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 3n66_1_B 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 CDNHRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 0.000 176.142 176.300 -0.264 0.000 0.893 299 R CA 0.000 55.988 56.100 -0.187 0.000 0.921 299 R CB 0.000 30.349 30.300 0.082 0.000 0.687 300 F N 3.707 123.728 119.950 0.119 0.000 2.427 300 F HA 0.524 5.053 4.527 0.004 0.000 0.346 300 F C 0.131 175.976 175.800 0.075 0.000 1.120 300 F CA -0.790 57.285 58.000 0.123 0.000 1.033 300 F CB 1.354 40.392 39.000 0.063 0.000 1.126 300 F HN 0.060 nan 8.300 nan 0.000 0.462 301 L N 4.396 125.759 121.223 0.234 0.000 2.341 301 L HA 0.479 4.821 4.340 0.004 0.000 0.278 301 L C -0.490 176.459 176.870 0.130 0.000 1.005 301 L CA -0.901 53.979 54.840 0.067 0.000 0.818 301 L CB 1.880 43.835 42.059 -0.173 0.000 1.259 301 L HN 0.561 nan 8.230 nan 0.000 0.418 302 K N 3.091 123.543 120.400 0.086 0.000 2.156 302 K HA 0.580 4.903 4.320 0.004 0.000 0.271 302 K C -0.775 175.858 176.600 0.055 0.000 0.995 302 K CA -0.646 55.680 56.287 0.065 0.000 0.890 302 K CB 2.465 34.977 32.500 0.021 0.000 1.073 302 K HN 0.398 nan 8.250 nan 0.000 0.454 303 V N -0.614 119.317 119.914 0.028 0.000 2.628 303 V HA 0.556 4.679 4.120 0.004 0.000 0.306 303 V C -0.565 175.475 176.094 -0.089 0.000 1.045 303 V CA -0.975 61.329 62.300 0.007 0.000 0.905 303 V CB 1.606 33.454 31.823 0.041 0.000 0.997 303 V HN 0.760 nan 8.190 nan 0.000 0.436 304 K N 3.081 123.417 120.400 -0.107 0.000 2.259 304 K HA 0.445 4.768 4.320 0.004 0.000 0.249 304 K C -0.786 175.668 176.600 -0.242 0.000 0.942 304 K CA -0.736 55.382 56.287 -0.281 0.000 0.816 304 K CB 1.731 33.903 32.500 -0.548 0.000 1.155 304 K HN 0.906 nan 8.250 nan 0.000 0.428 305 N N 3.599 122.156 118.700 -0.237 0.000 2.426 305 N HA 0.096 4.838 4.740 0.004 0.000 0.257 305 N C -0.303 175.126 175.510 -0.135 0.000 1.002 305 N CA -0.281 52.725 53.050 -0.075 0.000 0.942 305 N CB 0.510 38.994 38.487 -0.005 0.000 1.112 305 N HN 0.666 nan 8.380 nan 0.000 0.499 306 W N 1.991 123.376 121.300 0.142 0.000 2.937 306 W HA 0.141 4.803 4.660 0.003 0.000 0.245 306 W C 2.017 178.574 176.519 0.064 0.000 1.306 306 W CA -0.183 57.237 57.345 0.125 0.000 1.470 306 W CB 0.420 29.994 29.460 0.191 0.000 1.132 306 W HN 0.654 nan 8.180 nan 0.000 0.675 307 E N -0.206 120.105 120.200 0.185 0.000 2.102 307 E HA -0.122 4.230 4.350 0.004 0.000 0.190 307 E C 1.992 178.601 176.600 0.014 0.000 0.971 307 E CA 1.717 58.131 56.400 0.023 0.000 0.821 307 E CB 0.105 29.796 29.700 -0.016 0.000 0.777 307 E HN 0.209 nan 8.360 nan 0.000 0.460 308 T N -2.683 111.875 114.554 0.007 0.000 3.001 308 T HA 0.089 4.442 4.350 0.004 0.000 0.251 308 T C 0.378 175.041 174.700 -0.062 0.000 1.040 308 T CA 0.460 62.546 62.100 -0.023 0.000 0.985 308 T CB 0.294 69.150 68.868 -0.020 0.000 1.011 308 T HN 0.027 nan 8.240 nan 0.000 0.509 309 D N 0.192 120.526 120.400 -0.110 0.000 2.978 309 D HA -0.128 4.514 4.640 0.004 0.000 0.205 309 D C -0.040 176.154 176.300 -0.177 0.000 1.093 309 D CA 0.619 54.509 54.000 -0.184 0.000 1.006 309 D CB -2.059 38.662 40.800 -0.132 0.000 1.116 309 D HN 0.467 nan 8.370 nan 0.000 0.419 310 V N 1.040 120.871 119.914 -0.138 0.000 2.557 310 V HA 0.089 4.212 4.120 0.004 0.000 0.301 310 V C 0.958 176.950 176.094 -0.171 0.000 1.026 310 V CA 0.121 62.342 62.300 -0.131 0.000 1.137 310 V CB 1.382 33.142 31.823 -0.105 0.000 0.917 310 V HN -0.027 nan 8.190 nan 0.000 0.484 311 V N 7.096 126.915 119.914 -0.160 0.000 2.417 311 V HA 0.507 4.629 4.120 0.004 0.000 0.291 311 V C -0.049 175.952 176.094 -0.156 0.000 1.024 311 V CA -0.489 61.712 62.300 -0.164 0.000 0.861 311 V CB 1.530 33.268 31.823 -0.143 0.000 0.985 311 V HN 0.630 nan 8.190 nan 0.000 0.436 312 L N 3.290 124.391 121.223 -0.203 0.000 2.322 312 L HA 0.731 5.074 4.340 0.004 0.000 0.269 312 L C 0.044 176.891 176.870 -0.039 0.000 1.012 312 L CA -0.465 54.236 54.840 -0.231 0.000 0.815 312 L CB 2.284 43.928 42.059 -0.692 0.000 1.295 312 L HN 0.518 nan 8.230 nan 0.000 0.438 313 T N -0.073 114.567 114.554 0.142 0.000 2.792 313 T HA 0.216 4.568 4.350 0.004 0.000 0.280 313 T C -0.937 174.016 174.700 0.422 0.000 0.990 313 T CA -0.471 61.774 62.100 0.240 0.000 0.960 313 T CB 1.390 70.335 68.868 0.129 0.000 0.939 313 T HN 0.459 nan 8.240 nan 0.000 0.439 314 D N 2.221 122.867 120.400 0.410 0.000 2.280 314 D HA 0.248 4.890 4.640 0.004 0.000 0.236 314 D C 0.808 177.311 176.300 0.339 0.000 1.082 314 D CA -0.354 53.839 54.000 0.321 0.000 0.834 314 D CB 1.643 42.638 40.800 0.324 0.000 1.100 314 D HN 0.629 nan 8.370 nan 0.000 0.486 315 T N 1.031 115.679 114.554 0.157 0.000 2.959 315 T HA -0.030 4.322 4.350 0.004 0.000 0.254 315 T C 1.830 176.375 174.700 -0.259 0.000 1.003 315 T CA -0.248 61.830 62.100 -0.037 0.000 0.950 315 T CB 0.085 68.958 68.868 0.008 0.000 1.090 315 T HN 0.248 nan 8.240 nan 0.000 0.503 316 L N 3.255 124.397 121.223 -0.135 0.000 2.191 316 L HA -0.092 4.250 4.340 0.004 0.000 0.212 316 L C 2.575 179.258 176.870 -0.312 0.000 1.103 316 L CA 1.846 56.596 54.840 -0.151 0.000 0.769 316 L CB -0.943 41.098 42.059 -0.030 0.000 0.908 316 L HN 0.583 nan 8.230 nan 0.000 0.438 317 H N -1.116 117.656 119.070 -0.496 0.000 2.492 317 H HA -0.186 4.373 4.556 0.004 0.000 0.296 317 H C 1.910 176.935 175.328 -0.505 0.000 1.095 317 H CA 1.597 57.052 56.048 -0.988 0.000 1.281 317 H CB -0.793 28.465 29.762 -0.839 0.000 1.374 317 H HN 0.448 nan 8.280 nan 0.000 0.545 318 L N 0.421 121.119 121.223 -0.876 0.000 2.353 318 L HA -0.099 4.244 4.340 0.004 0.000 0.220 318 L C 1.795 178.494 176.870 -0.285 0.000 1.133 318 L CA 0.897 55.417 54.840 -0.532 0.000 0.798 318 L CB -0.169 41.580 42.059 -0.518 0.000 0.922 318 L HN 0.120 nan 8.230 nan 0.000 0.445 319 K N 0.066 120.319 120.400 -0.246 0.000 2.404 319 K HA 0.108 4.431 4.320 0.004 0.000 0.194 319 K C 0.939 177.496 176.600 -0.071 0.000 1.023 319 K CA 0.065 56.278 56.287 -0.124 0.000 1.094 319 K CB -0.136 32.315 32.500 -0.081 0.000 0.841 319 K HN 0.298 nan 8.250 nan 0.000 0.523 320 S N 0.654 116.290 115.700 -0.106 0.000 2.568 320 S HA 0.113 4.586 4.470 0.004 0.000 0.282 320 S C 1.108 175.708 174.600 0.001 0.000 1.338 320 S CA 0.151 58.345 58.200 -0.011 0.000 1.045 320 S CB 1.019 64.195 63.200 -0.040 0.000 0.873 320 S HN 0.345 nan 8.310 nan 0.000 0.516 321 T N 1.333 115.906 114.554 0.032 0.000 3.518 321 T HA 0.331 4.684 4.350 0.004 0.000 0.211 321 T C 0.733 175.447 174.700 0.023 0.000 0.940 321 T CA -0.422 61.691 62.100 0.020 0.000 1.307 321 T CB -0.821 68.060 68.868 0.022 0.000 1.392 321 T HN 0.440 nan 8.240 nan 0.000 0.382 322 L N 1.735 122.974 121.223 0.027 0.000 2.456 322 L HA 0.388 4.730 4.340 0.004 0.000 0.246 322 L C 0.598 177.487 176.870 0.032 0.000 1.238 322 L CA -0.266 54.589 54.840 0.023 0.000 0.826 322 L CB -0.061 42.007 42.059 0.015 0.000 1.150 322 L HN 0.394 nan 8.230 nan 0.000 0.514 323 E N -1.208 119.009 120.200 0.028 0.000 2.283 323 E HA 0.169 4.521 4.350 0.004 0.000 0.271 323 E C 0.382 177.004 176.600 0.037 0.000 1.031 323 E CA 0.146 56.566 56.400 0.033 0.000 0.868 323 E CB 1.293 31.009 29.700 0.028 0.000 1.094 323 E HN 0.707 nan 8.360 nan 0.000 0.401 324 T N -1.117 113.463 114.554 0.043 0.000 3.057 324 T HA 0.201 4.553 4.350 0.004 0.000 0.254 324 T C 1.418 176.144 174.700 0.044 0.000 1.094 324 T CA 0.356 62.484 62.100 0.047 0.000 1.088 324 T CB 0.191 69.093 68.868 0.057 0.000 0.934 324 T HN 0.761 nan 8.240 nan 0.000 0.497 325 G N 0.500 109.324 108.800 0.040 0.000 2.268 325 G HA2 -0.273 3.690 3.960 0.004 0.000 0.240 325 G HA3 -0.273 3.690 3.960 0.004 0.000 0.240 325 G C 0.375 175.299 174.900 0.040 0.000 1.010 325 G CA -0.141 44.984 45.100 0.041 0.000 0.618 325 G HN 0.744 nan 8.290 nan 0.000 0.516 326 C N 1.608 120.931 119.300 0.039 0.000 2.500 326 C HA 0.829 5.292 4.460 0.004 0.000 0.367 326 C C 1.127 176.132 174.990 0.026 0.000 1.283 326 C CA 0.676 59.715 59.018 0.034 0.000 2.456 326 C CB 0.838 28.598 27.740 0.032 0.000 2.457 326 C HN 1.064 nan 8.230 nan 0.000 0.632 327 T N -1.389 113.178 114.554 0.021 0.000 2.696 327 T HA 0.386 4.739 4.350 0.004 0.000 0.291 327 T C 0.236 174.911 174.700 -0.041 0.000 1.095 327 T CA -0.480 61.620 62.100 -0.000 0.000 1.026 327 T CB 0.960 69.845 68.868 0.028 0.000 1.390 327 T HN 0.480 nan 8.240 nan 0.000 0.513 328 E N -0.527 119.596 120.200 -0.129 0.000 2.338 328 E HA 0.055 4.407 4.350 0.004 0.000 0.197 328 E C 1.325 177.785 176.600 -0.234 0.000 1.007 328 E CA 1.165 57.434 56.400 -0.218 0.000 0.849 328 E CB -0.284 29.216 29.700 -0.334 0.000 0.774 328 E HN 0.762 nan 8.360 nan 0.000 0.506 329 H N -1.386 117.687 119.070 0.006 0.000 2.639 329 H HA 0.392 4.951 4.556 0.004 0.000 0.267 329 H C -0.010 175.321 175.328 0.005 0.000 0.958 329 H CA -0.058 55.993 56.048 0.005 0.000 1.221 329 H CB 1.250 31.016 29.762 0.006 0.000 1.446 329 H HN -0.008 nan 8.280 nan 0.000 0.512 330 I N 0.537 121.171 120.570 0.107 0.000 2.610 330 I HA 0.216 4.388 4.170 0.004 0.000 0.289 330 I C -1.374 174.769 176.117 0.043 0.000 1.163 330 I CA -0.882 60.460 61.300 0.069 0.000 1.044 330 I CB 1.428 39.469 38.000 0.070 0.000 1.251 330 I HN 0.112 nan 8.210 nan 0.000 0.424 331 C N 8.183 127.502 119.300 0.032 0.000 2.307 331 C HA 0.515 4.977 4.460 0.004 0.000 0.340 331 C C 0.870 175.881 174.990 0.035 0.000 1.275 331 C CA -0.570 58.465 59.018 0.027 0.000 1.811 331 C CB 0.534 28.282 27.740 0.013 0.000 2.372 331 C HN 0.806 nan 8.230 nan 0.000 0.531 332 M N 5.110 124.736 119.600 0.043 0.000 2.560 332 M HA 0.195 4.677 4.480 0.004 0.000 0.297 332 M C 1.758 178.099 176.300 0.067 0.000 1.201 332 M CA 0.115 55.446 55.300 0.053 0.000 0.973 332 M CB -0.606 32.026 32.600 0.053 0.000 1.401 332 M HN 1.000 nan 8.290 nan 0.000 0.497 333 G N 1.406 110.244 108.800 0.063 0.000 2.479 333 G HA2 -0.188 3.774 3.960 