952 0.000 0.220 590 G HA3 -0.244 4.288 3.960 0.952 0.000 0.220 590 G C 1.174 175.919 174.900 -0.258 0.000 1.130 590 G CA 1.493 46.456 45.100 -0.229 0.000 0.760 590 G HN 0.865 nan 8.290 nan 0.000 0.557 591 T N -0.866 113.576 114.554 -0.187 0.000 2.915 591 T HA -0.021 4.900 4.350 0.952 0.000 0.269 591 T C 1.901 176.442 174.700 -0.264 0.000 1.071 591 T CA 1.473 63.422 62.100 -0.252 0.000 1.132 591 T CB -0.233 68.444 68.868 -0.319 0.000 0.878 591 T HN 0.498 nan 8.240 nan 0.000 0.479 592 E N 0.924 120.990 120.200 -0.223 0.000 2.085 592 E HA -0.077 4.844 4.350 0.952 0.000 0.194 592 E C 2.037 178.382 176.600 -0.426 0.000 0.994 592 E CA 1.487 57.766 56.400 -0.203 0.000 0.801 592 E CB -0.308 29.413 29.700 0.036 0.000 0.743 592 E HN 0.601 nan 8.360 nan 0.000 0.453 593 I N -0.031 120.115 120.570 -0.707 0.000 2.385 593 I HA -0.045 4.696 4.170 0.952 0.000 0.244 593 I C 2.551 178.104 176.117 -0.941 0.000 1.089 593 I CA 0.900 61.493 61.300 -1.179 0.000 1.410 593 I CB -0.351 36.761 38.000 -1.480 0.000 1.117 593 I HN 0.093 nan 8.210 nan 0.000 0.429 594 G N 0.332 108.791 108.800 -0.569 0.000 2.421 594 G HA2 -0.088 4.443 3.960 0.952 0.000 0.217 594 G HA3 -0.088 4.443 3.960 0.952 0.000 0.217 594 G C 1.578 176.411 174.900 -0.111 0.000 1.143 594 G CA 0.770 45.730 45.100 -0.234 0.000 0.784 594 G HN 0.210 nan 8.290 nan 0.000 0.541 595 V N 0.146 119.950 119.914 -0.184 0.000 2.490 595 V HA 0.082 4.773 4.120 0.952 0.000 0.238 595 V C 2.773 178.800 176.094 -0.112 0.000 1.056 595 V CA 0.865 63.089 62.300 -0.127 0.000 1.075 595 V CB -0.214 31.504 31.823 -0.174 0.000 0.746 595 V HN 0.104 nan 8.190 nan 0.000 0.479 596 R N 0.717 121.115 120.500 -0.170 0.000 2.052 596 R HA -0.025 4.886 4.340 0.952 0.000 0.226 596 R C 1.952 178.201 176.300 -0.085 0.000 1.145 596 R CA 1.510 57.534 56.100 -0.126 0.000 0.952 596 R CB -1.092 29.122 30.300 -0.143 0.000 0.847 596 R HN 0.467 nan 8.270 nan 0.000 0.431 597 D N -0.001 120.268 120.400 -0.219 0.000 2.144 597 D HA -0.120 5.091 4.640 0.952 0.000 0.200 597 D C 1.976 178.333 176.300 0.095 0.000 0.978 597 D CA 1.180 55.074 54.000 -0.178 0.000 0.833 597 D CB -0.168 40.167 40.800 -0.776 0.000 0.961 597 D HN 0.373 nan 8.370 nan 0.000 0.470 598 Y N -0.549 119.682 120.300 -0.114 0.000 2.436 598 Y HA 0.005 5.126 4.550 0.952 0.000 0.288 598 Y C 2.164 178.114 175.900 0.083 0.000 1.112 598 Y CA 0.137 58.248 58.100 0.019 0.000 1.220 598 Y CB 0.454 38.893 38.460 -0.034 0.000 1.073 598 Y HN 0.016 nan 8.280 nan 0.000 0.552 599 C N -0.906 118.507 119.300 0.189 0.000 3.188 599 C HA 0.153 5.184 4.460 0.952 0.000 0.315 599 C C 0.176 175.212 174.990 0.076 0.000 1.285 599 C CA -0.703 58.388 59.018 0.122 0.000 1.729 599 C CB -0.626 27.162 27.740 0.080 0.000 2.257 599 C HN 0.239 nan 8.230 nan 0.000 0.645 600 D N 2.296 122.733 120.400 0.062 0.000 2.525 600 D HA -0.017 5.194 4.640 0.952 0.000 0.235 600 D C 1.027 177.365 176.300 0.063 0.000 1.137 600 D CA 0.525 54.551 54.000 0.044 0.000 0.868 600 D CB 0.444 41.268 40.800 0.039 0.000 1.180 600 D HN 0.216 nan 8.370 nan 0.000 0.465 601 N N 0.487 119.213 118.700 0.043 0.000 2.205 601 N HA -0.151 5.160 4.740 0.952 0.000 0.186 601 N C 1.297 176.833 175.510 0.043 0.000 1.015 601 N CA 0.949 54.026 53.050 0.044 0.000 0.862 601 N CB -0.068 38.438 38.487 0.032 0.000 0.986 601 N HN 0.404 nan 8.380 nan 0.000 0.429 602 S N -0.407 115.316 115.700 0.040 0.000 2.634 602 S HA 0.263 5.304 4.470 0.952 0.000 0.221 602 S C 1.028 175.653 174.600 0.041 0.000 0.952 602 S CA -0.396 57.825 58.200 0.034 0.000 0.930 602 S CB 0.678 63.897 63.200 0.032 0.000 0.780 602 S HN 0.008 nan 8.310 nan 0.000 0.498 603 R N 0.298 120.840 120.500 0.070 0.000 2.647 603 R HA 0.396 5.308 4.340 0.952 0.000 0.124 603 R C 0.687 177.040 176.300 0.089 0.000 1.294 603 R CA -0.496 55.669 56.100 0.108 0.000 1.060 603 R CB -1.028 29.393 30.300 0.201 0.000 1.282 603 R HN 0.297 nan 8.270 nan 0.000 0.430 604 Y N 1.583 122.000 120.300 0.196 0.000 2.509 604 Y HA 0.003 5.123 4.550 0.950 0.000 0.293 604 Y C 0.661 176.630 175.900 0.115 0.000 1.133 604 Y CA 0.999 59.210 58.100 0.184 0.000 1.283 604 Y CB -0.196 38.442 38.460 0.297 0.000 1.001 604 Y HN 0.539 nan 8.280 nan 0.000 0.555 605 N N 1.101 119.939 118.700 0.229 0.000 2.688 605 N HA -0.221 5.090 4.740 0.952 0.000 0.258 605 N C 0.379 175.968 175.510 0.131 0.000 1.016 605 N CA 0.426 53.562 53.050 0.144 0.000 0.747 605 N CB -1.015 37.528 38.487 0.093 0.000 0.895 605 N HN 0.638 nan 8.380 nan 0.000 0.543 606 I N -2.527 118.127 120.570 0.139 0.000 3.956 606 I HA 0.103 4.844 4.170 0.952 0.000 0.333 606 I C 1.742 177.923 176.117 0.106 0.000 1.302 606 I CA -0.476 60.880 61.300 0.092 0.000 1.122 606 I CB 0.005 38.021 38.000 0.026 0.000 1.013 606 I HN 0.186 nan 8.210 nan 0.000 0.405 607 L N 1.158 122.465 121.223 0.141 0.000 1.990 607 L HA -0.187 4.724 4.340 0.952 0.000 0.213 607 L C 2.723 179.745 176.870 0.254 0.000 1.072 607 L CA 1.829 56.782 54.840 0.188 0.000 0.755 607 L CB -0.487 41.666 42.059 0.157 0.000 0.889 607 L HN 0.369 nan 8.230 nan 0.000 0.432 608 E N -0.101 120.238 120.200 0.232 0.000 2.070 608 E HA -0.277 4.644 4.350 0.952 0.000 0.197 608 E C 2.010 178.620 176.600 0.016 0.000 1.004 608 E CA 1.818 58.308 56.400 0.150 0.000 0.805 608 E CB -0.133 29.621 29.700 0.089 0.000 0.744 608 E HN 0.605 nan 8.360 nan 0.000 0.451 609 E N 0.261 120.462 120.200 0.001 0.000 2.077 609 E HA -0.154 4.768 4.350 0.952 0.000 0.193 609 E C 2.243 178.773 176.600 -0.117 0.000 0.989 609 E CA 1.221 57.579 56.400 -0.071 0.000 0.800 609 E CB -0.016 29.648 29.700 -0.061 0.000 0.746 609 E HN 0.075 nan 8.360 nan 0.000 0.452 610 V N 1.441 121.336 119.914 -0.031 0.000 2.379 610 V HA -0.207 4.485 4.120 0.952 0.000 0.245 610 V C 2.376 178.444 176.094 -0.044 0.000 1.044 610 V CA 1.652 63.956 62.300 0.006 0.000 1.036 610 V CB -0.727 31.219 31.823 0.205 0.000 0.664 610 V HN 0.314 nan 8.190 nan 0.000 0.453 611 A N -0.124 122.724 122.820 0.048 0.000 1.908 611 A HA -0.276 4.616 4.320 0.952 0.000 0.218 611 A C 2.304 179.787 177.584 -0.169 0.000 1.181 611 A CA 2.164 54.224 52.037 0.038 0.000 0.627 611 A CB -0.470 18.646 19.000 0.194 0.000 0.818 611 A HN 0.538 nan 8.150 nan 0.000 0.445 612 K N -0.587 119.674 120.400 -0.231 0.000 2.097 612 K HA -0.108 4.783 4.320 0.952 0.000 0.206 612 K C 1.903 178.267 176.600 -0.393 0.000 1.049 612 K CA 1.283 57.396 56.287 -0.290 0.000 0.933 612 K CB -0.074 32.275 32.500 -0.252 0.000 0.717 612 K HN 0.205 nan 8.250 nan 0.000 0.442 613 K N 0.465 120.525 120.400 -0.565 0.000 2.148 613 K HA -0.020 4.871 4.320 0.952 0.000 0.204 613 K C 1.829 177.807 176.600 -1.037 0.000 1.050 613 K CA 1.182 56.858 56.287 -1.018 0.000 0.942 613 K CB -0.062 31.428 32.500 -1.683 0.000 0.724 613 K HN 0.240 nan 8.250 nan 0.000 0.446 614 M N 0.379 119.586 119.600 -0.654 0.000 2.619 614 M HA -0.075 4.977 4.480 0.952 0.000 0.251 614 M C -0.270 175.894 176.300 -0.227 0.000 1.106 614 M CA 0.416 55.496 55.300 -0.366 0.000 1.086 614 M CB -0.244 32.256 32.600 -0.166 0.000 1.465 614 M HN 0.040 nan 8.290 nan 0.000 0.506 615 D N 1.447 121.695 120.400 -0.253 0.000 2.699 615 D HA -0.152 5.059 4.640 0.952 0.000 0.239 615 D C -0.911 175.319 176.300 -0.116 0.000 1.136 615 D CA 0.436 54.329 54.000 -0.177 0.000 0.668 615 D CB -0.963 39.751 40.800 -0.143 0.000 1.060 615 D HN 0.285 nan 8.370 nan 0.000 0.429 616 L N 0.039 121.194 121.223 -0.114 0.000 2.418 616 L HA 0.324 5.236 4.340 0.952 0.000 0.265 616 L C 0.977 177.771 176.870 -0.126 0.000 1.143 616 L CA -0.714 54.093 54.840 -0.056 0.000 0.809 616 L CB 0.585 42.666 42.059 0.038 0.000 1.124 616 L HN 0.040 nan 8.230 nan 0.000 0.456 617 D N 2.071 122.431 120.400 -0.067 0.000 2.346 617 D HA 0.119 5.330 4.640 0.952 0.000 0.260 617 D C 0.317 176.490 176.300 -0.212 0.000 1.252 617 D CA 0.419 54.357 54.000 -0.102 0.000 0.895 617 D CB 0.748 41.537 40.800 -0.019 0.000 1.097 617 D HN 0.348 nan 8.370 nan 0.000 0.489 618 M N 2.877 122.215 119.600 -0.438 0.000 2.419 618 M HA 0.192 5.243 4.480 0.952 0.000 0.252 618 M C 1.540 177.620 176.300 -0.367 0.000 1.143 618 M CA -0.160 54.597 55.300 -0.905 0.000 0.985 618 M CB 0.532 32.410 32.600 -1.204 0.000 1.489 618 M HN 0.244 nan 8.290 nan 0.000 0.484 619 R N 1.452 121.866 120.500 -0.143 0.000 2.193 619 R HA 0.021 4.932 4.340 0.952 0.000 0.213 619 R C -0.096 176.240 176.300 0.059 0.000 1.055 619 R CA 0.830 56.907 56.100 -0.038 0.000 0.995 619 R CB 0.222 30.502 30.300 -0.034 0.000 0.893 619 R HN 0.331 nan 8.270 nan 0.000 0.459 620 K N -0.759 119.722 120.400 0.135 0.000 2.427 620 K HA 0.236 5.127 4.320 0.952 0.000 0.252 620 K C 0.433 177.191 176.600 0.264 0.000 0.931 620 K CA -0.482 55.902 56.287 0.162 0.000 0.793 620 K CB 1.870 34.433 32.500 0.104 0.000 1.211 620 K HN -0.184 nan 8.250 nan 0.000 0.426 621 T N -1.865 112.800 114.554 0.185 0.000 2.833 621 T HA -0.227 4.695 4.350 0.952 0.000 