0.004 0.000 0.220 333 G HA3 -0.188 3.774 3.960 0.004 0.000 0.220 333 G C 1.353 176.328 174.900 0.126 0.000 1.115 333 G CA 1.402 46.553 45.100 0.085 0.000 0.757 333 G HN 0.587 nan 8.290 nan 0.000 0.560 334 S N -0.474 115.293 115.700 0.112 0.000 2.568 334 S HA 0.411 4.883 4.470 0.004 0.000 0.232 334 S C 0.480 175.164 174.600 0.141 0.000 0.975 334 S CA -0.675 57.611 58.200 0.142 0.000 0.949 334 S CB 0.196 63.458 63.200 0.103 0.000 0.829 334 S HN 0.021 nan 8.310 nan 0.000 0.479 335 I N 2.710 123.355 120.570 0.126 0.000 2.395 335 I HA 0.241 4.413 4.170 0.004 0.000 0.289 335 I C 1.450 177.663 176.117 0.160 0.000 1.023 335 I CA -0.287 61.082 61.300 0.115 0.000 1.350 335 I CB 0.716 38.766 38.000 0.083 0.000 1.409 335 I HN 0.232 nan 8.210 nan 0.000 0.507 336 M N 6.280 125.980 119.600 0.166 0.000 2.200 336 M HA 0.048 4.531 4.480 0.004 0.000 0.265 336 M C 0.587 176.994 176.300 0.179 0.000 1.066 336 M CA 1.459 56.897 55.300 0.231 0.000 1.127 336 M CB -0.371 32.357 32.600 0.213 0.000 1.379 336 M HN 0.395 nan 8.290 nan 0.000 0.420 337 L N 1.044 122.328 121.223 0.102 0.000 2.454 337 L HA 0.429 4.771 4.340 0.004 0.000 0.258 337 L C -2.339 174.581 176.870 0.083 0.000 1.025 337 L CA -1.375 53.528 54.840 0.105 0.000 0.901 337 L CB 0.564 42.632 42.059 0.015 0.000 1.210 337 L HN 0.007 nan 8.230 nan 0.000 0.457 349 R N 3.036 123.538 120.500 0.004 0.000 2.539 349 R HA 0.557 4.899 4.340 0.004 0.000 0.275 349 R C -0.004 176.311 176.300 0.024 0.000 1.077 349 R CA -0.014 56.094 56.100 0.014 0.000 1.097 349 R CB 1.141 31.450 30.300 0.015 0.000 1.018 349 R HN 0.833 nan 8.270 nan 0.000 0.483 350 T N 2.365 116.936 114.554 0.029 0.000 2.913 350 T HA 0.099 4.452 4.350 0.004 0.000 0.287 350 T C 1.272 176.002 174.700 0.049 0.000 1.008 350 T CA -0.642 61.478 62.100 0.034 0.000 1.067 350 T CB 1.244 70.129 68.868 0.028 0.000 0.996 350 T HN 0.450 nan 8.240 nan 0.000 0.513 351 K N 1.034 121.465 120.400 0.051 0.000 2.077 351 K HA -0.256 4.066 4.320 0.004 0.000 0.213 351 K C 1.922 178.570 176.600 0.080 0.000 1.051 351 K CA 2.193 58.520 56.287 0.066 0.000 0.929 351 K CB -0.181 32.344 32.500 0.042 0.000 0.715 351 K HN 0.682 nan 8.250 nan 0.000 0.451 352 D N 0.537 120.971 120.400 0.057 0.000 2.123 352 D HA -0.187 4.455 4.640 0.004 0.000 0.196 352 D C 1.829 178.172 176.300 0.072 0.000 0.992 352 D CA 1.552 55.587 54.000 0.058 0.000 0.833 352 D CB 0.136 40.958 40.800 0.037 0.000 0.954 352 D HN 0.266 nan 8.370 nan 0.000 0.455 353 Q N -0.855 118.981 119.800 0.060 0.000 2.187 353 Q HA -0.017 4.326 4.340 0.004 0.000 0.199 353 Q C 2.029 178.069 176.000 0.066 0.000 0.957 353 Q CA 0.454 56.289 55.803 0.054 0.000 0.857 353 Q CB 0.037 28.799 28.738 0.039 0.000 0.929 353 Q HN 0.298 nan 8.270 nan 0.000 0.453 354 L N -0.152 121.124 121.223 0.088 0.000 2.044 354 L HA -0.062 4.280 4.340 0.004 0.000 0.205 354 L C 1.974 178.907 176.870 0.105 0.000 1.075 354 L CA 1.471 56.375 54.840 0.107 0.000 0.747 354 L CB -0.538 41.602 42.059 0.136 0.000 0.903 354 L HN 0.110 nan 8.230 nan 0.000 0.435 355 F N 1.453 121.405 119.950 0.003 0.000 2.126 355 F HA -0.117 4.413 4.527 0.004 0.000 0.299 355 F C -0.562 175.229 175.800 -0.015 0.000 1.096 355 F CA 1.637 59.617 58.000 -0.033 0.000 1.255 355 F CB -1.469 37.502 39.000 -0.047 0.000 0.997 355 F HN 0.178 nan 8.300 nan 0.000 0.479 356 P HA -0.179 nan 4.420 nan 0.000 0.216 356 P C 2.199 179.435 177.300 -0.108 0.000 1.153 356 P CA 1.630 64.687 63.100 -0.073 0.000 0.848 356 P CB -0.224 31.490 31.700 0.023 0.000 0.787 357 L N -0.631 120.563 121.223 -0.049 0.000 2.042 357 L HA -0.184 4.158 4.340 0.004 0.000 0.210 357 L C 2.666 179.531 176.870 -0.008 0.000 1.076 357 L CA 1.837 56.673 54.840 -0.006 0.000 0.749 357 L CB -1.195 40.882 42.059 0.029 0.000 0.893 357 L HN -0.038 nan 8.230 nan 0.000 0.432 358 A N -0.104 122.644 122.820 -0.120 0.000 1.898 358 A HA -0.227 4.095 4.320 0.004 0.000 0.216 358 A C 2.386 179.832 177.584 -0.230 0.000 1.181 358 A CA 1.759 53.702 52.037 -0.157 0.000 0.620 358 A CB -0.382 18.309 19.000 -0.514 0.000 0.819 358 A HN 0.321 nan 8.150 nan 0.000 0.442 359 K N -0.027 120.065 120.400 -0.512 0.000 2.057 359 K HA -0.216 4.107 4.320 0.004 0.000 0.207 359 K C 2.080 178.613 176.600 -0.112 0.000 1.049 359 K CA 1.713 57.747 56.287 -0.423 0.000 0.931 359 K CB -0.201 31.973 32.500 -0.544 0.000 0.714 359 K HN 0.620 nan 8.250 nan 0.000 0.440 360 E N -0.276 119.892 120.200 -0.053 0.000 2.058 360 E HA -0.237 4.116 4.350 0.004 0.000 0.194 360 E C 1.902 178.558 176.600 0.094 0.000 0.997 360 E CA 1.326 57.747 56.400 0.035 0.000 0.801 360 E CB -0.254 29.471 29.700 0.042 0.000 0.746 360 E HN 0.386 nan 8.360 nan 0.000 0.450 361 F N 1.365 121.319 119.950 0.006 0.000 2.102 361 F HA -0.134 4.396 4.527 0.004 0.000 0.298 361 F C 1.946 177.791 175.800 0.076 0.000 1.105 361 F CA 1.413 59.448 58.000 0.058 0.000 1.239 361 F CB -0.291 38.755 39.000 0.078 0.000 0.991 361 F HN 0.002 nan 8.300 nan 0.000 0.474 362 L N -0.046 121.116 121.223 -0.102 0.000 2.083 362 L HA -0.209 4.133 4.340 0.004 0.000 0.209 362 L C 2.133 178.968 176.870 -0.058 0.000 1.083 362 L CA 1.353 56.140 54.840 -0.088 0.000 0.752 362 L CB -0.870 41.248 42.059 0.099 0.000 0.899 362 L HN 0.094 nan 8.230 nan 0.000 0.433 363 D N -0.173 120.233 120.400 0.010 0.000 2.117 363 D HA -0.188 4.455 4.640 0.004 0.000 0.197 363 D C 2.322 178.637 176.300 0.026 0.000 0.987 363 D CA 1.122 55.181 54.000 0.099 0.000 0.829 363 D CB -0.098 40.862 40.800 0.265 0.000 0.961 363 D HN 0.378 nan 8.370 nan 0.000 0.460 364 Q N -0.807 118.944 119.800 -0.082 0.000 2.050 364 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 364 Q C 2.045 177.827 176.000 -0.363 0.000 0.980 364 Q CA 1.072 56.793 55.803 -0.137 0.000 0.840 364 Q CB -0.245 28.458 28.738 -0.057 0.000 0.898 364 Q HN 0.382 nan 8.270 nan 0.000 0.424 365 Y N -0.030 119.784 120.300 -0.809 0.000 2.114 365 Y HA -0.305 4.247 4.550 0.004 0.000 0.284 365 Y C 1.709 177.129 175.900 -0.800 0.000 1.143 365 Y CA 1.638 58.993 58.100 -1.242 0.000 1.135 365 Y CB -0.446 37.219 38.460 -1.324 0.000 0.980 365 Y HN 0.089 nan 8.280 nan 0.000 0.499 366 Y N -0.241 119.644 120.300 -0.693 0.000 2.293 366 Y HA -0.189 4.364 4.550 0.004 0.000 0.291 366 Y C 2.785 178.438 175.900 -0.411 0.000 1.137 366 Y CA 1.649 59.346 58.100 -0.671 0.000 1.202 366 Y CB -0.525 37.404 38.460 -0.884 0.000 0.990 366 Y HN 0.095 nan 8.280 nan 0.000 0.537 367 S N -0.509 115.127 115.700 -0.107 0.000 2.370 367 S HA -0.243 4.229 4.470 0.004 0.000 0.226 367 S C 2.291 176.796 174.600 -0.158 0.000 1.033 367 S CA 1.539 59.710 58.200 -0.048 0.000 1.011 367 S CB -0.664 62.506 63.200 -0.051 0.000 0.852 367 S HN 0.654 nan 8.310 nan 0.000 0.457 368 S N 2.520 118.056 115.700 -0.274 0.000 2.382 368 S HA -0.070 4.402 4.470 0.004 0.000 0.228 368 S C 1.735 176.187 174.600 -0.246 0.000 1.027 368 S CA 1.161 59.237 58.200 -0.206 0.000 0.991 368 S CB -0.861 62.246 63.200 -0.156 0.000 0.823 368 S HN 0.728 nan 8.310 nan 0.000 0.469 369 I N -2.490 117.813 120.570 -0.445 0.000 3.735 369 I HA 0.319 4.492 4.170 0.004 0.000 0.310 369 I C -0.290 175.708 176.117 -0.198 0.000 1.270 369 I CA -0.313 60.768 61.300 -0.365 0.000 1.207 369 I CB -0.319 37.329 38.000 -0.586 0.000 1.013 369 I HN -0.099 nan 8.210 nan 0.000 0.452 370 K N 1.929 122.247 120.400 -0.137 0.000 3.096 370 K HA -0.159 4.164 4.320 0.004 0.000 0.266 370 K C -0.085 176.510 176.600 -0.009 0.000 1.043 370 K CA 0.492 56.749 56.287 -0.050 0.000 0.758 370 K CB -1.667 30.810 32.500 -0.038 0.000 1.260 370 K HN 0.570 nan 8.250 nan 0.000 0.481 371 R N -0.250 120.256 120.500 0.010 0.000 2.659 371 R HA 0.196 4.538 4.340 0.004 0.000 0.418 371 R C 0.099 176.493 176.300 0.158 0.000 1.076 371 R CA -0.500 55.661 56.100 0.101 0.000 1.093 371 R CB -0.086 30.308 30.300 0.157 0.000 1.400 371 R HN 0.190 nan 8.270 nan 0.000 0.583 372 F N 1.323 121.276 119.950 0.006 0.000 2.578 372 F HA 0.234 4.763 4.527 0.004 0.000 0.381 372 F C 1.441 177.335 175.800 0.157 0.000 1.069 372 F CA 1.769 59.808 58.000 0.064 0.000 1.231 372 F CB 0.681 39.684 39.000 0.006 0.000 1.086 372 F HN 0.557 nan 8.300 nan 0.000 0.564 373 G N 3.153 111.907 108.800 -0.077 0.000 2.179 373 G HA2 -0.301 3.662 3.960 0.004 0.000 0.260 373 G HA3 -0.301 3.662 3.960 0.004 0.000 0.260 373 G C 0.286 175.130 174.900 -0.092 0.000 0.977 373 G CA 0.288 45.283 45.100 -0.175 0.000 0.641 373 G HN 1.153 nan 8.290 nan 0.000 0.533 374 S N -0.429 115.254 115.700 -0.028 0.000 2.589 374 S HA 0.442 4.914 4.470 0.004 0.000 0.265 374 S C 1.463 176.011 174.600 -0.088 0.000 1.342 374 S CA 0.639 58.824 58.200 -0.026 0.000 1.005 374 S CB 1.680 64.897 63.200 0.028 0.000 0.909 374 S HN 0.545 nan 8.310 nan 0.000 0.555 375 K N 0.929 121.294 120.400 -0.059 0.000 2.044 375 K HA -0.193 4.130 4.320 0.004 0.000 0.210 375 K C 2.253 178.804 176.600 -0.081 0.000 1.049 375 K CA 1.523 57.767 56.287 -0.070 0.000 0.927 375 K CB -0.981 31.496 32.500 -0.038 0.000 0.713 375 K HN 0.778 nan 8.250 nan 0.000 0.443 376 A N 0.726 123.524 122.820 -0.037 0.000 1.908 376 A HA -0.254 4.068 4.320 0.004 0.000 0.218 376 A C 2.088 179.549 177.584 -0.205 0.000 1.181 376 A CA 1.930 53.962 52.037 -0.008 0.000 0.627 376 A CB -1.016 18.072 19.000 0.146 0.000 0.818 376 A HN 0.679 nan 8.150 nan 0.000 0.445 377 H N -1.430 117.271 119.070 -0.616 0.000 2.293 377 H HA -0.125 4.434 4.556 0.004 0.000 0.300 377 H C 2.060 177.019 175.328 -0.615 0.000 1.082 377 H CA 1.531 56.875 56.048 -1.174 0.000 1.308 377 H CB -0.071 29.107 29.762 -0.973 0.000 1.375 377 H HN 0.330 nan 8.280 nan 0.000 0.495 378 M N 0.884 120.231 119.600 -0.423 0.000 2.117 378 M HA -0.146 4.336 4.480 0.004 0.000 0.262 378 M C 1.665 177.842 176.300 -0.205 0.000 1.065 378 M CA 1.124 56.206 55.300 -0.363 0.000 1.114 378 M CB -0.791 31.642 32.600 -0.279 0.000 1.361 