0.269 621 T C 1.820 176.551 174.700 0.052 0.000 1.054 621 T CA 1.745 63.904 62.100 0.098 0.000 1.135 621 T CB -0.469 68.415 68.868 0.026 0.000 0.869 621 T HN 0.633 nan 8.240 nan 0.000 0.466 622 S N 1.825 117.567 115.700 0.070 0.000 2.607 622 S HA 0.000 5.042 4.470 0.952 0.000 0.224 622 S C 2.081 176.720 174.600 0.065 0.000 0.969 622 S CA 0.641 58.869 58.200 0.047 0.000 0.927 622 S CB -0.747 62.478 63.200 0.041 0.000 0.772 622 S HN 0.751 nan 8.310 nan 0.000 0.533 623 S N 1.810 117.581 115.700 0.118 0.000 2.561 623 S HA 0.177 5.218 4.470 0.952 0.000 0.225 623 S C 0.975 175.647 174.600 0.121 0.000 0.977 623 S CA 0.231 58.512 58.200 0.135 0.000 0.926 623 S CB -1.041 62.275 63.200 0.194 0.000 0.769 623 S HN 0.667 nan 8.310 nan 0.000 0.533 624 L N 0.700 121.957 121.223 0.057 0.000 3.717 624 L HA -0.174 4.737 4.340 0.952 0.000 0.414 624 L C 1.582 178.452 176.870 -0.001 0.000 1.228 624 L CA 0.696 55.516 54.840 -0.033 0.000 0.918 624 L CB -2.584 39.471 42.059 -0.008 0.000 1.865 624 L HN 0.740 nan 8.230 nan 0.000 0.922 625 W N -0.044 121.268 121.300 0.020 0.000 2.388 625 W HA -0.116 5.115 4.660 0.952 0.000 0.294 625 W C 1.714 178.250 176.519 0.028 0.000 1.212 625 W CA 1.218 58.575 57.345 0.020 0.000 1.271 625 W CB -0.671 28.793 29.460 0.006 0.000 1.126 625 W HN 0.270 nan 8.180 nan 0.000 0.535 626 K N 1.040 120.981 120.400 -0.765 0.000 2.057 626 K HA -0.160 4.731 4.320 0.952 0.000 0.207 626 K C 1.483 177.956 176.600 -0.212 0.000 1.049 626 K CA 2.328 58.230 56.287 -0.641 0.000 0.931 626 K CB -0.314 31.666 32.500 -0.868 0.000 0.714 626 K HN 0.067 nan 8.250 nan 0.000 0.440 627 D N 0.618 120.917 120.400 -0.167 0.000 2.117 627 D HA -0.125 5.086 4.640 0.952 0.000 0.198 627 D C 2.007 178.320 176.300 0.021 0.000 0.982 627 D CA 0.921 54.884 54.000 -0.062 0.000 0.828 627 D CB 0.007 40.775 40.800 -0.054 0.000 0.967 627 D HN 0.180 nan 8.370 nan 0.000 0.464 628 Q N 0.267 120.104 119.800 0.061 0.000 2.050 628 Q HA -0.116 4.795 4.340 0.952 0.000 0.202 628 Q C 2.312 178.412 176.000 0.166 0.000 0.980 628 Q CA 1.421 57.299 55.803 0.125 0.000 0.840 628 Q CB -0.224 28.607 28.738 0.154 0.000 0.898 628 Q HN 0.312 nan 8.270 nan 0.000 0.424 629 A N 0.842 123.772 122.820 0.183 0.000 1.930 629 A HA -0.161 4.730 4.320 0.952 0.000 0.217 629 A C 2.049 179.752 177.584 0.199 0.000 1.175 629 A CA 0.981 53.154 52.037 0.226 0.000 0.627 629 A CB -0.537 18.617 19.000 0.256 0.000 0.815 629 A HN 0.322 nan 8.150 nan 0.000 0.443 630 L N 0.076 121.372 121.223 0.122 0.000 2.017 630 L HA -0.126 4.786 4.340 0.952 0.000 0.208 630 L C 2.384 179.315 176.870 0.102 0.000 1.073 630 L CA 2.005 56.899 54.840 0.090 0.000 0.745 630 L CB -0.511 41.559 42.059 0.017 0.000 0.894 630 L HN 0.169 nan 8.230 nan 0.000 0.432 631 V N -0.256 119.721 119.914 0.106 0.000 2.343 631 V HA -0.217 4.474 4.120 0.952 0.000 0.247 631 V C 2.606 178.789 176.094 0.149 0.000 1.051 631 V CA 1.722 64.089 62.300 0.112 0.000 1.036 631 V CB -0.802 31.087 31.823 0.110 0.000 0.654 631 V HN 0.450 nan 8.190 nan 0.000 0.451 632 E N 0.126 120.457 120.200 0.218 0.000 2.106 632 E HA -0.137 4.784 4.350 0.952 0.000 0.192 632 E C 2.169 178.910 176.600 0.236 0.000 0.984 632 E CA 1.244 57.827 56.400 0.306 0.000 0.806 632 E CB -0.294 29.660 29.700 0.423 0.000 0.750 632 E HN 0.588 nan 8.360 nan 0.000 0.458 633 I N 1.680 122.400 120.570 0.251 0.000 2.226 633 I HA -0.250 4.492 4.170 0.952 0.000 0.245 633 I C 2.104 178.299 176.117 0.129 0.000 1.100 633 I CA 0.888 62.347 61.300 0.266 0.000 1.374 633 I CB -0.273 37.941 38.000 0.356 0.000 1.057 633 I HN 0.059 nan 8.210 nan 0.000 0.413 634 N N 0.739 119.492 118.700 0.089 0.000 2.270 634 N HA -0.047 5.265 4.740 0.952 0.000 0.181 634 N C 2.004 177.517 175.510 0.005 0.000 1.016 634 N CA 1.129 54.194 53.050 0.024 0.000 0.870 634 N CB 0.075 38.568 38.487 0.010 0.000 0.979 634 N HN 0.347 nan 8.380 nan 0.000 0.431 635 I N 1.476 122.047 120.570 0.002 0.000 2.179 635 I HA -0.250 4.491 4.170 0.952 0.000 0.242 635 I C 2.466 178.483 176.117 -0.166 0.000 1.088 635 I CA 0.931 62.179 61.300 -0.086 0.000 1.357 635 I CB -0.237 37.681 38.000 -0.136 0.000 1.051 635 I HN 0.056 nan 8.210 nan 0.000 0.409 636 A N 0.244 122.933 122.820 -0.217 0.000 1.902 636 A HA -0.159 4.732 4.320 0.952 0.000 0.217 636 A C 2.424 179.999 177.584 -0.015 0.000 1.181 636 A CA 1.749 53.630 52.037 -0.260 0.000 0.623 636 A CB -0.977 17.602 19.000 -0.701 0.000 0.818 636 A HN 0.242 nan 8.150 nan 0.000 0.443 637 V N 0.056 119.983 119.914 0.022 0.000 2.255 637 V HA -0.290 4.401 4.120 0.952 0.000 0.247 637 V C 2.594 178.725 176.094 0.062 0.000 1.051 637 V CA 2.163 64.497 62.300 0.058 0.000 1.018 637 V CB -0.785 30.978 31.823 -0.100 0.000 0.641 637 V HN 0.579 nan 8.190 nan 0.000 0.445 638 L N -1.442 119.783 121.223 0.004 0.000 2.056 638 L HA -0.204 4.708 4.340 0.952 0.000 0.207 638 L C 2.498 179.418 176.870 0.084 0.000 1.078 638 L CA 1.991 56.844 54.840 0.021 0.000 0.749 638 L CB -0.694 41.369 42.059 0.007 0.000 0.901 638 L HN 0.437 nan 8.230 nan 0.000 0.433 639 Y N 0.413 120.678 120.300 -0.058 0.000 2.181 639 Y HA -0.267 4.854 4.550 0.953 0.000 0.288 639 Y C 2.694 178.586 175.900 -0.013 0.000 1.146 639 Y CA 1.778 59.832 58.100 -0.076 0.000 1.164 639 Y CB -0.197 38.150 38.460 -0.189 0.000 0.982 639 Y HN 0.070 nan 8.280 nan 0.000 0.515 640 S N 0.039 115.728 115.700 -0.019 0.000 2.355 640 S HA -0.127 4.914 4.470 0.952 0.000 0.222 640 S C 1.748 176.317 174.600 -0.052 0.000 1.031 640 S CA 1.319 59.480 58.200 -0.065 0.000 0.993 640 S CB -0.707 62.561 63.200 0.113 0.000 0.859 640 S HN 0.429 nan 8.310 nan 0.000 0.453 641 F N 2.150 122.045 119.950 -0.092 0.000 2.102 641 F HA -0.128 4.970 4.527 0.951 0.000 0.298 641 F C 2.695 178.433 175.800 -0.102 0.000 1.105 641 F CA 1.268 59.229 58.000 -0.064 0.000 1.239 641 F CB -0.716 38.270 39.000 -0.025 0.000 0.991 641 F HN 0.212 nan 8.300 nan 0.000 0.474 642 Q N -0.631 119.203 119.800 0.056 0.000 2.084 642 Q HA -0.163 4.748 4.340 0.952 0.000 0.202 642 Q C 2.291 178.205 176.000 -0.143 0.000 0.978 642 Q CA 1.848 57.625 55.803 -0.044 0.000 0.844 642 Q CB -0.409 28.303 28.738 -0.044 0.000 0.898 642 Q HN 0.275 nan 8.270 nan 0.000 0.426 643 S N 1.017 116.547 115.700 -0.283 0.000 2.423 643 S HA -0.102 4.939 4.470 0.952 0.000 0.231 643 S C 0.844 175.324 174.600 -0.200 0.000 1.014 643 S CA 1.087 59.096 58.200 -0.318 0.000 0.965 643 S CB -0.025 62.840 63.200 -0.559 0.000 0.785 643 S HN 0.312 nan 8.310 nan 0.000 0.495 644 D N 0.731 121.022 120.400 -0.181 0.000 2.339 644 D HA 0.155 5.366 4.640 0.952 0.000 0.217 644 D C -0.059 176.173 176.300 -0.114 0.000 1.050 644 D CA 0.106 54.017 54.000 -0.149 0.000 0.856 644 D CB -0.063 40.625 40.800 -0.187 0.000 0.922 644 D HN 0.273 nan 8.370 nan 0.000 0.518 645 K N -0.359 119.984 120.400 -0.095 0.000 3.244 645 K HA -0.136 4.755 4.320 0.952 0.000 0.270 645 K C -0.909 175.660 176.600 -0.051 0.000 1.016 645 K CA 0.090 56.337 56.287 -0.067 0.000 0.754 645 K CB -1.572 30.889 32.500 -0.064 0.000 1.326 645 K HN 0.004 nan 8.250 nan 0.000 0.465 646 V N 1.164 121.061 119.914 -0.028 0.000 2.417 646 V HA 0.156 4.847 4.120 0.952 0.000 0.291 646 V C 0.741 176.925 176.094 0.150 0.000 1.024 646 V CA -0.775 61.545 62.300 0.034 0.000 0.861 646 V CB 1.942 33.717 31.823 -0.080 0.000 0.985 646 V HN 0.297 nan 8.190 nan 0.000 0.436 647 T N 6.549 121.153 114.554 0.083 0.000 2.866 647 T HA 0.364 5.286 4.350 0.952 0.000 0.293 647 T C -0.247 174.530 174.700 0.129 0.000 1.005 647 T CA 0.905 62.988 62.100 -0.030 0.000 1.162 647 T CB 0.016 68.733 68.868 -0.252 0.000 0.968 647 T HN 0.557 nan 8.240 nan 0.000 0.530 648 I N 2.625 123.215 120.570 0.032 0.000 2.918 648 I HA 0.624 5.365 4.170 0.952 0.000 0.301 648 I C -1.404 174.736 176.117 0.038 0.000 1.312 648 I CA -1.023 60.321 61.300 0.072 0.000 1.007 648 I CB 2.012 39.985 38.000 -0.046 0.000 1.281 648 I HN 0.426 nan 8.210 nan 0.000 0.440 649 V N 5.210 125.205 119.914 0.134 0.000 2.604 649 V HA 0.476 5.167 4.120 0.952 0.000 0.305 649 V C -1.052 175.093 176.094 0.085 0.000 1.043 649 V CA -0.295 62.082 62.300 0.128 0.000 0.888 649 V CB 2.176 34.156 31.823 0.262 0.000 0.995 649 V HN 0.875 nan 8.190 nan 0.000 0.429 650 D N 3.823 124.256 120.400 0.054 0.000 2.354 650 D HA 0.179 5.391 4.640 0.952 0.000 0.247 650 D C 1.222 177.529 176.300 0.013 0.000 1.138 650 D CA 0.080 54.101 54.000 0.035 0.000 0.958 650 D CB 0.490 41.286 40.800 -0.007 0.000 1.144 650 D HN 0.730 nan 8.370 nan 0.000 0.458 651 H N 0.024 119.025 119.070 -0.115 0.000 2.491 651 H HA -0.123 5.004 4.556 0.952 0.000 0.290 651 H C 0.957 176.189 175.328 -0.160 0.000 1.050 651 H CA 1.209 57.156 56.048 -0.168 0.000 1.309 651 H CB -0.545 29.063 29.762 -0.256 0.000 1.392 651 H HN 0.524 nan 8.280 nan 0.000 0.554 652 H N 0.837 119.719 119.070 -0.313 0.000 2.307 652 H HA -0.077 5.050 4.556 0.952 0.000 0.303 652 H C 2.488 177.798 