378 M HN 0.332 nan 8.290 nan 0.000 0.408 379 D N -0.234 120.077 120.400 -0.147 0.000 2.117 379 D HA -0.148 4.495 4.640 0.004 0.000 0.197 379 D C 2.120 178.392 176.300 -0.046 0.000 0.987 379 D CA 1.077 55.032 54.000 -0.075 0.000 0.829 379 D CB -0.242 40.534 40.800 -0.041 0.000 0.961 379 D HN 0.140 nan 8.370 nan 0.000 0.460 380 R N 0.698 121.167 120.500 -0.053 0.000 2.073 380 R HA -0.010 4.333 4.340 0.004 0.000 0.234 380 R C 2.319 178.631 176.300 0.019 0.000 1.134 380 R CA 0.931 57.043 56.100 0.021 0.000 0.952 380 R CB -0.823 29.536 30.300 0.098 0.000 0.850 380 R HN 0.183 nan 8.270 nan 0.000 0.433 381 L N 0.175 121.381 121.223 -0.029 0.000 2.012 381 L HA -0.181 4.162 4.340 0.004 0.000 0.210 381 L C 2.451 179.385 176.870 0.107 0.000 1.073 381 L CA 1.868 56.731 54.840 0.039 0.000 0.748 381 L CB -0.578 41.465 42.059 -0.026 0.000 0.891 381 L HN 0.268 nan 8.230 nan 0.000 0.431 382 E N 0.603 120.807 120.200 0.007 0.000 2.058 382 E HA -0.290 4.062 4.350 0.004 0.000 0.194 382 E C 2.014 178.610 176.600 -0.006 0.000 0.997 382 E CA 1.713 58.100 56.400 -0.023 0.000 0.801 382 E CB -0.093 29.576 29.700 -0.052 0.000 0.746 382 E HN 0.407 nan 8.360 nan 0.000 0.450 383 E N -0.571 119.636 120.200 0.013 0.000 2.085 383 E HA -0.179 4.173 4.350 0.004 0.000 0.194 383 E C 1.982 178.611 176.600 0.048 0.000 0.994 383 E CA 1.586 58.005 56.400 0.030 0.000 0.801 383 E CB 0.024 29.752 29.700 0.046 0.000 0.743 383 E HN 0.225 nan 8.360 nan 0.000 0.453 384 V N 1.788 121.737 119.914 0.058 0.000 2.379 384 V HA -0.248 3.875 4.120 0.004 0.000 0.245 384 V C 2.406 178.545 176.094 0.076 0.000 1.044 384 V CA 1.934 64.246 62.300 0.020 0.000 1.036 384 V CB -0.833 30.895 31.823 -0.157 0.000 0.664 384 V HN 0.445 nan 8.190 nan 0.000 0.453 385 N N 0.470 119.253 118.700 0.138 0.000 2.043 385 N HA -0.254 4.488 4.740 0.004 0.000 0.193 385 N C 1.918 177.358 175.510 -0.118 0.000 1.037 385 N CA 1.725 54.695 53.050 -0.133 0.000 0.851 385 N CB -0.041 38.150 38.487 -0.493 0.000 1.027 385 N HN 0.490 nan 8.380 nan 0.000 0.422 386 K N 0.614 120.971 120.400 -0.071 0.000 2.057 386 K HA -0.168 4.155 4.320 0.004 0.000 0.207 386 K C 2.039 178.638 176.600 -0.002 0.000 1.049 386 K CA 1.215 57.475 56.287 -0.045 0.000 0.931 386 K CB -0.146 32.336 32.500 -0.030 0.000 0.714 386 K HN 0.347 nan 8.250 nan 0.000 0.440 387 E N 1.077 121.299 120.200 0.036 0.000 2.072 387 E HA -0.163 4.190 4.350 0.004 0.000 0.191 387 E C 1.976 178.628 176.600 0.087 0.000 0.985 387 E CA 0.893 57.338 56.400 0.074 0.000 0.801 387 E CB 0.034 29.810 29.700 0.127 0.000 0.750 387 E HN 0.227 nan 8.360 nan 0.000 0.452 388 I N 1.219 121.846 120.570 0.096 0.000 2.179 388 I HA -0.286 3.887 4.170 0.004 0.000 0.242 388 I C 2.466 178.612 176.117 0.049 0.000 1.088 388 I CA 1.686 63.050 61.300 0.107 0.000 1.357 388 I CB -0.377 37.709 38.000 0.143 0.000 1.051 388 I HN 0.216 nan 8.210 nan 0.000 0.409 389 E N 0.971 121.173 120.200 0.002 0.000 2.153 389 E HA -0.207 4.146 4.350 0.004 0.000 0.194 389 E C 1.963 178.562 176.600 -0.003 0.000 0.988 389 E CA 1.739 58.128 56.400 -0.018 0.000 0.811 389 E CB -0.442 29.222 29.700 -0.060 0.000 0.746 389 E HN 0.485 nan 8.360 nan 0.000 0.466 390 S N -0.802 114.902 115.700 0.005 0.000 2.492 390 S HA 0.012 4.484 4.470 0.004 0.000 0.218 390 S C 1.847 176.458 174.600 0.018 0.000 1.016 390 S CA 0.554 58.758 58.200 0.008 0.000 0.916 390 S CB -0.175 63.029 63.200 0.005 0.000 0.791 390 S HN 0.446 nan 8.310 nan 0.000 0.513 391 T N -3.238 111.335 114.554 0.031 0.000 3.004 391 T HA 0.365 4.717 4.350 0.004 0.000 0.266 391 T C 0.746 175.468 174.700 0.036 0.000 0.986 391 T CA 0.599 62.719 62.100 0.033 0.000 0.902 391 T CB -0.171 68.722 68.868 0.040 0.000 1.118 391 T HN 0.257 nan 8.240 nan 0.000 0.522 392 S N -0.206 115.521 115.700 0.045 0.000 2.981 392 S HA -0.153 4.320 4.470 0.004 0.000 0.274 392 S C 0.289 174.933 174.600 0.074 0.000 1.297 392 S CA 1.511 59.742 58.200 0.052 0.000 1.266 392 S CB -1.823 61.397 63.200 0.033 0.000 1.542 392 S HN 0.987 nan 8.310 nan 0.000 0.674 393 T N -1.107 113.505 114.554 0.098 0.000 2.645 393 T HA 0.708 5.061 4.350 0.004 0.000 0.300 393 T C -1.929 172.917 174.700 0.243 0.000 1.210 393 T CA -0.056 62.120 62.100 0.126 0.000 1.034 393 T CB 1.479 70.355 68.868 0.013 0.000 1.537 393 T HN 0.569 nan 8.240 nan 0.000 0.492 394 Y N -0.624 119.681 120.300 0.009 0.000 2.670 394 Y HA 0.793 5.345 4.550 0.004 0.000 0.334 394 Y C -1.400 174.509 175.900 0.016 0.000 1.185 394 Y CA -1.277 56.839 58.100 0.027 0.000 1.053 394 Y CB 1.033 39.528 38.460 0.058 0.000 1.298 394 Y HN 0.297 nan 8.280 nan 0.000 0.459 395 Q N 2.501 122.321 119.800 0.033 0.000 2.293 395 Q HA 0.453 4.795 4.340 0.004 0.000 0.261 395 Q C -0.789 175.231 176.000 0.033 0.000 0.960 395 Q CA -0.724 55.051 55.803 -0.047 0.000 0.882 395 Q CB 2.598 31.349 28.738 0.021 0.000 1.275 395 Q HN 0.785 nan 8.270 nan 0.000 0.445 396 L N 2.380 123.578 121.223 -0.042 0.000 2.426 396 L HA 0.157 4.500 4.340 0.004 0.000 0.271 396 L C 0.823 177.718 176.870 0.042 0.000 1.169 396 L CA -0.316 54.551 54.840 0.045 0.000 0.836 396 L CB 0.276 42.338 42.059 0.005 0.000 1.112 396 L HN 0.207 nan 8.230 nan 0.000 0.465 397 K N 1.717 122.142 120.400 0.043 0.000 2.219 397 K HA 0.035 4.358 4.320 0.004 0.000 0.258 397 K C 0.529 177.112 176.600 -0.027 0.000 1.008 397 K CA -0.307 55.985 56.287 0.007 0.000 0.928 397 K CB 0.603 33.100 32.500 -0.005 0.000 0.983 397 K HN 0.440 nan 8.250 nan 0.000 0.484 398 D N 0.660 121.048 120.400 -0.021 0.000 2.123 398 D HA -0.158 4.485 4.640 0.004 0.000 0.196 398 D C 1.666 177.947 176.300 -0.032 0.000 0.992 398 D CA 2.064 56.045 54.000 -0.031 0.000 0.833 398 D CB -0.373 40.416 40.800 -0.018 0.000 0.954 398 D HN 0.733 nan 8.370 nan 0.000 0.455 399 T N -0.659 113.877 114.554 -0.029 0.000 2.720 399 T HA -0.176 4.176 4.350 0.004 0.000 0.268 399 T C 1.803 176.460 174.700 -0.072 0.000 1.037 399 T CA 1.281 63.377 62.100 -0.006 0.000 1.144 399 T CB -0.452 68.436 68.868 0.033 0.000 0.864 399 T HN 0.235 nan 8.240 nan 0.000 0.444 400 E N 0.835 120.874 120.200 -0.268 0.000 2.110 400 E HA -0.003 4.350 4.350 0.004 0.000 0.193 400 E C 2.108 178.767 176.600 0.098 0.000 0.988 400 E CA 0.942 57.182 56.400 -0.267 0.000 0.804 400 E CB -0.297 29.291 29.700 -0.187 0.000 0.745 400 E HN 0.341 nan 8.360 nan 0.000 0.458 401 L N 1.001 122.220 121.223 -0.007 0.000 2.056 401 L HA -0.141 4.202 4.340 0.004 0.000 0.207 401 L C 2.043 178.890 176.870 -0.039 0.000 1.078 401 L CA 1.414 56.206 54.840 -0.080 0.000 0.749 401 L CB -0.135 41.826 42.059 -0.162 0.000 0.901 401 L HN 0.102 nan 8.230 nan 0.000 0.433 402 I N -1.594 118.982 120.570 0.011 0.000 2.127 402 I HA -0.367 3.806 4.170 0.004 0.000 0.241 402 I C 2.411 178.626 176.117 0.163 0.000 1.075 402 I CA 1.934 63.262 61.300 0.047 0.000 1.334 402 I CB -0.619 37.408 38.000 0.045 0.000 1.040 402 I HN 0.344 nan 8.210 nan 0.000 0.405 403 Y N 1.790 122.183 120.300 0.154 0.000 2.114 403 Y HA -0.261 4.291 4.550 0.004 0.000 0.282 403 Y C 2.410 178.521 175.900 0.351 0.000 1.165 403 Y CA 1.871 60.151 58.100 0.300 0.000 1.148 403 Y CB -0.823 37.828 38.460 0.318 0.000 0.972 403 Y HN 0.101 nan 8.280 nan 0.000 0.504 404 G N -0.350 108.657 108.800 0.345 0.000 2.418 404 G HA2 -0.243 3.720 3.960 0.004 0.000 0.217 404 G HA3 -0.243 3.720 3.960 0.004 0.000 0.217 404 G C 1.791 176.664 174.900 -0.045 0.000 1.158 404 G CA 0.977 46.177 45.100 0.166 0.000 0.771 404 G HN 0.636 nan 8.290 nan 0.000 0.545 405 A N 0.768 123.550 122.820 -0.063 0.000 1.902 405 A HA 0.018 4.341 4.320 0.004 0.000 0.217 405 A C 2.300 179.902 177.584 0.031 0.000 1.181 405 A CA 1.956 53.939 52.037 -0.091 0.000 0.623 405 A CB -0.352 18.605 19.000 -0.073 0.000 0.818 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.296 119.172 120.400 0.113 0.000 2.057 406 K HA -0.176 4.147 4.320 0.004 0.000 0.207 406 K C 1.967 178.605 176.600 0.063 0.000 1.049 406 K CA 1.803 58.229 56.287 0.231 0.000 0.931 406 K CB -0.333 32.333 32.500 0.278 0.000 0.714 406 K HN 0.647 nan 8.250 nan 0.000 0.440 407 H N 0.024 119.001 119.070 -0.155 0.000 2.387 407 H HA -0.031 4.527 4.556 0.004 0.000 0.299 407 H C 1.929 177.106 175.328 -0.252 0.000 1.090 407 H CA 1.366 57.215 56.048 -0.331 0.000 1.332 407 H CB -0.222 29.256 29.762 -0.472 0.000 1.386 407 H HN 0.272 nan 8.280 nan 0.000 0.516 408 A N 0.521 123.227 122.820 -0.191 0.000 1.908 408 A HA -0.228 4.095 4.320 0.004 0.000 0.218 408 A C 2.091 179.610 177.584 -0.108 0.000 1.181 408 A CA 1.644 53.437 52.037 -0.406 0.000 0.627 408 A CB -1.042 17.305 19.000 -1.088 0.000 0.818 408 A HN 0.617 nan 8.150 nan 0.000 0.445 409 W N 0.770 122.010 121.300 -0.100 0.000 2.379 409 W HA -0.102 4.560 4.660 0.004 0.000 0.307 409 W C 2.357 178.818 176.519 -0.096 0.000 1.200 409 W CA 1.462 58.822 57.345 0.024 0.000 1.297 409 W CB -0.685 28.806 29.460 0.052 0.000 1.140 409 W HN 0.366 nan 8.180 nan 0.000 0.507 410 R N 0.308 120.683 120.500 -0.208 0.000 2.127 410 R HA -0.179 4.164 4.340 0.004 0.000 0.238 410 R C 1.384 177.482 176.300 -0.337 0.000 1.134 410 R CA 1.736 57.468 56.100 -0.613 0.000 0.975 410 R CB -0.488 28.977 30.300 -1.392 0.000 0.865 410 R HN 0.091 nan 8.270 nan 0.000 0.447 411 N N 0.108 118.683 118.700 -0.208 0.000 2.398 411 N HA 0.032 4.775 4.740 0.004 0.000 0.188 411 N C -0.508 174.955 175.510 -0.078 0.000 1.122 411 N CA 0.494 53.459 53.050 -0.142 0.000 0.866 411 N CB 0.752 39.165 38.487 -0.122 0.000 0.970 411 N HN 0.137 nan 8.380 nan 0.000 0.462 412 A N 1.045 123.869 122.820 0.007 0.000 2.544 412 A HA 0.192 4.514 4.320 0.004 0.000 0.301 412 A C 1.456 179.034 177.584 -0.011 0.000 1.368 412 A CA -0.263 51.793 52.037 0.032 0.000 1.045 412 A CB -0.185 18.908 19.000 0.155 0.000 1.129 412 A HN 0.259 nan 8.150 nan 0.000 0.540 413 S N 2.787 118.438 115.700 -0.082 0.000 2.440 413 S