175.328 -0.030 0.000 1.073 652 H CA 1.509 57.462 56.048 -0.159 0.000 1.338 652 H CB -0.217 29.418 29.762 -0.212 0.000 1.389 652 H HN 0.421 nan 8.280 nan 0.000 0.503 653 S N 0.696 116.454 115.700 0.096 0.000 2.368 653 S HA -0.104 4.937 4.470 0.952 0.000 0.225 653 S C 2.421 177.096 174.600 0.123 0.000 1.030 653 S CA 1.134 59.392 58.200 0.097 0.000 0.999 653 S CB -0.282 62.964 63.200 0.077 0.000 0.844 653 S HN 0.448 nan 8.310 nan 0.000 0.459 654 A N 1.049 123.944 122.820 0.125 0.000 1.902 654 A HA -0.060 4.831 4.320 0.952 0.000 0.217 654 A C 2.526 180.216 177.584 0.178 0.000 1.181 654 A CA 2.379 54.512 52.037 0.159 0.000 0.623 654 A CB -1.682 17.403 19.000 0.142 0.000 0.818 654 A HN 0.803 nan 8.150 nan 0.000 0.443 655 T N -1.569 113.074 114.554 0.148 0.000 2.857 655 T HA -0.159 4.762 4.350 0.952 0.000 0.266 655 T C 1.773 176.609 174.700 0.226 0.000 1.048 655 T CA 1.441 63.653 62.100 0.186 0.000 1.139 655 T CB -0.432 68.515 68.868 0.131 0.000 0.874 655 T HN 0.675 nan 8.240 nan 0.000 0.455 656 E N 1.451 121.756 120.200 0.175 0.000 2.070 656 E HA -0.196 4.726 4.350 0.952 0.000 0.197 656 E C 2.257 178.951 176.600 0.156 0.000 1.004 656 E CA 1.639 58.130 56.400 0.152 0.000 0.805 656 E CB -0.436 29.334 29.700 0.117 0.000 0.744 656 E HN 0.537 nan 8.360 nan 0.000 0.451 657 S N 0.123 115.926 115.700 0.172 0.000 2.359 657 S HA -0.155 4.886 4.470 0.952 0.000 0.224 657 S C 1.506 176.235 174.600 0.216 0.000 1.035 657 S CA 1.301 59.607 58.200 0.176 0.000 1.018 657 S CB -0.536 62.775 63.200 0.185 0.000 0.876 657 S HN 0.431 nan 8.310 nan 0.000 0.448 658 F N 2.418 122.446 119.950 0.130 0.000 2.134 658 F HA -0.087 5.011 4.527 0.952 0.000 0.299 658 F C 1.854 177.760 175.800 0.176 0.000 1.097 658 F CA 0.937 59.035 58.000 0.162 0.000 1.264 658 F CB -0.291 38.786 39.000 0.129 0.000 1.001 658 F HN 0.076 nan 8.300 nan 0.000 0.479 659 I N 0.908 121.555 120.570 0.129 0.000 2.163 659 I HA -0.332 4.410 4.170 0.952 0.000 0.243 659 I C 2.460 178.555 176.117 -0.037 0.000 1.085 659 I CA 1.679 62.996 61.300 0.029 0.000 1.347 659 I CB -1.407 36.665 38.000 0.120 0.000 1.044 659 I HN 0.247 nan 8.210 nan 0.000 0.408 660 K N 0.055 120.467 120.400 0.020 0.000 2.057 660 K HA -0.267 4.625 4.320 0.952 0.000 0.207 660 K C 2.349 178.947 176.600 -0.003 0.000 1.049 660 K CA 1.661 57.959 56.287 0.020 0.000 0.931 660 K CB -0.253 32.281 32.500 0.055 0.000 0.714 660 K HN 0.295 nan 8.250 nan 0.000 0.440 661 H N 0.528 119.534 119.070 -0.106 0.000 2.319 661 H HA -0.107 5.021 4.556 0.953 0.000 0.299 661 H C 2.089 177.290 175.328 -0.210 0.000 1.092 661 H CA 2.389 58.351 56.048 -0.143 0.000 1.302 661 H CB -0.129 29.542 29.762 -0.152 0.000 1.373 661 H HN 0.151 nan 8.280 nan 0.000 0.497 662 M N 0.069 119.374 119.600 -0.492 0.000 2.080 662 M HA -0.190 4.862 4.480 0.952 0.000 0.260 662 M C 2.070 178.319 176.300 -0.085 0.000 1.068 662 M CA 2.129 57.197 55.300 -0.387 0.000 1.109 662 M CB -0.062 32.319 32.600 -0.365 0.000 1.342 662 M HN 0.464 nan 8.290 nan 0.000 0.405 663 E N -0.099 120.055 120.200 -0.077 0.000 2.085 663 E HA -0.213 4.709 4.350 0.952 0.000 0.194 663 E C 1.659 178.254 176.600 -0.008 0.000 0.994 663 E CA 1.283 57.676 56.400 -0.012 0.000 0.801 663 E CB -0.215 29.470 29.700 -0.024 0.000 0.743 663 E HN 0.547 nan 8.360 nan 0.000 0.453 664 N N 0.883 119.542 118.700 -0.069 0.000 2.084 664 N HA -0.158 5.153 4.740 0.952 0.000 0.190 664 N C 1.677 177.132 175.510 -0.091 0.000 1.030 664 N CA 0.960 53.974 53.050 -0.059 0.000 0.849 664 N CB -0.210 38.253 38.487 -0.040 0.000 1.012 664 N HN 0.166 nan 8.380 nan 0.000 0.423 665 E N 0.311 120.376 120.200 -0.224 0.000 2.077 665 E HA -0.136 4.786 4.350 0.952 0.000 0.193 665 E C 1.996 178.463 176.600 -0.222 0.000 0.989 665 E CA 0.756 56.987 56.400 -0.280 0.000 0.800 665 E CB -0.485 28.918 29.700 -0.495 0.000 0.746 665 E HN 0.500 nan 8.360 nan 0.000 0.452 666 Y N 1.450 121.676 120.300 -0.124 0.000 2.165 666 Y HA -0.234 4.888 4.550 0.952 0.000 0.286 666 Y C 2.666 178.542 175.900 -0.039 0.000 1.155 666 Y CA 2.168 60.234 58.100 -0.056 0.000 1.164 666 Y CB -0.180 38.254 38.460 -0.044 0.000 0.978 666 Y HN 0.116 nan 8.280 nan 0.000 0.513 667 R N -1.511 119.042 120.500 0.089 0.000 2.115 667 R HA -0.064 4.848 4.340 0.952 0.000 0.226 667 R C 1.695 178.002 176.300 0.011 0.000 1.100 667 R CA 1.820 57.947 56.100 0.045 0.000 0.980 667 R CB -1.135 29.183 30.300 0.029 0.000 0.875 667 R HN 0.252 nan 8.270 