HA -0.199 4.273 4.470 0.004 0.000 0.238 413 S C 1.488 176.040 174.600 -0.081 0.000 1.010 413 S CA 1.341 59.490 58.200 -0.085 0.000 0.972 413 S CB -0.255 62.863 63.200 -0.137 0.000 0.774 413 S HN 0.756 nan 8.310 nan 0.000 0.501 414 R N -0.409 120.007 120.500 -0.141 0.000 2.310 414 R HA 0.254 4.596 4.340 0.004 0.000 0.202 414 R C 0.172 176.480 176.300 0.014 0.000 0.933 414 R CA 0.087 56.115 56.100 -0.120 0.000 1.054 414 R CB -0.207 29.790 30.300 -0.504 0.000 0.985 414 R HN 0.427 nan 8.270 nan 0.000 0.489 415 C N 0.694 119.994 119.300 -0.000 0.000 2.246 415 C HA 0.217 4.680 4.460 0.004 0.000 0.329 415 C C 1.906 176.870 174.990 -0.044 0.000 1.221 415 C CA -0.697 58.354 59.018 0.055 0.000 1.697 415 C CB 0.351 28.206 27.740 0.191 0.000 2.312 415 C HN 0.283 nan 8.230 nan 0.000 0.509 416 V N 6.057 125.898 119.914 -0.122 0.000 3.217 416 V HA 0.146 4.269 4.120 0.004 0.000 0.264 416 V C 1.887 178.026 176.094 0.075 0.000 1.135 416 V CA 2.353 64.491 62.300 -0.270 0.000 1.142 416 V CB -0.195 31.502 31.823 -0.211 0.000 0.754 416 V HN 1.065 nan 8.190 nan 0.000 0.484 417 G N -0.709 108.167 108.800 0.125 0.000 3.233 417 G HA2 -0.006 3.957 3.960 0.004 0.000 0.227 417 G HA3 -0.006 3.957 3.960 0.004 0.000 0.227 417 G C 1.337 176.301 174.900 0.106 0.000 1.175 417 G CA -0.254 44.936 45.100 0.150 0.000 0.781 417 G HN 0.464 nan 8.290 nan 0.000 0.542 418 R N -0.183 120.326 120.500 0.014 0.000 2.328 418 R HA 0.141 4.484 4.340 0.004 0.000 0.207 418 R C 2.040 177.856 176.300 -0.807 0.000 1.056 418 R CA 0.083 55.913 56.100 -0.451 0.000 1.016 418 R CB -0.210 29.929 30.300 -0.268 0.000 0.872 418 R HN 0.415 nan 8.270 nan 0.000 0.471 419 I N 1.094 121.288 120.570 -0.626 0.000 2.399 419 I HA -0.294 3.879 4.170 0.004 0.000 0.254 419 I C 1.403 177.330 176.117 -0.317 0.000 1.146 419 I CA 1.388 62.423 61.300 -0.442 0.000 1.412 419 I CB 0.143 38.094 38.000 -0.082 0.000 1.076 419 I HN 0.224 nan 8.210 nan 0.000 0.432 420 Q N 0.406 119.981 119.800 -0.375 0.000 2.403 420 Q HA -0.112 4.230 4.340 0.004 0.000 0.203 420 Q C 1.640 177.150 176.000 -0.818 0.000 0.932 420 Q CA 0.516 56.096 55.803 -0.371 0.000 0.945 420 Q CB -0.172 28.528 28.738 -0.064 0.000 1.045 420 Q HN 0.789 nan 8.270 nan 0.000 0.511 421 W N 0.988 121.573 121.300 -1.192 0.000 2.342 421 W HA -0.177 4.486 4.660 0.004 0.000 0.297 421 W C 1.394 177.566 176.519 -0.579 0.000 1.213 421 W CA 1.453 57.926 57.345 -1.454 0.000 1.251 421 W CB -1.266 27.523 29.460 -1.117 0.000 1.136 421 W HN 0.152 nan 8.180 nan 0.000 0.526 422 S N 0.906 115.661 115.700 -1.574 0.000 2.515 422 S HA -0.042 4.431 4.470 0.004 0.000 0.231 422 S C 0.702 174.993 174.600 -0.515 0.000 0.987 422 S CA 0.551 57.970 58.200 -1.302 0.000 0.936 422 S CB -0.480 61.837 63.200 -1.470 0.000 0.766 422 S HN 0.260 nan 8.310 nan 0.000 0.528 423 K N 1.271 121.477 120.400 -0.324 0.000 2.432 423 K HA 0.503 4.825 4.320 0.004 0.000 0.226 423 K C -1.352 175.321 176.600 0.121 0.000 1.057 423 K CA -0.326 55.915 56.287 -0.078 0.000 1.034 423 K CB 0.995 33.480 32.500 -0.026 0.000 1.561 423 K HN 0.208 nan 8.250 nan 0.000 0.492 424 L N 1.648 122.934 121.223 0.106 0.000 2.409 424 L HA 0.362 4.704 4.340 0.004 0.000 0.272 424 L C -1.261 175.595 176.870 -0.023 0.000 0.980 424 L CA -0.581 54.358 54.840 0.164 0.000 0.826 424 L CB 1.887 44.116 42.059 0.282 0.000 1.268 424 L HN 0.283 nan 8.230 nan 0.000 0.407 425 Q N 3.386 123.113 119.800 -0.122 0.000 2.296 425 Q HA 0.548 4.890 4.340 0.004 0.000 0.257 425 Q C -1.621 174.010 176.000 -0.614 0.000 0.942 425 Q CA -0.200 55.363 55.803 -0.399 0.000 0.939 425 Q CB 1.347 29.764 28.738 -0.535 0.000 1.198 425 Q HN 0.538 nan 8.270 nan 0.000 0.429 426 V N 6.072 125.655 119.914 -0.552 0.000 2.350 426 V HA 0.403 4.526 4.120 0.004 0.000 0.276 426 V C -0.738 175.018 176.094 -0.563 0.000 1.028 426 V CA -0.551 61.480 62.300 -0.447 0.000 0.860 426 V CB 0.388 32.077 31.823 -0.225 0.000 0.990 426 V HN 0.643 nan 8.190 nan 0.000 0.453 427 F N 2.783 122.607 119.950 -0.209 0.000 2.391 427 F HA 0.373 4.902 4.527 0.004 0.000 0.359 427 F C 0.482 176.124 175.800 -0.262 0.000 1.122 427 F CA -1.241 56.635 58.000 -0.207 0.000 1.120 427 F CB 0.985 39.873 39.000 -0.188 0.000 1.142 427 F HN 0.436 nan 8.300 nan 0.000 0.483 428 D N 3.199 123.578 120.400 -0.035 0.000 2.365 428 D HA 0.362 5.004 4.640 0.004 0.000 0.237 428 D C 0.184 176.318 176.300 -0.277 0.000 1.190 428 D CA 0.003 53.903 54.000 -0.166 0.000 0.867 428 D CB 1.110 41.853 40.800 -0.095 0.000 1.050 428 D HN 0.594 nan 8.370 nan 0.000 0.491 429 A N 4.596 127.060 122.820 -0.594 0.000 2.708 429 A HA 0.163 4.485 4.320 0.004 0.000 0.293 429 A C 1.586 178.874 177.584 -0.493 0.000 1.303 429 A CA -0.383 51.045 52.037 -1.016 0.000 0.949 429 A CB -0.062 17.806 19.000 -1.887 0.000 1.121 429 A HN 0.555 nan 8.150 nan 0.000 0.542 430 R N 0.427 120.766 120.500 -0.268 0.000 2.316 430 R HA -0.066 4.276 4.340 0.004 0.000 0.202 430 R C 0.737 176.989 176.300 -0.081 0.000 1.029 430 R CA 1.112 57.122 56.100 -0.151 0.000 1.018 430 R CB 0.065 30.323 30.300 -0.070 0.000 0.888 430 R HN 0.666 nan 8.270 nan 0.000 0.471 431 D N -0.629 119.758 120.400 -0.022 0.000 2.340 431 D HA -0.067 4.576 4.640 0.004 0.000 0.220 431 D C 0.331 176.717 176.300 0.143 0.000 1.039 431 D CA -0.208 53.834 54.000 0.070 0.000 0.866 431 D CB -0.470 40.393 40.800 0.105 0.000 0.913 431 D HN -0.012 nan 8.370 nan 0.000 0.523 432 C N 1.432 120.815 119.300 0.139 0.000 2.637 432 C HA 0.426 4.889 4.460 0.004 0.000 0.418 432 C C 1.872 177.065 174.990 0.338 0.000 1.319 432 C CA 0.763 59.964 59.018 0.305 0.000 1.949 432 C CB -0.096 27.890 27.740 0.411 0.000 2.639 432 C HN 0.563 nan 8.230 nan 0.000 0.594 433 T N 0.501 115.286 114.554 0.385 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.360 175.247 174.700 0.311 0.000 0.962 433 T CA 0.609 62.947 62.100 0.396 0.000 0.903 433 T CB -0.100 68.914 68.868 0.244 0.000 1.177 433 T HN 0.868 nan 8.240 nan 0.000 0.511 434 T N -1.706 113.014 114.554 0.277 0.000 2.901 434 T HA 0.810 5.162 4.350 0.004 0.000 0.293 434 T C 1.365 176.155 174.700 0.150 0.000 1.084 434 T CA -0.249 61.955 62.100 0.174 0.000 1.008 434 T CB 1.521 70.505 68.868 0.193 0.000 1.170 434 T HN 0.072 nan 8.240 nan 0.000 0.509 435 A N -0.029 122.856 122.820 0.108 0.000 1.969 435 A HA -0.010 4.312 4.320 0.004 0.000 0.218 435 A C 1.969 179.516 177.584 -0.063 0.000 1.169 435 A CA 1.653 53.724 52.037 0.057 0.000 0.635 435 A CB -1.402 17.698 19.000 0.166 0.000 0.810 435 A HN 1.008 nan 8.150 nan 0.000 0.445 436 H N -0.688 118.438 119.070 0.094 0.000 2.353 436 H HA -0.021 4.538 4.556 0.004 0.000 0.300 436 H C 2.377 177.709 175.328 0.007 0.000 1.090 436 H CA 1.632 57.684 56.048 0.008 0.000 1.327 436 H CB -0.230 29.641 29.762 0.182 0.000 1.383 436 H HN 0.483 nan 8.280 nan 0.000 0.508 437 G N 0.091 109.017 108.800 0.210 0.000 2.421 437 G HA2 -0.278 3.684 3.960 0.004 0.000 0.216 437 G HA3 -0.278 3.684 3.960 0.004 0.000 0.216 437 G C 1.606 176.687 174.900 0.302 0.000 1.171 437 G CA 1.093 46.334 45.100 0.234 0.000 0.775 437 G HN 0.293 nan 8.290 nan 0.000 0.543 438 M N -0.473 119.249 119.600 0.203 0.000 2.108 438 M HA 0.018 4.501 4.480 0.004 0.000 0.261 438 M C 2.326 178.695 176.300 0.114 0.000 1.066 438 M CA 1.364 56.737 55.300 0.121 0.000 1.107 438 M CB -0.491 31.912 32.600 -0.328 0.000 1.356 438 M HN 0.291 nan 8.290 nan 0.000 0.406 439 F N 1.420 121.170 119.950 -0.333 0.000 2.095 439 F HA -0.321 4.208 4.527 0.004 0.000 0.298 439 F C 2.189 177.891 175.800 -0.163 0.000 1.104 439 F CA 2.010 59.743 58.000 -0.444 0.000 1.232 439 F CB -0.252 38.080 39.000 -1.113 0.000 0.987 439 F HN 0.177 nan 8.300 nan 0.000 0.475 440 N N -0.382 118.171 118.700 -0.245 0.000 2.069 440 N HA -0.264 4.478 4.740 0.004 0.000 0.191 440 N C 1.780 177.147 175.510 -0.238 0.000 1.031 440 N CA 2.074 54.938 53.050 -0.310 0.000 0.852 440 N CB -0.764 37.608 38.487 -0.192 0.000 1.018 440 N HN 0.491 nan 8.380 nan 0.000 0.423 441 Y N 0.193 120.460 120.300 -0.055 0.000 2.224 441 Y HA -0.046 4.506 4.550 0.004 0.000 0.289 441 Y C 2.135 178.008 175.900 -0.044 0.000 1.146 441 Y CA 1.007 59.087 58.100 -0.034 0.000 1.182 441 Y CB -0.044 38.489 38.460 0.121 0.000 0.983 441 Y HN 0.126 nan 8.280 nan 0.000 0.524 442 I N -1.726 118.943 120.570 0.164 0.000 2.353 442 I HA -0.309 3.864 4.170 0.004 0.000 0.248 442 I C 2.227 178.308 176.117 -0.060 0.000 1.119 442 I CA 0.585 61.931 61.300 0.076 0.000 1.417 442 I CB -0.399 37.646 38.000 0.074 0.000 1.078 442 I HN 0.302 nan 8.210 nan 0.000 0.421 443 C N 0.873 120.029 119.300 -0.241 0.000 2.413 443 C HA -0.152 4.311 4.460 0.004 0.000 0.276 443 C C 2.627 177.536 174.990 -0.135 0.000 1.236 443 C CA 0.920 59.784 59.018 -0.257 0.000 1.735 443 C CB -1.395 26.074 27.740 -0.451 0.000 2.031 443 C HN 0.551 nan 8.230 nan 0.000 0.474 444 N N -0.061 118.540 118.700 -0.165 0.000 2.104 444 N HA -0.154 4.588 4.740 0.004 0.000 0.190 444 N C 1.424 176.857 175.510 -0.130 0.000 1.024 444 N CA 1.559 54.500 53.050 -0.182 0.000 0.853 444 N CB -0.889 37.413 38.487 -0.309 0.000 1.008 444 N HN 0.768 nan 8.380 nan 0.000 0.424 445 H N 0.358 119.310 119.070 -0.196 0.000 2.290 445 H HA -0.047 4.512 4.556 0.004 0.000 0.298 445 H C 1.841 177.235 175.328 0.109 0.000 1.087 445 H CA 1.754 57.785 56.048 -0.027 0.000 1.291 445 H CB 0.062 29.853 29.762 0.048 0.000 1.369 445 H HN -0.085 nan 8.280 nan 0.000 0.492 446 V N 0.941 121.029 119.914 0.290 0.000 2.287 446 V HA -0.277 3.845 4.120 0.004 0.000 0.248 446 V C 2.499 178.686 176.094 0.155 0.000 1.053 446 V CA 2.316 64.732 62.300 0.194 0.000 1.027 446 V CB -0.561 31.295 31.823 0.056 0.000 0.646 446 V HN 0.420 nan 8.190 nan 0.000 0.447 447 K N -1.039 119.421 120.400 0.100 0.000 2.057 447 K HA -0.224 4.098 4.320 0.004 0.000 0.206 447 K C 2.255 178.915 176.600 0.101 0.000 1.050 