nan 0.000 0.445 668 C N -0.775 118.518 119.300 -0.013 0.000 2.791 668 C HA 0.371 5.402 4.460 0.952 0.000 0.288 668 C C 2.184 177.155 174.990 -0.031 0.000 1.271 668 C CA -0.242 58.768 59.018 -0.013 0.000 1.726 668 C CB -0.294 27.447 27.740 0.002 0.000 2.145 668 C HN 0.557 nan 8.230 nan 0.000 0.572 669 R N -0.309 120.149 120.500 -0.071 0.000 2.544 669 R HA 0.253 5.164 4.340 0.952 0.000 0.303 669 R C 1.339 177.572 176.300 -0.111 0.000 0.939 669 R CA 0.907 56.952 56.100 -0.092 0.000 1.102 669 R CB 0.501 30.719 30.300 -0.136 0.000 1.440 669 R HN 0.398 nan 8.270 nan 0.000 0.532 670 G N 0.034 108.765 108.800 -0.115 0.000 2.159 670 G HA2 -0.179 4.352 3.960 0.952 0.000 0.256 670 G HA3 -0.179 4.352 3.960 0.952 0.000 0.256 670 G C 0.155 174.896 174.900 -0.266 0.000 0.977 670 G CA 0.153 45.196 45.100 -0.095 0.000 0.652 670 G HN 0.809 nan 8.290 nan 0.000 0.531 671 G N -2.409 106.046 108.800 -0.575 0.000 2.320 671 G HA2 0.537 5.069 3.960 0.952 0.000 0.297 671 G HA3 0.537 5.069 3.960 0.952 0.000 0.297 671 G C -0.947 173.528 174.900 -0.709 0.000 1.344 671 G CA 0.386 44.840 45.100 -1.076 0.000 0.851 671 G HN 1.852 nan 8.290 nan 0.000 0.567 672 C N 2.121 121.118 119.300 -0.506 0.000 2.887 672 C HA 0.688 5.719 4.460 0.952 0.000 0.379 672 C C -2.563 172.342 174.990 -0.143 0.000 1.064 672 C CA -1.174 57.701 59.018 -0.238 0.000 1.282 672 C CB 0.967 28.581 27.740 -0.208 0.000 1.749 672 C HN 0.681 nan 8.230 nan 0.000 0.489 673 P HA 0.428 nan 4.420 nan 0.000 0.271 673 P C -0.674 176.532 177.300 -0.157 0.000 1.220 673 P CA 0.526 63.243 63.100 -0.639 0.000 0.768 673 P CB 1.148 32.308 31.700 -0.901 0.000 0.848 674 A N 2.278 125.076 122.820 -0.037 0.000 2.488 674 A HA 0.404 5.296 4.320 0.952 0.000 0.295 674 A C -1.217 176.437 177.584 0.116 0.000 1.045 674 A CA -0.542 51.572 52.037 0.129 0.000 0.703 674 A CB 1.234 20.451 19.000 0.361 0.000 1.271 674 A HN 0.439 nan 8.150 nan 0.000 0.400 675 D N 2.012 122.469 120.400 0.095 0.000 2.443 675 D HA 0.164 5.375 4.640 0.952 0.000 0.221 675 D C 0.758 177.202 176.300 0.240 0.000 1.097 675 D CA -0.471 53.615 54.000 0.144 0.000 0.865 675 D CB 0.382 41.221 40.800 0.064 0.000 1.034 675 D HN 0.599 nan 8.370 nan 0.000 0.511 676 W N 4.067 125.414 121.300 0.078 0.000 2.338 676 W HA -0.227 5.005 4.660 0.952 0.000 0.304 676 W C 1.609 178.172 176.519 0.073 0.000 1.212 676 W CA 0.990 58.371 57.345 0.060 0.000 1.264 676 W CB 0.090 29.565 29.460 0.025 0.000 1.142 676 W HN 0.296 nan 8.180 nan 0.000 0.512 677 V N -0.219 120.008 119.914 0.522 0.000 2.380 677 V HA -0.328 4.363 4.120 0.952 0.000 0.251 677 V C 1.580 177.793 176.094 0.199 0.000 1.063 677 V CA 2.145 64.682 62.300 0.396 0.000 1.055 677 V CB -0.938 31.120 31.823 0.392 0.000 0.657 677 V HN 0.323 nan 8.190 nan 0.000 0.455 678 W N -1.347 119.952 121.300 -0.002 0.000 2.630 678 W HA 0.197 5.427 4.660 0.951 0.000 0.271 678 W C 2.228 178.653 176.519 -0.156 0.000 1.244 678 W CA 0.110 57.421 57.345 -0.058 0.000 1.353 678 W CB -0.076 29.372 29.460 -0.019 0.000 1.080 678 W HN 0.075 nan 8.180 nan 0.000 0.594 679 I N -0.064 120.492 120.570 -0.024 0.000 2.286 679 I HA -0.095 4.646 4.170 0.952 0.000 0.245 679 I C 0.628 176.560 176.117 -0.308 0.000 1.104 679 I CA 0.848 62.005 61.300 -0.238 0.000 1.397 679 I CB -1.511 36.272 38.000 -0.362 0.000 1.072 679 I HN -0.417 nan 8.210 nan 0.000 0.417 680 V N 4.024 123.662 119.914 -0.461 0.000 2.485 680 V HA 0.048 4.739 4.120 0.952 0.000 0.287 680 V C -1.893 174.023 176.094 -0.298 0.000 1.022 680 V CA -0.965 61.043 62.300 -0.487 0.000 1.067 680 V CB -0.162 31.118 31.823 -0.905 0.000 0.967 680 V HN 0.140 nan 8.190 nan 0.000 0.479 681 P HA 0.110 nan 4.420 nan 0.000 0.268 681 P C -1.903 175.264 177.300 -0.222 0.000 1.208 681 P CA -1.003 61.971 63.100 -0.211 0.000 0.777 681 P CB 0.065 31.646 31.700 -0.198 0.000 0.875 682 P HA 0.048 nan 4.420 nan 0.000 0.253 682 P C -0.167 177.019 177.300 -0.191 0.000 1.260 682 P CA 0.884 63.864 63.100 -0.200 0.000 0.800 682 P CB 0.010 31.586 31.700 -0.207 0.000 1.162 683 M N -4.598 114.853 119.600 -0.249 0.000 2.501 683 M HA 0.554 5.605 4.480 0.952 0.000 0.293 683 M C -0.209 175.981 176.300 -0.183 0.000 1.192 683 M CA -0.667 54.506 55.300 -0.212 0.000 0.886 683 M CB 2.015 34.472 32.600 -0.238 0.000 1.710 683 M HN -0.370 nan 8.290 nan 0.000 0.457 684 S N 0.603 116.250 115.700 -0.089 0.000 3.587 684 S HA -0.176 4.865 4.470 0.952 0.000 0.337 684 S C 1.152 175.725 