447 K CA 1.817 58.146 56.287 0.070 0.000 0.935 447 K CB -0.333 32.183 32.500 0.026 0.000 0.715 447 K HN 0.537 nan 8.250 nan 0.000 0.439 448 Y N 0.592 120.916 120.300 0.041 0.000 2.145 448 Y HA -0.187 4.365 4.550 0.004 0.000 0.286 448 Y C 1.946 177.916 175.900 0.116 0.000 1.145 448 Y CA 1.796 59.947 58.100 0.086 0.000 1.148 448 Y CB -0.368 38.182 38.460 0.150 0.000 0.981 448 Y HN 0.135 nan 8.280 nan 0.000 0.507 449 A N -0.893 122.085 122.820 0.264 0.000 1.930 449 A HA -0.111 4.211 4.320 0.004 0.000 0.217 449 A C 2.178 179.822 177.584 0.099 0.000 1.175 449 A CA 2.007 54.169 52.037 0.208 0.000 0.627 449 A CB -1.190 18.012 19.000 0.336 0.000 0.815 449 A HN 0.513 nan 8.150 nan 0.000 0.443 450 T N -0.242 114.369 114.554 0.094 0.000 2.701 450 T HA -0.094 4.259 4.350 0.004 0.000 0.263 450 T C 1.080 175.783 174.700 0.005 0.000 1.040 450 T CA 1.323 63.465 62.100 0.069 0.000 1.147 450 T CB -0.372 68.538 68.868 0.071 0.000 0.865 450 T HN 0.627 nan 8.240 nan 0.000 0.426 451 N N 1.106 119.781 118.700 -0.042 0.000 2.727 451 N HA -0.217 4.525 4.740 0.004 0.000 0.249 451 N C -0.390 175.089 175.510 -0.050 0.000 1.048 451 N CA 0.742 53.741 53.050 -0.085 0.000 0.714 451 N CB -1.608 36.785 38.487 -0.157 0.000 0.959 451 N HN 0.601 nan 8.380 nan 0.000 0.544 452 K N -2.346 118.038 120.400 -0.027 0.000 3.016 452 K HA -0.226 4.096 4.320 0.004 0.000 0.262 452 K C 1.051 177.633 176.600 -0.030 0.000 1.043 452 K CA 1.071 57.344 56.287 -0.025 0.000 0.761 452 K CB -1.765 30.717 32.500 -0.029 0.000 1.230 452 K HN 0.962 nan 8.250 nan 0.000 0.485 453 G N 0.463 109.252 108.800 -0.019 0.000 2.232 453 G HA2 -0.337 3.625 3.960 0.004 0.000 0.226 453 G HA3 -0.337 3.625 3.960 0.004 0.000 0.226 453 G C -0.112 174.770 174.900 -0.029 0.000 0.996 453 G CA 0.119 45.207 45.100 -0.020 0.000 0.626 453 G HN 0.507 nan 8.290 nan 0.000 0.509 454 N N 1.151 119.821 118.700 -0.050 0.000 2.968 454 N HA 0.400 5.143 4.740 0.004 0.000 0.271 454 N C 0.230 175.701 175.510 -0.065 0.000 1.174 454 N CA -0.622 52.380 53.050 -0.080 0.000 1.096 454 N CB -0.123 38.314 38.487 -0.084 0.000 1.403 454 N HN 0.171 nan 8.380 nan 0.000 0.522 455 L N 2.386 123.593 121.223 -0.025 0.000 2.485 455 L HA 0.118 4.461 4.340 0.004 0.000 0.275 455 L C 0.623 177.596 176.870 0.172 0.000 1.207 455 L CA 0.873 55.777 54.840 0.108 0.000 0.855 455 L CB 0.434 42.657 42.059 0.274 0.000 1.114 455 L HN 0.375 nan 8.230 nan 0.000 0.485 456 R N 1.367 121.990 120.500 0.205 0.000 2.575 456 R HA 0.450 4.792 4.340 0.004 0.000 0.293 456 R C -0.718 175.760 176.300 0.296 0.000 0.983 456 R CA -0.696 55.547 56.100 0.239 0.000 0.887 456 R CB 1.734 32.036 30.300 0.003 0.000 1.184 456 R HN 0.558 nan 8.270 nan 0.000 0.445 457 S N 1.391 117.274 115.700 0.305 0.000 2.549 457 S HA 0.497 4.970 4.470 0.004 0.000 0.283 457 S C -0.276 174.380 174.600 0.093 0.000 1.320 457 S CA -0.212 58.062 58.200 0.124 0.000 1.058 457 S CB 1.224 64.473 63.200 0.082 0.000 0.882 457 S HN 0.694 nan 8.310 nan 0.000 0.498 458 A N 2.598 125.422 122.820 0.007 0.000 2.606 458 A HA 0.809 5.132 4.320 0.004 0.000 0.293 458 A C -1.255 176.312 177.584 -0.029 0.000 1.082 458 A CA -0.649 51.307 52.037 -0.135 0.000 0.685 458 A CB 1.143 19.969 19.000 -0.290 0.000 1.284 458 A HN 0.795 nan 8.150 nan 0.000 0.408 459 I N 0.366 120.895 120.570 -0.068 0.000 2.769 459 I HA 0.695 4.867 4.170 0.004 0.000 0.298 459 I C -1.021 175.173 176.117 0.128 0.000 1.128 459 I CA -0.172 61.223 61.300 0.158 0.000 1.031 459 I CB 2.454 40.515 38.000 0.102 0.000 1.235 459 I HN 0.608 nan 8.210 nan 0.000 0.423 460 T N 7.578 122.264 114.554 0.220 0.000 2.807 460 T HA 0.580 4.933 4.350 0.004 0.000 0.279 460 T C -0.492 174.037 174.700 -0.285 0.000 0.993 460 T CA -0.252 61.839 62.100 -0.016 0.000 0.970 460 T CB 1.084 69.961 68.868 0.016 0.000 0.950 460 T HN 0.303 nan 8.240 nan 0.000 0.441 461 I N 4.024 124.317 120.570 -0.461 0.000 2.382 461 I HA 0.404 4.577 4.170 0.004 0.000 0.285 461 I C -0.569 175.233 176.117 -0.525 0.000 1.007 461 I CA -0.661 60.391 61.300 -0.413 0.000 1.142 461 I CB 0.751 38.484 38.000 -0.445 0.000 1.289 461 I HN 0.477 nan 8.210 nan 0.000 0.453 462 F N 6.629 126.503 119.950 -0.127 0.000 2.368 462 F HA 0.431 4.960 4.527 0.004 0.000 0.308 462 F C -1.870 173.792 175.800 -0.230 0.000 1.198 462 F CA -2.260 55.586 58.000 -0.257 0.000 1.130 462 F CB -0.171 38.717 39.000 -0.187 0.000 1.300 462 F HN 0.212 nan 8.300 nan 0.000 0.537 463 P HA 0.000 nan 4.420 nan 0.000 0.266 463 P C -0.989 176.242 177.300 -0.116 0.000 1.195 463 P CA -0.214 62.705 63.100 -0.303 0.000 0.768 463 P CB 0.255 31.597 31.700 -0.598 0.000 0.838 464 Q N 3.045 122.735 119.800 -0.184 0.000 2.474 464 Q HA 0.065 4.407 4.340 0.004 0.000 0.256 464 Q C 0.175 176.060 176.000 -0.191 0.000 1.048 464 Q CA -0.433 55.079 55.803 -0.486 0.000 0.922 464 Q CB 0.619 28.780 28.738 -0.961 0.000 1.288 464 Q HN 0.333 nan 8.270 nan 0.000 0.484 465 R N 0.666 121.055 120.500 -0.185 0.000 2.640 465 R HA -0.021 4.322 4.340 0.004 0.000 0.270 465 R C 0.293 176.554 176.300 -0.065 0.000 1.024 465 R CA 1.085 57.151 56.100 -0.056 0.000 1.085 465 R CB 0.519 30.783 30.300 -0.060 0.000 0.963 465 R HN 0.966 nan 8.270 nan 0.000 0.426 466 T N -0.521 114.041 114.554 0.013 0.000 3.556 466 T HA 0.005 4.358 4.350 0.004 0.000 0.204 466 T C 0.935 175.650 174.700 0.025 0.000 0.896 466 T CA 0.308 62.409 62.100 0.002 0.000 1.380 466 T CB -0.258 68.610 68.868 -0.000 0.000 1.584 466 T HN 0.722 nan 8.240 nan 0.000 0.411 467 D N 0.721 121.167 120.400 0.077 0.000 2.349 467 D HA 0.295 4.937 4.640 0.004 0.000 0.214 467 D C 1.628 177.972 176.300 0.075 0.000 1.063 467 D CA 0.649 54.697 54.000 0.080 0.000 0.847 467 D CB -0.391 40.476 40.800 0.110 0.000 0.933 467 D HN 0.939 nan 8.370 nan 0.000 0.513 468 G N 0.858 109.704 108.800 0.078 0.000 2.179 468 G HA2 -0.346 3.616 3.960 0.004 0.000 0.260 468 G HA3 -0.346 3.616 3.960 0.004 0.000 0.260 468 G C 0.974 175.891 174.900 0.029 0.000 0.977 468 G CA 0.452 45.580 45.100 0.045 0.000 0.641 468 G HN 0.455 nan 8.290 nan 0.000 0.533 469 K N -0.621 119.807 120.400 0.047 0.000 2.358 469 K HA 0.243 4.566 4.320 0.004 0.000 0.200 469 K C 0.657 177.061 176.600 -0.325 0.000 1.030 469 K CA 0.290 56.509 56.287 -0.112 0.000 1.097 469 K CB 0.399 32.819 32.500 -0.134 0.000 0.862 469 K HN 0.525 nan 8.250 nan 0.000 0.534 470 H N 0.276 119.359 119.070 0.021 0.000 2.575 470 H HA 0.166 4.725 4.556 0.004 0.000 0.256 470 H C -0.936 174.419 175.328 0.045 0.000 1.162 470 H CA -0.670 55.391 56.048 0.021 0.000 0.969 470 H CB 0.334 30.125 29.762 0.048 0.000 1.796 470 H HN -0.010 nan 8.280 nan 0.000 0.607 471 D N 0.442 120.904 120.400 0.103 0.000 2.414 471 D HA 0.002 4.644 4.640 0.004 0.000 0.242 471 D C -0.026 176.331 176.300 0.095 0.000 1.129 471 D CA 0.386 54.475 54.000 0.148 0.000 0.885 471 D CB 0.548 41.403 40.800 0.090 0.000 1.198 471 D HN 0.097 nan 8.370 nan 0.000 0.437 472 F N 2.146 122.131 119.950 0.059 0.000 2.410 472 F HA 0.359 4.888 4.527 0.004 0.000 0.348 472 F C 1.019 176.843 175.800 0.040 0.000 1.106 472 F CA -0.150 57.867 58.000 0.029 0.000 1.163 472 F CB 0.736 39.757 39.000 0.035 0.000 1.129 472 F HN -0.149 nan 8.300 nan 0.000 0.516 473 R N 1.925 122.518 120.500 0.155 0.000 2.651 473 R HA 0.470 4.813 4.340 0.004 0.000 0.278 473 R C -1.678 174.741 176.300 0.199 0.000 1.010 473 R CA -0.953 55.246 56.100 0.165 0.000 0.896 473 R CB 1.949 32.333 30.300 0.140 0.000 1.211 473 R HN 0.346 nan 8.270 nan 0.000 0.456 474 V N 3.229 123.238 119.914 0.159 0.000 2.385 474 V HA 0.114 4.237 4.120 0.004 0.000 0.269 474 V C 0.500 176.752 176.094 0.263 0.000 1.043 474 V CA -0.355 62.045 62.300 0.167 0.000 0.906 474 V CB 0.914 32.780 31.823 0.071 0.000 0.995 474 V HN 0.726 nan 8.190 nan 0.000 0.467 475 W N 2.324 123.655 121.300 0.051 0.000 2.467 475 W HA 0.015 4.678 4.660 0.004 0.000 0.275 475 W C 1.065 177.589 176.519 0.009 0.000 1.239 475 W CA -0.406 57.041 57.345 0.170 0.000 1.266 475 W CB -0.774 28.929 29.460 0.406 0.000 1.112 475 W HN 0.527 nan 8.180 nan 0.000 0.576 476 N N -0.046 118.629 118.700 -0.040 0.000 2.407 476 N HA -0.026 4.716 4.740 0.004 0.000 0.250 476 N C 1.096 176.401 175.510 -0.342 0.000 1.236 476 N CA 0.698 53.394 53.050 -0.592 0.000 0.879 476 N CB 0.603 38.871 38.487 -0.365 0.000 1.088 476 N HN -0.239 nan 8.380 nan 0.000 0.450 477 S N 0.582 116.059 115.700 -0.373 0.000 2.387 477 S HA -0.045 4.427 4.470 0.004 0.000 0.226 477 S C 0.301 174.789 174.600 -0.186 0.000 1.026 477 S CA 0.978 59.065 58.200 -0.189 0.000 0.972 477 S CB 0.029 63.169 63.200 -0.100 0.000 0.814 477 S HN 0.586 nan 8.310 nan 0.000 0.477 478 Q N -0.655 119.016 119.800 -0.215 0.000 2.423 478 Q HA 0.449 4.792 4.340 0.004 0.000 0.278 478 Q C 0.366 176.216 176.000 -0.250 0.000 1.097 478 Q CA -0.422 55.251 55.803 -0.215 0.000 0.809 478 Q CB 1.827 30.480 28.738 -0.141 0.000 1.391 478 Q HN 0.083 nan 8.270 nan 0.000 0.428 479 L N 0.688 121.764 121.223 -0.246 0.000 2.042 479 L HA -0.052 4.290 4.340 0.004 0.000 0.210 479 L C 0.582 177.297 176.870 -0.259 0.000 1.076 479 L CA 1.378 56.088 54.840 -0.217 0.000 0.749 479 L CB -0.138 41.795 42.059 -0.210 0.000 0.893 479 L HN 0.503 nan 8.230 nan 0.000 0.432 480 I N -0.447 119.885 120.570 -0.397 0.000 2.406 480 I HA 0.404 4.577 4.170 0.004 0.000 0.290 480 I C -0.134 175.372 176.117 -1.019 0.000 0.999 480 I CA -0.355 60.552 61.300 -0.656 0.000 1.124 480 I CB 1.742 39.311 38.000 -0.719 0.000 1.289 480 I HN 0.073 nan 8.210 nan 0.000 0.441 481 R N 4.162 124.176 120.500 -0.810 0.000 2.664 481 R HA 0.423 4.766 4.340 0.004 0.000 0.266 481 R C -1.841 174.218 176.300 -0.403 0.000 1.046 481 R CA -0.873 54.851 56.100 -0.627 0.000 0.885 481 R CB 2.185 32.344 30.300 -0.235 0.000 1.254 481 R HN 0.433 nan 8.270 nan 0.000 0.465 482 Y N 0.735 121.060 120.300 0.041 0.000 2.310 