174.600 -0.044 0.000 1.119 684 S CA 0.838 59.024 58.200 -0.024 0.000 0.976 684 S CB -1.887 61.371 63.200 0.096 0.000 0.922 684 S HN 1.228 nan 8.310 nan 0.000 0.503 685 G N 2.133 110.878 108.800 -0.091 0.000 2.574 685 G HA2 -0.342 4.189 3.960 0.952 0.000 0.220 685 G HA3 -0.342 4.189 3.960 0.952 0.000 0.220 685 G C 1.441 176.209 174.900 -0.221 0.000 1.173 685 G CA 1.617 46.670 45.100 -0.078 0.000 0.772 685 G HN 1.294 nan 8.290 nan 0.000 0.585 686 S N 0.565 115.879 115.700 -0.642 0.000 2.561 686 S HA 0.070 5.112 4.470 0.952 0.000 0.225 686 S C 2.085 176.620 174.600 -0.108 0.000 0.977 686 S CA 0.815 58.460 58.200 -0.925 0.000 0.926 686 S CB -0.325 62.109 63.200 -1.277 0.000 0.769 686 S HN 0.775 nan 8.310 nan 0.000 0.533 687 I N 0.785 121.348 120.570 -0.012 0.000 3.812 687 I HA 0.249 4.990 4.170 0.952 0.000 0.320 687 I C 0.404 176.651 176.117 0.216 0.000 1.276 687 I CA -0.229 61.147 61.300 0.127 0.000 1.164 687 I CB -0.502 37.570 38.000 0.120 0.000 1.009 687 I HN 0.231 nan 8.210 nan 0.000 0.431 688 T N -1.764 112.910 114.554 0.200 0.000 2.895 688 T HA 0.491 5.412 4.350 0.952 0.000 0.283 688 T C -1.716 173.160 174.700 0.294 0.000 1.014 688 T CA -1.897 60.338 62.100 0.226 0.000 1.037 688 T CB 1.779 70.734 68.868 0.144 0.000 1.006 688 T HN -0.098 nan 8.240 nan 0.000 0.468 689 P HA -0.015 nan 4.420 nan 0.000 0.225 689 P C 1.759 179.273 177.300 0.358 0.000 1.156 689 P CA 0.621 63.919 63.100 0.330 0.000 0.787 689 P CB -0.347 31.486 31.700 0.223 0.000 0.802 690 V N -3.790 116.283 119.914 0.265 0.000 2.626 690 V HA -0.171 4.520 4.120 0.952 0.000 0.252 690 V C 2.309 178.512 176.094 0.181 0.000 1.067 690 V CA 1.048 63.474 62.300 0.209 0.000 1.081 690 V CB -2.201 29.672 31.823 0.084 0.000 0.686 690 V HN -0.105 nan 8.190 nan 0.000 0.468 691 F N 1.703 121.655 119.950 0.004 0.000 2.161 691 F HA -0.170 4.928 4.527 0.952 0.000 0.300 691 F C 2.416 178.353 175.800 0.227 0.000 1.089 691 F CA 2.182 60.189 58.000 0.012 0.000 1.282 691 F CB -0.224 38.670 39.000 -0.176 0.000 1.010 691 F HN 0.273 nan 8.300 nan 0.000 0.485 692 H N -1.009 118.391 119.070 0.550 0.000 2.539 692 H HA 0.108 5.235 4.556 0.952 0.000 0.267 692 H C 0.215 175.790 175.328 0.412 0.000 0.982 692 H CA 0.185 56.513 56.048 0.466 0.000 1.146 692 H CB -0.081 29.933 29.762 0.420 0.000 1.382 692 H HN 0.253 nan 8.280 nan 0.000 0.577 693 Q N 2.013 122.100 119.800 0.478 0.000 2.347 693 Q HA 0.150 5.062 4.340 0.952 0.000 0.262 693 Q C -0.633 175.606 176.000 0.397 0.000 0.980 693 Q CA -0.460 55.573 55.803 0.384 0.000 0.867 693 Q CB 0.761 29.699 28.738 0.334 0.000 1.242 693 Q HN 0.230 nan 8.270 nan 0.000 0.453 694 E N 3.690 124.070 120.200 0.301 0.000 2.413 694 E HA 0.180 5.101 4.350 0.952 0.000 0.263 694 E C -0.500 176.240 176.600 0.234 0.000 1.015 694 E CA 0.443 56.977 56.400 0.223 0.000 0.916 694 E CB 0.726 30.539 29.700 0.189 0.000 0.947 694 E HN 0.589 nan 8.360 nan 0.000 0.440 695 M N 2.642 122.388 119.600 0.244 0.000 2.457 695 M HA 0.371 5.422 4.480 0.952 0.000 0.300 695 M C -1.062 175.367 176.300 0.214 0.000 1.141 695 M CA -0.634 54.831 55.300 0.276 0.000 0.901 695 M CB 1.784 34.600 32.600 0.360 0.000 1.687 695 M HN 0.237 nan 8.290 nan 0.000 0.449 696 L N 2.038 123.404 121.223 0.237 0.000 2.296 696 L HA 0.492 5.403 4.340 0.952 0.000 0.286 696 L C -0.301 176.670 176.870 0.168 0.000 1.023 696 L CA -0.410 54.569 54.840 0.231 0.000 0.812 696 L CB 1.354 43.608 42.059 0.324 0.000 1.223 696 L HN 0.710 nan 8.230 nan 0.000 0.421 697 N N 2.969 121.753 118.700 0.139 0.000 2.419 697 N HA 0.516 5.828 4.740 0.952 0.000 0.277 697 N C -1.636 173.953 175.510 0.132 0.000 1.006 697 N CA -0.421 52.649 53.050 0.032 0.000 0.923 697 N CB 1.067 39.586 38.487 0.053 0.000 1.140 697 N HN 0.488 nan 8.380 nan 0.000 0.488 698 Y N 0.167 120.493 120.300 0.043 0.000 2.656 698 Y HA 0.481 5.602 4.550 0.952 0.000 0.334 698 Y C -1.406 174.504 175.900 0.015 0.000 1.179 698 Y CA -1.370 56.749 58.100 0.033 0.000 1.050 698 Y CB 0.838 39.331 38.460 0.055 0.000 1.308 698 Y HN 0.203 nan 8.280 nan 0.000 0.456 699 R N 2.651 123.268 120.500 0.194 0.000 2.288 699 R HA 0.603 5.514 4.340 0.952 0.000 0.326 699 R C -1.423 174.946 176.300 0.115 0.000 0.959 699 R CA -0.641 55.505 56.100 0.077 0.000 0.834 699 R CB 1.522 31.846 30.300 0.039 0.000 1.157 699 R HN 0.680 nan 8.270 nan 0.000 0.470 700 L N 1.318 122.588 121.223 0.077 0.000 2.344 700 L HA 0.480 5.391 4.340 0.952 0.000 0.272 700 