482 Y HA 0.473 5.026 4.550 0.004 0.000 0.326 482 Y C 0.877 176.837 175.900 0.100 0.000 1.151 482 Y CA -0.607 57.569 58.100 0.127 0.000 1.195 482 Y CB 1.597 40.228 38.460 0.285 0.000 1.210 482 Y HN 0.630 nan 8.280 nan 0.000 0.483 483 A N 1.895 124.870 122.820 0.258 0.000 2.466 483 A HA 0.524 4.846 4.320 0.004 0.000 0.238 483 A C 0.476 177.957 177.584 -0.171 0.000 1.074 483 A CA 0.378 52.413 52.037 -0.004 0.000 0.774 483 A CB -0.243 18.768 19.000 0.018 0.000 1.015 483 A HN 0.893 nan 8.150 nan 0.000 0.498 484 G N -0.242 108.334 108.800 -0.373 0.000 2.617 484 G HA2 0.580 4.542 3.960 0.004 0.000 0.306 484 G HA3 0.580 4.542 3.960 0.004 0.000 0.306 484 G C -1.443 173.197 174.900 -0.434 0.000 1.360 484 G CA -0.318 44.606 45.100 -0.294 0.000 0.983 484 G HN 0.551 nan 8.290 nan 0.000 0.496 485 Y N 1.206 121.524 120.300 0.029 0.000 2.326 485 Y HA 0.453 5.005 4.550 0.004 0.000 0.329 485 Y C 0.339 176.238 175.900 -0.001 0.000 0.973 485 Y CA -1.225 56.887 58.100 0.020 0.000 1.162 485 Y CB 2.334 40.802 38.460 0.014 0.000 1.147 485 Y HN 0.378 nan 8.280 nan 0.000 0.456 486 K N 3.584 124.057 120.400 0.122 0.000 2.383 486 K HA 0.170 4.493 4.320 0.004 0.000 0.286 486 K C -0.329 176.311 176.600 0.067 0.000 1.051 486 K CA -0.081 56.248 56.287 0.070 0.000 0.974 486 K CB 0.420 32.945 32.500 0.043 0.000 0.968 486 K HN 0.516 nan 8.250 nan 0.000 0.475 487 Q N 4.713 124.541 119.800 0.046 0.000 2.221 487 Q HA 0.226 4.568 4.340 0.004 0.000 0.242 487 Q C -1.668 174.340 176.000 0.013 0.000 0.940 487 Q CA -2.006 53.812 55.803 0.025 0.000 0.896 487 Q CB 0.435 29.182 28.738 0.014 0.000 1.226 487 Q HN 0.414 nan 8.270 nan 0.000 0.463 488 P HA -0.166 nan 4.420 nan 0.000 0.219 488 P C 0.474 177.774 177.300 0.001 0.000 1.146 488 P CA 1.377 64.477 63.100 -0.000 0.000 0.808 488 P CB 0.193 31.888 31.700 -0.007 0.000 0.779 489 D N -1.859 118.541 120.400 0.000 0.000 2.349 489 D HA 0.058 4.701 4.640 0.004 0.000 0.224 489 D C 1.421 177.724 176.300 0.004 0.000 1.029 489 D CA 0.689 54.690 54.000 0.000 0.000 0.879 489 D CB -0.907 39.892 40.800 -0.003 0.000 0.906 489 D HN 0.231 nan 8.370 nan 0.000 0.528 490 G N 0.021 108.826 108.800 0.008 0.000 2.175 490 G HA2 -0.291 3.671 3.960 0.004 0.000 0.244 490 G HA3 -0.291 3.671 3.960 0.004 0.000 0.244 490 G C 0.454 175.362 174.900 0.014 0.000 0.982 490 G CA 0.443 45.551 45.100 0.012 0.000 0.641 490 G HN 0.831 nan 8.290 nan 0.000 0.527 491 S N -0.348 115.360 115.700 0.012 0.000 2.624 491 S HA 0.692 5.164 4.470 0.004 0.000 0.263 491 S C 0.054 174.665 174.600 0.018 0.000 1.287 491 S CA 0.656 58.863 58.200 0.012 0.000 0.990 491 S CB 1.852 65.056 63.200 0.007 0.000 0.950 491 S HN 0.666 nan 8.310 nan 0.000 0.561 492 T N 1.889 116.449 114.554 0.011 0.000 2.824 492 T HA 0.503 4.856 4.350 0.004 0.000 0.282 492 T C -0.889 173.815 174.700 0.007 0.000 0.993 492 T CA -0.563 61.545 62.100 0.014 0.000 0.967 492 T CB 1.179 70.040 68.868 -0.012 0.000 0.960 492 T HN 0.598 nan 8.240 nan 0.000 0.441 493 L N 3.576 124.837 121.223 0.064 0.000 2.275 493 L HA 0.731 5.074 4.340 0.004 0.000 0.288 493 L C 0.724 177.641 176.870 0.078 0.000 1.046 493 L CA 1.161 56.048 54.840 0.080 0.000 0.805 493 L CB -0.168 41.979 42.059 0.146 0.000 1.193 493 L HN 1.000 nan 8.230 nan 0.000 0.426 494 G N 4.189 112.954 108.800 -0.058 0.000 2.488 494 G HA2 -0.233 3.730 3.960 0.004 0.000 0.237 494 G HA3 -0.233 3.730 3.960 0.004 0.000 0.237 494 G C -0.724 173.886 174.900 -0.483 0.000 1.209 494 G CA 0.050 45.062 45.100 -0.147 0.000 0.929 494 G HN 0.853 nan 8.290 nan 0.000 0.578 495 D N 1.543 121.781 120.400 -0.269 0.000 2.359 495 D HA 0.566 5.209 4.640 0.004 0.000 0.230 495 D C -1.037 175.194 176.300 -0.115 0.000 1.118 495 D CA -2.024 51.805 54.000 -0.285 0.000 0.844 495 D CB 1.435 42.377 40.800 0.237 0.000 1.059 495 D HN -0.016 nan 8.370 nan 0.000 0.493 496 P HA -0.066 nan 4.420 nan 0.000 0.220 496 P C 0.920 178.247 177.300 0.044 0.000 1.148 496 P CA 0.858 63.940 63.100 -0.030 0.000 0.803 496 P CB 0.258 31.950 31.700 -0.014 0.000 0.782 497 A N -0.341 122.528 122.820 0.082 0.000 2.070 497 A HA -0.145 4.177 4.320 0.004 0.000 0.220 497 A C 1.650 179.309 177.584 0.124 0.000 1.159 497 A CA 1.461 53.576 52.037 0.130 0.000 0.656 497 A CB -0.860 18.240 19.000 0.166 0.000 0.800 497 A HN 0.170 nan 8.150 nan 0.000 0.453 498 N N -0.574 118.186 118.700 0.101 0.000 2.234 498 N HA 0.141 4.883 4.740 0.004 0.000 0.227 498 N C 1.102 176.646 175.510 0.057 0.000 1.151 498 N CA 0.221 53.339 53.050 0.113 0.000 0.865 498 N CB 0.670 39.237 38.487 0.133 0.000 1.066 498 N HN 0.200 nan 8.380 nan 0.000 0.515 499 V N 1.179 121.105 119.914 0.020 0.000 2.287 499 V HA -0.280 3.843 4.120 0.004 0.000 0.248 499 V C 2.636 178.710 176.094 -0.034 0.000 1.053 499 V CA 1.889 64.175 62.300 -0.023 0.000 1.027 499 V CB -0.397 31.424 31.823 -0.003 0.000 0.646 499 V HN 0.368 nan 8.190 nan 0.000 0.447 500 Q N -0.830 118.960 119.800 -0.017 0.000 2.084 500 Q HA -0.250 4.093 4.340 0.004 0.000 0.202 500 Q C 2.154 178.018 176.000 -0.227 0.000 0.978 500 Q CA 2.250 57.989 55.803 -0.106 0.000 0.844 500 Q CB -0.252 28.442 28.738 -0.074 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.426 501 F N 0.799 120.569 119.950 -0.300 0.000 2.186 501 F HA -0.133 4.397 4.527 0.004 0.000 0.299 501 F C 2.007 177.689 175.800 -0.196 0.000 1.090 501 F CA 1.819 59.620 58.000 -0.331 0.000 1.307 501 F CB -0.420 38.487 39.000 -0.155 0.000 1.019 501 F HN 0.021 nan 8.300 nan 0.000 0.489 502 T N 0.231 114.671 114.554 -0.190 0.000 2.708 502 T HA -0.205 4.147 4.350 0.004 0.000 0.266 502 T C 1.697 176.308 174.700 -0.149 0.000 1.037 502 T CA 1.843 63.819 62.100 -0.205 0.000 1.146 502 T CB -0.359 68.409 68.868 -0.166 0.000 0.865 502 T HN 0.389 nan 8.240 nan 0.000 0.435 503 E N 0.585 120.706 120.200 -0.133 0.000 2.118 503 E HA -0.089 4.263 4.350 0.004 0.000 0.195 503 E C 2.138 178.647 176.600 -0.153 0.000 0.992 503 E CA 0.935 57.276 56.400 -0.097 0.000 0.804 503 E CB -0.331 29.315 29.700 -0.090 0.000 0.741 503 E HN 0.495 nan 8.360 nan 0.000 0.458 504 I N 0.622 121.029 120.570 -0.273 0.000 2.142 504 I HA -0.318 3.854 4.170 0.004 0.000 0.240 504 I C 2.460 178.419 176.117 -0.264 0.000 1.078 504 I CA 0.721 61.863 61.300 -0.264 0.000 1.343 504 I CB -0.348 37.469 38.000 -0.306 0.000 1.046 504 I HN 0.251 nan 8.210 nan 0.000 0.405 505 C N 0.871 119.913 119.300 -0.430 0.000 2.401 505 C HA -0.188 4.275 4.460 0.004 0.000 0.276 505 C C 2.749 177.740 174.990 0.002 0.000 1.233 505 C CA 0.783 59.613 59.018 -0.312 0.000 1.753 505 C CB -0.936 26.495 27.740 -0.515 0.000 2.029 505 C HN 0.434 nan 8.230 nan 0.000 0.478 506 I N 0.000 120.618 120.570 0.079 0.000 2.179 506 I HA -0.263 3.909 4.170 0.004 0.000 0.242 506 I C 2.814 178.933 176.117 0.003 0.000 1.088 506 I CA 1.551 62.916 61.300 0.109 0.000 1.357 506 I CB -0.682 37.378 38.000 0.100 0.000 1.051 506 I HN 0.448 nan 8.210 nan 0.000 0.409 507 Q N 0.440 120.211 119.800 -0.048 0.000 2.135 507 Q HA -0.256 4.086 4.340 0.004 0.000 0.204 507 Q C 2.013 177.959 176.000 -0.091 0.000 0.981 507 Q CA 1.373 57.127 55.803 -0.081 0.000 0.856 507 Q CB 0.097 28.768 28.738 -0.112 0.000 0.902 507 Q HN 0.462 nan 8.270 nan 0.000 0.425 508 Q N -1.585 118.162 119.800 -0.089 0.000 2.472 508 Q HA 0.022 4.365 4.340 0.004 0.000 0.208 508 Q C 1.110 177.070 176.000 -0.067 0.000 0.958 508 Q CA 1.089 56.836 55.803 -0.093 0.000 0.932 508 Q CB 0.892 29.558 28.738 -0.120 0.000 1.007 508 Q HN 0.606 nan 8.270 nan 0.000 0.508 509 G N -0.673 108.112 108.800 -0.026 0.000 2.260 509 G HA2 -0.196 3.766 3.960 0.004 0.000 0.179 509 G HA3 -0.196 3.766 3.960 0.004 0.000 0.179 509 G C -0.513 174.417 174.900 0.049 0.000 1.002 509 G CA -0.332 44.760 45.100 -0.014 0.000 0.677 509 G HN 0.264 nan 8.290 nan 0.000 0.486 510 W N 4.233 125.464 121.300 -0.115 0.000 2.322 510 W HA 0.575 5.238 4.660 0.004 0.000 0.328 510 W C 0.100 176.588 176.519 -0.051 0.000 1.395 510 W CA -0.485 56.807 57.345 -0.087 0.000 1.267 510 W CB 0.682 30.086 29.460 -0.094 0.000 1.259 510 W HN -0.091 nan 8.180 nan 0.000 0.560 511 K N 6.690 126.809 120.400 -0.468 0.000 2.250 511 K HA 0.391 4.713 4.320 0.004 0.000 0.285 511 K C -0.037 175.935 176.600 -1.047 0.000 1.097 511 K CA -0.218 55.744 56.287 -0.542 0.000 0.913 511 K CB 0.260 32.577 32.500 -0.306 0.000 1.179 511 K HN 0.485 nan 8.250 nan 0.000 0.462 512 A N 4.748 126.957 122.820 -1.018 0.000 2.366 512 A HA 0.356 4.679 4.320 0.004 0.000 0.272 512 A C -1.338 175.882 177.584 -0.606 0.000 1.135 512 A CA -1.074 50.229 52.037 -1.224 0.000 0.804 512 A CB 0.271 18.910 19.000 -0.601 0.000 1.064 512 A HN 0.361 nan 8.150 nan 0.000 0.499 513 P HA -0.052 nan 4.420 nan 0.000 0.223 513 P C -0.159 177.001 177.300 -0.233 0.000 1.151 513 P CA 0.287 63.267 63.100 -0.201 0.000 0.787 513 P CB 0.007 31.690 31.700 -0.028 0.000 0.788 514 R N -1.088 119.185 120.500 -0.378 0.000 3.205 514 R HA -0.103 4.239 4.340 0.004 0.000 0.249 514 R C 0.648 176.775 176.300 -0.287 0.000 0.937 514 R CA 0.269 55.916 56.100 -0.754 0.000 0.641 514 R CB -2.514 27.311 30.300 -0.791 0.000 1.114 514 R HN 0.344 nan 8.270 nan 0.000 0.451 515 G N -0.518 108.278 108.800 -0.006 0.000 3.016 515 G HA2 0.433 4.396 3.960 0.004 0.000 0.270 515 G HA3 0.433 4.396 3.960 0.004 0.000 0.270 515 G C 0.161 175.138 174.900 0.129 0.000 1.352 515 G CA -0.640 44.494 45.100 0.058 0.000 1.060 515 G HN 0.227 nan 8.290 nan 0.000 0.538 516 R N -1.588 118.924 120.500 0.020 0.000 2.200 516 R HA 0.208 4.550 4.340 0.004 0.000 0.208 516 R C -0.135 175.849 176.300 -0.527 0.000 1.033 516 R CA 0.703 56.676 56.100 -0.212 0.000 1.000 516 R CB -0.076 30.033 30.300 -0.317 0.000 0.906 516 R HN 0.337 nan 8.270 nan 0.000 0.462 517 F N 1.036 120.990 119.950 0.007 0.000 2.593 517 F HA 0.288 4.817 4.527 0.004 0.000 0.336 517 F C -1.096 174.714 175.800 0.017 0.000 1.491 517 F CA -1.163 56.603 58.000 -0.389 0.000 1.114 517 F CB 0.904 39.466 39.000 -0.730 0.000 1.468 517 F HN -0.203 nan 8.300 nan 0.000 0.579 518 D N 1.719 122.363 120.400 0.408 0.000 2.295 518 D HA 0.202 4.845 4.640 0.004 0.000 0.248 518 D C 0.185 176.823 176.300 0.562 0.000 1.154 518 D CA -0.006 54.292 54.000 0.497 0.000 0.857 518 D CB 2.393 43.539 40.800 0.577 0.000 1.117 518 D HN -0.032 nan 8.370 nan 0.000 0.468 519 V N 3.679 123.867 119.914 0.456 0.000 2.529 519 V HA -0.018 4.104 4.120 0.004 0.000 0.292 519 V C 1.019 177.175 176.094 0.104 0.000 1.028 519 V CA -0.287 62.146 62.300 0.221 0.000 1.074 519 V CB 0.152 32.051 31.823 0.128 0.000 0.958 519 V HN 0.356 nan 8.190 nan 0.000 0.481 520 L N 8.599 129.782 121.223 -0.068 0.000 2.461 520 L HA 0.241 4.583 4.340 0.004 0.000 0.272 520 L C -1.600 175.079 176.870 -0.318 0.000 1.197 520 L CA -1.184 53.463 54.840 -0.321 0.000 0.836 520 L CB 0.444 42.434 42.059 -0.115 0.000 1.105 520 L HN 0.492 nan 8.230 nan 0.000 0.477 521 P HA 0.117 nan 4.420 nan 0.000 0.274 521 P C -0.853 176.382 177.300 -0.108 0.000 1.237 521 P CA -0.383 62.511 63.100 -0.344 0.000 0.793 521 P CB 0.709 32.057 31.700 -0.586 0.000 0.977 522 L N 1.561 122.799 121.223 0.025 0.000 2.397 522 L HA 0.260 4.603 4.340 0.004 0.000 0.271 522 L C 0.535 177.483 176.870 0.129 0.000 1.148 522 L CA -0.606 54.309 54.840 0.126 0.000 0.825 522 L CB 0.235 42.414 42.059 0.199 0.000 1.117 522 L HN 0.266 nan 8.230 nan 0.000 0.456 523 L N 5.269 126.603 121.223 0.184 0.000 2.345 523 L HA 0.535 4.877 4.340 0.004 0.000 0.274 523 L C -0.947 175.928 176.870 0.008 0.000 0.999 523 L CA 0.018 54.892 54.840 0.056 0.000 0.849 523 L CB 1.064 43.196 42.059 0.121 0.000 1.220 523 L HN 0.377 nan 8.230 nan 0.000 0.422 524 L N 4.489 125.684 121.223 -0.047 0.000 2.362 524 L HA 0.584 4.926 4.340 0.004 0.000 0.275 524 L C -0.562 176.216 176.870 -0.154 0.000 0.998 524 L CA -0.568 54.254 54.840 -0.031 0.000 0.820 524 L CB 2.070 44.153 42.059 0.039 0.000 1.270 524 L HN 0.584 nan 8.230 nan 0.000 0.415 525 Q N 2.753 122.466 119.800 -0.145 0.000 2.333 525 Q HA 0.752 5.094 4.340 0.004 0.000 0.268 525 Q C -1.378 174.456 176.000 -0.276 0.000 1.007 525 Q CA -0.557 55.127 55.803 -0.199 0.000 0.810 525 Q CB 2.147 30.866 28.738 -0.032 0.000 1.264 525 Q HN 0.771 nan 8.270 nan 0.000 0.452 526 A N 4.145 126.721 122.820 -0.407 0.000 2.342 526 A HA 0.397 4.720 4.320 0.004 0.000 0.323 526 A C 0.109 177.160 177.584 -0.890 0.000 1.125 526 A CA -0.370 51.117 52.037 -0.916 0.000 0.785 526 A CB 0.800 19.504 19.000 -0.493 0.000 1.221 526 A HN 1.123 nan 8.150 nan 0.000 0.463 527 N N 0.929 118.765 118.700 -1.440 0.000 2.725 527 N HA -0.254 4.489 4.740 0.004 0.000 0.249 527 N C 1.017 176.424 175.510 -0.172 0.000 1.103 527 N CA 1.400 54.170 53.050 -0.467 0.000 0.707 527 N CB -0.682 37.708 38.487 -0.162 0.000 1.043 527 N HN 2.271 nan 8.380 nan 0.000 0.553 528 G N -1.237 107.442 108.800 -0.202 0.000 2.184 528 G HA2 -0.330 3.632 3.960 0.004 0.000 0.264 528 G HA3 -0.330 3.632 3.960 0.004 0.000 0.264 528 G C 0.199 175.076 174.900 -0.039 0.000 0.975 528 G CA 0.539 45.576 45.100 -0.106 0.000 0.642 528 G HN 0.583 nan 8.290 nan 0.000 0.536 529 N N 1.363 120.004 118.700 -0.100 0.000 2.326 529 N HA 0.267 5.009 4.740 0.004 0.000 0.239 529 N C 0.036 175.494 175.510 -0.087 0.000 1.301 529 N CA -0.096 52.919 53.050 -0.059 0.000 0.909 529 N CB 0.271 38.712 38.487 -0.077 0.000 1.156 529 N HN 0.211 nan 8.380 nan 0.000 0.462 530 D N 1.166 121.530 120.400 -0.061 0.000 2.423 530 D HA 0.107 4.749 4.640 0.004 0.000 0.238 530 D C -1.805 174.271 176.300 -0.374 0.000 1.142 530 D CA -0.439 53.419 54.000 -0.236 0.000 0.884 530 D CB 0.100 40.921 40.800 0.035 0.000 1.199 530 D HN 0.298 nan 8.370 nan 0.000 0.438 531 P HA 0.190 nan 4.420 nan 0.000 0.274 531 P C -0.731 176.332 177.300 -0.394 0.000 1.237 531 P CA -0.317 62.389 63.100 -0.655 0.000 0.793 531 P CB 1.187 32.064 31.700 -1.372 0.000 0.977 532 E N 0.414 120.435 120.200 -0.297 0.000 2.266 532 E HA 0.455 4.808 4.350 0.004 0.000 0.268 532 E C -0.665 175.645 176.600 -0.482 0.000 0.879 532 E CA -0.930 55.257 56.400 -0.355 0.000 0.762 532 E CB 1.804 31.311 29.700 -0.321 0.000 1.199 532 E HN 0.351 nan 8.360 nan 0.000 0.422 533 L N 2.936 123.775 121.223 -0.641 0.000 2.326 533 L HA 0.475 4.818 4.340 0.004 0.000 0.278 533 L C -0.983 175.279 176.870 -1.012 0.000 1.092 533 L CA -0.199 54.302 54.840 -0.564 0.000 0.810 533 L CB 0.291 42.138 42.059 -0.353 0.000 1.153 533 L HN 0.459 nan 8.230 nan 0.000 0.439 534 F N 0.944 120.678 119.950 -0.361 0.000 2.581 534 F HA 0.312 4.841 4.527 0.004 0.000 0.311 534 F C -0.080 175.514 175.800 -0.343 0.000 1.113 534 F CA -0.638 57.008 58.000 -0.590 0.000 0.935 534 F CB 1.724 39.990 39.000 -1.224 0.000 1.232 534 F HN 0.352 nan 8.300 nan 0.000 0.445 535 Q N 3.502 123.264 119.800 -0.063 0.000 2.279 535 Q HA 0.508 4.850 4.340 0.004 0.000 0.256 535 Q C -0.579 175.588 176.000 0.279 0.000 0.937 535 Q CA -0.516 55.347 55.803 0.101 0.000 0.933 535 Q CB 1.028 29.848 28.738 0.136 0.000 1.189 535 Q HN 0.670 nan 8.270 nan 0.000 0.417 536 I N 6.780 127.523 120.570 0.289 0.000 2.618 536 I HA 0.078 4.251 4.170 0.004 0.000 0.284 536 I C -1.929 174.320 176.117 0.221 0.000 1.146 536 I CA -1.880 59.606 61.300 0.310 0.000 1.425 536 I CB 0.560 38.652 38.000 0.154 0.000 1.383 536 I HN 0.492 nan 8.210 nan 0.000 0.562 537 P HA 0.010 nan 4.420 nan 0.000 0.261 537 P C -2.062 175.301 177.300 0.105 0.000 1.183 537 P CA -0.759 62.428 63.100 0.144 0.000 0.761 537 P CB 0.065 31.826 31.700 0.101 0.000 0.785 538 P HA -0.207 nan 4.420 nan 0.000 0.218 538 P C 1.372 178.716 177.300 0.072 0.000 1.148 538 P CA 1.337 64.494 63.100 0.094 0.000 0.822 538 P CB -0.204 31.554 31.700 0.097 0.000 0.784 539 E N -0.554 119.684 120.200 0.062 0.000 2.401 539 E HA -0.138 4.215 4.350 0.004 0.000 0.199 539 E C 1.265 177.888 176.600 0.038 0.000 1.023 539 E CA 1.016 57.444 56.400 0.046 0.000 0.859 539 E CB -0.847 28.876 29.700 0.039 0.000 0.780 539 E HN 0.224 nan 8.360 nan 0.000 0.523 540 L N 0.891 122.138 121.223 0.041 0.000 2.529 540 L HA 0.108 4.450 4.340 0.004 0.000 0.223 540 L C 0.481 177.374 176.870 0.039 0.000 1.113 540 L CA 0.292 55.151 54.840 0.032 0.000 0.861 540 L CB 0.596 42.667 42.059 0.020 0.000 1.012 540 L HN -0.113 nan 8.230 nan 0.000 0.461 541 V N 1.579 121.521 119.914 0.046 0.000 2.320 541 V HA 0.221 4.344 4.120 0.004 0.000 0.265 541 V C -0.081 176.050 176.094 0.062 0.000 1.048 541 V CA -0.758 61.572 62.300 0.050 0.000 0.865 541 V CB 1.208 33.061 31.823 0.050 0.000 1.043 541 V HN -0.034 nan 8.190 nan 0.000 0.474 542 L N 5.857 127.120 121.223 0.066 0.000 2.290 542 L HA 0.533 4.875 4.340 0.004 0.000 0.284 542 L C 0.072 176.981 176.870 0.066 0.000 1.078 542 L CA 0.584 55.452 54.840 0.048 0.000 0.815 542 L CB 0.621 42.700 42.059 0.034 0.000 1.162 542 L HN 0.679 nan 8.230 nan 0.000 0.435 543 E N 3.244 123.462 120.200 0.030 0.000 2.369 543 E HA 0.624 4.977 4.350 0.004 0.000 0.270 543 E C -1.530 175.027 176.600 -0.071 0.000 0.909 543 E CA -0.991 55.430 56.400 0.036 0.000 0.775 543 E CB 2.583 32.340 29.700 0.095 0.000 1.270 543 E HN 0.355 nan 8.360 nan 0.000 0.445 544 V N 2.882 122.735 119.914 -0.102 0.000 2.443 544 V HA 0.330 4.452 4.120 0.004 0.000 0.293 544 V C -2.390 173.689 176.094 -0.025 0.000 1.021 544 V CA -2.015 60.178 62.300 -0.178 0.000 0.848 544 V CB 1.426 32.928 31.823 -0.536 0.000 0.998 544 V HN 0.539 nan 8.190 nan 0.000 0.424 545 P HA 0.279 nan 4.420 nan 0.000 0.276 545 P C -0.791 176.562 177.300 0.088 0.000 1.230 545 P CA -0.164 62.949 63.100 0.022 0.000 0.776 545 P CB 0.757 32.466 31.700 0.014 0.000 0.888 546 I N 4.524 125.191 120.570 0.161 0.000 2.315 546 I HA 0.322 4.495 4.170 0.004 0.000 0.291 546 I C 1.168 177.476 176.117 0.318 0.000 1.006 546 I CA -0.324 61.133 61.300 0.263 0.000 1.265 546 I CB 0.272 38.512 38.000 0.400 0.000 1.387 546 I HN 0.449 nan 8.210 nan 0.000 0.475 547 R N 5.418 126.058 120.500 0.234 0.000 2.888 547 R HA 0.540 4.883 4.340 0.004 0.000 0.264 547 R C -1.178 175.178 176.300 0.094 0.000 1.045 547 R CA -0.684 55.567 56.100 0.252 0.000 0.962 547 R CB 2.152 32.578 30.300 0.210 0.000 1.210 547 R HN 0.585 nan 8.270 nan 0.000 0.479 548 H N 1.109 120.113 119.070 -0.111 0.000 2.524 548 H HA 0.320 4.878 4.556 0.004 0.000 0.353 548 H C -1.837 173.232 175.328 -0.432 0.000 1.136 548 H CA -2.072 53.748 56.048 -0.380 0.000 1.193 548 H CB 2.620 32.070 29.762 -0.520 0.000 1.558 548 H HN 0.323 nan 8.280 nan 0.000 0.515 549 P HA -0.025 nan 4.420 nan 0.000 0.223 549 P C 0.471 177.458 177.300 -0.521 0.000 1.151 549 P CA 1.067 63.488 63.100 -1.132 0.000 0.787 549 P CB 0.781 31.578 31.700 -1.504 0.000 0.788 550 K N -1.939 118.245 120.400 -0.361 0.000 2.403 550 K HA 0.160 4.482 4.320 0.004 0.000 0.199 550 K C 0.149 176.648 176.600 -0.168 0.000 1.199 550 K CA 0.106 56.227 56.287 -0.276 0.000 0.924 550 K CB 0.282 32.527 32.500 -0.424 0.000 1.137 550 K HN 0.015 nan 8.250 nan 0.000 0.510 551 F N 2.504 122.411 119.950 -0.072 0.000 2.375 551 F HA 0.100 4.629 4.527 0.004 0.000 0.362 551 F C 1.183 176.677 175.800 -0.510 0.000 1.129 551 F CA -1.661 55.999 58.000 -0.567 0.000 1.154 551 F CB 0.727 38.944 39.000 -1.305 0.000 1.205 551 F HN 0.096 nan 8.300 nan 0.000 0.513 552 D N 3.792 124.119 120.400 -0.122 0.000 2.269 552 D HA -0.166 4.477 4.640 0.004 0.000 0.208 552 D C 1.798 178.124 176.300 0.044 0.000 0.963 552 D CA 0.936 54.932 54.000 -0.006 0.000 0.864 552 D CB -0.091 40.752 40.800 0.070 0.000 0.936 552 D HN 0.635 nan 8.370 nan 0.000 0.505 553 W N -0.709 120.697 121.300 0.177 0.000 2.800 553 W HA 0.043 4.705 4.660 0.004 0.000 0.249 553 W C 1.029 177.624 176.519 0.126 0.000 1.294 553 W CA -0.595 56.813 57.345 0.105 0.000 1.402 553 W CB -1.066 28.411 29.460 0.029 