L C 0.656 177.537 176.870 0.018 0.000 1.035 700 L CA -0.718 54.165 54.840 0.072 0.000 0.807 700 L CB 1.912 44.016 42.059 0.075 0.000 1.237 700 L HN 0.468 nan 8.230 nan 0.000 0.442 701 T N 1.579 116.150 114.554 0.029 0.000 2.925 701 T HA 0.509 5.430 4.350 0.952 0.000 0.285 701 T C -2.524 172.212 174.700 0.061 0.000 1.021 701 T CA -1.811 60.297 62.100 0.014 0.000 1.042 701 T CB 1.690 70.571 68.868 0.022 0.000 1.037 701 T HN 0.249 nan 8.240 nan 0.000 0.481 702 P HA 0.236 nan 4.420 nan 0.000 0.268 702 P C -1.239 175.960 177.300 -0.169 0.000 1.208 702 P CA -0.121 62.932 63.100 -0.078 0.000 0.777 702 P CB 0.456 32.103 31.700 -0.087 0.000 0.875 703 S N 0.620 116.169 115.700 -0.252 0.000 2.556 703 S HA 0.623 5.664 4.470 0.952 0.000 0.271 703 S C -1.119 173.249 174.600 -0.388 0.000 1.135 703 S CA -0.855 57.186 58.200 -0.265 0.000 0.858 703 S CB 0.716 63.839 63.200 -0.128 0.000 1.114 703 S HN 0.132 nan 8.310 nan 0.000 0.468 704 F N 1.481 121.348 119.950 -0.137 0.000 2.411 704 F HA 0.476 5.574 4.527 0.951 0.000 0.350 704 F C 0.964 176.648 175.800 -0.192 0.000 1.114 704 F CA -0.198 57.714 58.000 -0.148 0.000 1.135 704 F CB 1.082 39.959 39.000 -0.206 0.000 1.120 704 F HN 0.591 nan 8.300 nan 0.000 0.495 705 E N 2.375 122.587 120.200 0.019 0.000 2.312 705 E HA 0.308 5.229 4.350 0.952 0.000 0.267 705 E C -1.397 175.156 176.600 -0.080 0.000 0.894 705 E CA -1.056 55.287 56.400 -0.094 0.000 0.773 705 E CB 2.035 31.719 29.700 -0.026 0.000 1.241 705 E HN 0.485 nan 8.360 nan 0.000 0.432 706 Y N 1.348 121.661 120.300 0.021 0.000 2.357 706 Y HA 0.054 5.174 4.550 0.951 0.000 0.340 706 Y C 0.821 176.713 175.900 -0.015 0.000 1.260 706 Y CA -0.014 58.086 58.100 -0.000 0.000 1.425 706 Y CB 0.841 39.288 38.460 -0.020 0.000 1.326 706 Y HN 0.431 nan 8.280 nan 0.000 0.580 707 Q N 1.041 120.929 119.800 0.147 0.000 2.456 707 Q HA 0.565 5.476 4.340 0.952 0.000 0.284 707 Q C -3.079 172.883 176.000 -0.065 0.000 1.061 707 Q CA -2.555 53.263 55.803 0.025 0.000 0.799 707 Q CB 1.535 30.275 28.738 0.003 0.000 1.445 707 Q HN 0.297 nan 8.270 nan 0.000 0.411 708 P HA 0.043 nan 4.420 nan 0.000 0.265 708 P C -0.921 176.157 177.300 -0.370 0.000 1.193 708 P CA 0.087 63.058 63.100 -0.214 0.000 0.765 708 P CB 0.334 31.920 31.700 -0.190 0.000 0.823 709 D N 4.624 124.696 120.400 -0.547 0.000 2.525 709 D HA -0.049 5.162 4.640 0.952 0.000 0.235 709 D C -1.181 174.445 176.300 -1.123 0.000 1.137 709 D CA -0.531 52.843 54.000 -1.043 0.000 0.868 709 D CB 0.385 40.217 40.800 -1.614 0.000 1.180 709 D HN 0.289 nan 8.370 nan 0.000 0.465 710 P HA -0.090 nan 4.420 nan 0.000 0.225 710 P C 1.358 178.090 177.300 -0.946 0.000 1.156 710 P CA 0.771 63.246 63.100 -1.041 0.000 0.787 710 P CB -0.109 30.728 31.700 -1.439 0.000 0.802 711 W N 0.303 121.134 121.300 -0.782 0.000 2.525 711 W HA 0.086 5.314 4.660 0.947 0.000 0.259 711 W C 1.219 177.730 176.519 -0.012 0.000 1.253 711 W CA 0.320 57.514 57.345 -0.252 0.000 1.262 711 W CB -2.040 27.447 29.460 0.045 0.000 1.122 711 W HN -0.171 nan 8.180 nan 0.000 0.607 712 N N 0.140 118.679 118.700 -0.268 0.000 2.424 712 N HA -0.004 5.308 4.740 0.952 0.000 0.178 712 N C 1.038 176.503 175.510 -0.075 0.000 1.060 712 N CA 1.597 54.582 53.050 -0.109 0.000 0.901 712 N CB 0.014 38.367 38.487 -0.222 0.000 0.979 712 N HN 0.237 nan 8.380 nan 0.000 0.451 713 T N -1.620 112.858 114.554 -0.126 0.000 2.987 713 T HA 0.018 4.939 4.350 0.952 0.000 0.248 713 T C 0.194 174.877 174.700 -0.027 0.000 0.997 713 T CA -0.183 61.863 62.100 -0.090 0.000 1.013 713 T CB 0.322 69.099 68.868 -0.151 0.000 1.077 713 T HN 0.167 nan 8.240 nan 0.000 0.483 714 H N 3.214 122.206 119.070 -0.129 0.000 2.848 714 H HA 0.378 5.507 4.556 0.956 0.000 0.317 714 H C -0.155 175.124 175.328 -0.083 0.000 1.046 714 H CA -0.521 55.448 56.048 -0.131 0.000 1.470 714 H CB 0.408 30.080 29.762 -0.150 0.000 1.483 714 H HN 0.038 nan 8.280 nan 0.000 0.548 715 V N 3.794 123.393 119.914 -0.525 0.000 2.406 715 V HA 0.264 4.956 4.120 0.952 0.000 0.272 715 V C -0.035 175.724 176.094 -0.558 0.000 1.043 715 V CA -1.061 61.040 62.300 -0.331 0.000 0.915 715 V CB -0.153 31.573 31.823 -0.162 0.000 0.988 715 V HN 0.640 nan 8.190 nan 0.000 0.466 716 W N 0.000 121.178 121.300 -0.203 0.000 2.388 716 W HA 0.000 5.226 4.660 0.943 0.000 0.303 716 W CA 0.000 57.306 57.345 -0.065 0.000 1.226 716 W CB 0.000 29.500 29.460 0.066 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535