0.000 1.126 553 W HN -0.087 nan 8.180 nan 0.000 0.652 554 F N 3.988 123.775 119.950 -0.273 0.000 2.126 554 F HA -0.259 4.270 4.527 0.004 0.000 0.299 554 F C 2.697 178.566 175.800 0.114 0.000 1.096 554 F CA 3.138 61.085 58.000 -0.088 0.000 1.255 554 F CB -0.254 38.598 39.000 -0.247 0.000 0.997 554 F HN -0.119 nan 8.300 nan 0.000 0.479 555 K N -0.563 120.012 120.400 0.291 0.000 2.152 555 K HA -0.186 4.136 4.320 0.004 0.000 0.206 555 K C 1.185 177.867 176.600 0.136 0.000 1.048 555 K CA 1.918 58.335 56.287 0.217 0.000 0.933 555 K CB -0.643 31.959 32.500 0.169 0.000 0.721 555 K HN 0.227 nan 8.250 nan 0.000 0.447 556 D N 1.237 121.723 120.400 0.143 0.000 2.363 556 D HA -0.008 4.634 4.640 0.004 0.000 0.226 556 D C 1.730 178.066 176.300 0.060 0.000 1.020 556 D CA 0.448 54.511 54.000 0.105 0.000 0.892 556 D CB 0.073 40.948 40.800 0.124 0.000 0.900 556 D HN 0.275 nan 8.370 nan 0.000 0.531 557 L N 0.199 121.429 121.223 0.012 0.000 2.353 557 L HA -0.059 4.283 4.340 0.004 0.000 0.220 557 L C 1.688 178.559 176.870 0.001 0.000 1.133 557 L CA 0.838 55.640 54.840 -0.064 0.000 0.798 557 L CB -0.505 41.389 42.059 -0.274 0.000 0.922 557 L HN 0.126 nan 8.230 nan 0.000 0.445 558 G N 0.357 109.181 108.800 0.040 0.000 2.160 558 G HA2 -0.283 3.679 3.960 0.004 0.000 0.251 558 G HA3 -0.283 3.679 3.960 0.004 0.000 0.251 558 G C 0.154 175.104 174.900 0.084 0.000 1.008 558 G CA -0.073 45.077 45.100 0.084 0.000 0.724 558 G HN 0.252 nan 8.290 nan 0.000 0.514 559 L N -0.236 120.990 121.223 0.005 0.000 2.371 559 L HA 0.665 5.008 4.340 0.004 0.000 0.272 559 L C 0.761 177.529 176.870 -0.171 0.000 1.124 559 L CA -0.162 54.617 54.840 -0.103 0.000 0.816 559 L CB 1.159 43.126 42.059 -0.153 0.000 1.129 559 L HN 0.500 nan 8.230 nan 0.000 0.448 560 K N 1.384 121.513 120.400 -0.451 0.000 2.548 560 K HA 0.548 4.871 4.320 0.004 0.000 0.282 560 K C -1.820 174.845 176.600 0.110 0.000 1.006 560 K CA -1.073 55.110 56.287 -0.174 0.000 0.892 560 K CB 2.353 34.680 32.500 -0.289 0.000 1.499 560 K HN 0.552 nan 8.250 nan 0.000 0.433 561 W N 1.647 122.978 121.300 0.052 0.000 3.075 561 W HA 0.364 5.026 4.660 0.005 0.000 0.334 561 W C -1.252 175.387 176.519 0.200 0.000 1.243 561 W CA -0.892 56.549 57.345 0.160 0.000 1.170 561 W CB 1.768 31.206 29.460 -0.038 0.000 1.452 561 W HN 0.712 nan 8.180 nan 0.000 0.572 562 Y N 0.226 120.464 120.300 -0.103 0.000 2.301 562 Y HA 0.561 5.113 4.550 0.004 0.000 0.328 562 Y C 0.974 177.110 175.900 0.392 0.000 1.242 562 Y CA 0.014 58.130 58.100 0.026 0.000 1.323 562 Y CB 0.329 38.655 38.460 -0.223 0.000 1.266 562 Y HN 0.431 nan 8.280 nan 0.000 0.527 563 G N 1.374 110.427 108.800 0.422 0.000 2.551 563 G HA2 0.001 3.963 3.960 0.004 0.000 0.216 563 G HA3 0.001 3.963 3.960 0.004 0.000 0.216 563 G C -0.298 174.937 174.900 0.557 0.000 1.137 563 G CA 0.040 45.440 45.100 0.500 0.000 0.798 563 G HN 0.532 nan 8.290 nan 0.000 0.536 564 L N 2.615 124.127 121.223 0.481 0.000 2.277 564 L HA 0.479 4.822 4.340 0.004 0.000 0.284 564 L C -2.335 174.679 176.870 0.241 0.000 1.028 564 L CA -2.717 52.300 54.840 0.295 0.000 0.835 564 L CB 1.632 43.809 42.059 0.196 0.000 1.215 564 L HN -0.177 nan 8.230 nan 0.000 0.425 565 P HA 0.349 nan 4.420 nan 0.000 0.287 565 P C -1.363 175.846 177.300 -0.151 0.000 1.307 565 P CA -0.328 62.640 63.100 -0.220 0.000 0.777 565 P CB 1.433 32.620 31.700 -0.856 0.000 0.883 566 A N 4.359 127.094 122.820 -0.141 0.000 2.605 566 A HA 0.391 4.714 4.320 0.004 0.000 0.293 566 A C -0.422 176.942 177.584 -0.368 0.000 1.216 566 A CA -0.628 51.263 52.037 -0.245 0.000 0.742 566 A CB 0.693 19.566 19.000 -0.212 0.000 1.170 566 A HN 0.294 nan 8.150 nan 0.000 0.443 567 V N 2.857 122.408 119.914 -0.606 0.000 2.479 567 V HA 0.250 4.373 4.120 0.004 0.000 0.281 567 V C 1.216 176.854 176.094 -0.761 0.000 1.031 567 V CA 1.167 63.041 62.300 -0.710 0.000 1.038 567 V CB 1.035 32.264 31.823 -0.991 0.000 0.981 567 V HN 1.068 nan 8.190 nan 0.000 0.478 568 S N 1.882 117.333 115.700 -0.414 0.000 2.701 568 S HA 0.063 4.536 4.470 0.004 0.000 0.242 568 S C 0.821 175.336 174.600 -0.142 0.000 1.025 568 S CA -0.080 57.961 58.200 -0.265 0.000 1.016 568 S CB -0.107 62.983 63.200 -0.183 0.000 0.977 568 S HN 0.810 nan 8.310 nan 0.000 0.546 569 N N 1.054 119.668 118.700 -0.142 0.000 2.203 569 N HA 0.296 5.038 4.740 0.004 0.000 0.207 569 N C 0.007 175.523 175.510 0.010 0.000 1.130 569 N CA -0.286 52.724 53.050 -0.067 0.000 0.861 569 N CB -0.211 38.225 38.487 -0.085 0.000 1.005 569 N HN 0.376 nan 8.380 nan 0.000 0.507 570 M N 0.433 120.061 119.600 0.045 0.000 2.471 570 M HA 0.389 4.872 4.480 0.004 0.000 0.309 570 M C -0.590 175.841 176.300 0.218 0.000 1.186 570 M CA -0.936 54.460 55.300 0.161 0.000 1.008 570 M CB 2.159 34.893 32.600 0.222 0.000 1.551 570 M HN 0.020 nan 8.290 nan 0.000 0.477 571 L N 2.121 123.479 121.223 0.225 0.000 2.322 571 L HA 0.559 4.901 4.340 0.004 0.000 0.281 571 L C -1.517 175.507 176.870 0.257 0.000 1.014 571 L CA -0.985 53.981 54.840 0.210 0.000 0.815 571 L CB 1.425 43.553 42.059 0.114 0.000 1.247 571 L HN 0.565 nan 8.230 nan 0.000 0.421 572 L N 4.894 126.275 121.223 0.263 0.000 2.272 572 L HA 0.438 4.780 4.340 0.004 0.000 0.289 572 L C -0.441 176.481 176.870 0.087 0.000 1.032 572 L CA 0.232 55.133 54.840 0.102 0.000 0.810 572 L CB 1.254 43.384 42.059 0.117 0.000 1.205 572 L HN 0.701 nan 8.230 nan 0.000 0.422 573 E N 6.013 126.176 120.200 -0.061 0.000 2.133 573 E HA 0.495 4.848 4.350 0.004 0.000 0.274 573 E C -1.450 175.083 176.600 -0.112 0.000 0.930 573 E CA -0.480 55.890 56.400 -0.050 0.000 0.770 573 E CB 0.943 30.607 29.700 -0.061 0.000 1.104 573 E HN 0.716 nan 8.360 nan 0.000 0.403 574 I N 3.424 123.933 120.570 -0.102 0.000 2.512 574 I HA 0.292 4.465 4.170 0.004 0.000 0.287 574 I C 0.708 176.600 176.117 -0.375 0.000 1.069 574 I CA -0.674 60.437 61.300 -0.315 0.000 1.056 574 I CB 2.049 39.836 38.000 -0.354 0.000 1.229 574 I HN 0.875 nan 8.210 nan 0.000 0.429 575 G N 4.169 112.718 108.800 -0.419 0.000 2.321 575 G HA2 -0.146 3.816 3.960 0.004 0.000 0.287 575 G HA3 -0.146 3.816 3.960 0.004 0.000 0.287 575 G C 1.046 175.980 174.900 0.058 0.000 1.018 575 G CA 0.827 45.871 45.100 -0.094 0.000 0.855 575 G HN 1.591 nan 8.290 nan 0.000 0.507 576 G N -2.105 106.689 108.800 -0.011 0.000 2.199 576 G HA2 -0.247 3.716 3.960 0.004 0.000 0.254 576 G HA3 -0.247 3.716 3.960 0.004 0.000 0.254 576 G C 0.506 175.372 174.900 -0.056 0.000 0.982 576 G CA 0.579 45.681 45.100 0.004 0.000 0.632 576 G HN 1.307 nan 8.290 nan 0.000 0.529 577 L N 0.583 121.720 121.223 -0.142 0.000 2.375 577 L HA 0.588 4.930 4.340 0.004 0.000 0.271 577 L C 0.352 177.026 176.870 -0.328 0.000 1.107 577 L CA -0.443 54.209 54.840 -0.312 0.000 0.806 577 L CB 1.014 42.772 42.059 -0.502 0.000 1.146 577 L HN 0.149 nan 8.230 nan 0.000 0.447 578 E N 2.463 122.404 120.200 -0.432 0.000 2.185 578 E HA 0.334 4.686 4.350 0.004 0.000 0.261 578 E C -1.490 174.878 176.600 -0.387 0.000 0.879 578 E CA -0.351 55.888 56.400 -0.267 0.000 0.756 578 E CB 1.498 31.117 29.700 -0.136 0.000 1.152 578 E HN 0.284 nan 8.360 nan 0.000 0.416 579 F N 2.005 121.938 119.950 -0.027 0.000 2.303 579 F HA 0.088 4.618 4.527 0.004 0.000 0.368 579 F C 1.523 177.368 175.800 0.074 0.000 1.105 579 F CA -0.437 57.569 58.000 0.011 0.000 1.153 579 F CB 1.063 40.054 39.000 -0.014 0.000 1.362 579 F HN 0.405 nan 8.300 nan 0.000 0.511 580 S N 1.226 117.045 115.700 0.197 0.000 2.522 580 S HA 0.301 4.774 4.470 0.004 0.000 0.227 580 S C 0.761 175.486 174.600 0.209 0.000 0.986 580 S CA 0.192 58.493 58.200 0.167 0.000 0.929 580 S CB 0.120 63.389 63.200 0.114 0.000 0.769 580 S HN 0.471 nan 8.310 nan 0.000 0.529 581 A N 1.030 124.027 122.820 0.295 0.000 2.409 581 A HA 0.593 4.916 4.320 0.004 0.000 0.300 581 A C -0.072 177.760 177.584 0.413 0.000 1.273 581 A CA -0.642 51.601 52.037 0.342 0.000 0.774 581 A CB 0.198 19.423 19.000 0.375 0.000 1.144 581 A HN 1.006 nan 8.150 nan 0.000 0.472 582 C N 0.577 120.065 119.300 0.313 0.000 3.181 582 C HA 0.455 4.918 4.460 0.004 0.000 0.216 582 C C -2.814 172.319 174.990 0.238 0.000 1.834 582 C CA -1.858 57.320 59.018 0.267 0.000 1.208 582 C CB -0.348 27.584 27.740 0.320 0.000 2.103 582 C HN 0.541 nan 8.230 nan 0.000 0.579 583 P HA 0.241 nan 4.420 nan 0.000 0.262 583 P C -0.568 176.747 177.300 0.025 0.000 1.182 583 P CA 1.121 64.170 63.100 -0.084 0.000 0.761 583 P CB 0.209 31.838 31.700 -0.119 0.000 0.795 584 F N -0.037 119.840 119.950 -0.122 0.000 2.588 584 F HA 0.774 5.304 4.527 0.004 0.000 0.314 584 F C -0.511 175.192 175.800 -0.161 0.000 1.069 584 F CA -1.217 56.715 58.000 -0.114 0.000 0.931 584 F CB 1.638 40.443 39.000 -0.324 0.000 1.260 584 F HN 0.361 nan 8.300 nan 0.000 0.465 585 S N 0.386 116.163 115.700 0.129 0.000 2.564 585 S HA 0.959 5.431 4.470 0.004 0.000 0.274 585 S C -0.688 173.860 174.600 -0.086 0.000 1.124 585 S CA -0.189 58.022 58.200 0.019 0.000 0.869 585 S CB 1.544 64.845 63.200 0.168 0.000 1.105 585 S HN 1.415 nan 8.310 nan 0.000 0.472 586 G N 0.015 108.721 108.800 -0.158 0.000 3.366 586 G HA2 0.753 4.715 3.960 0.004 0.000 0.179 586 G HA3 0.753 4.715 3.960 0.004 0.000 0.179 586 G C -1.498 173.392 174.900 -0.017 0.000 1.143 586 G CA -0.410 44.524 45.100 -0.276 0.000 0.810 586 G HN 1.085 nan 8.290 nan 0.000 0.697 587 W N -1.697 119.601 121.300 -0.002 0.000 3.062 587 W HA 0.795 5.458 4.660 0.004 0.000 0.336 587 W C -1.551 174.962 176.519 -0.010 0.000 1.224 587 W CA -2.115 55.243 57.345 0.023 0.000 1.159 587 W CB 0.529 30.050 29.460 0.103 0.000 1.454 587 W HN 0.441 nan 8.180 nan 0.000 0.569 588 Y N 2.455 122.948 120.300 0.321 0.000 2.336 588 Y HA 0.268 4.820 4.550 0.004 0.000 0.331 588 Y C 0.998 176.967 175.900 0.115 0.000 1.211 588 Y CA -0.714 57.448 58.100 0.104 0.000 1.346 588 Y CB 1.301 39.720 38.460 -0.068 0.000 1.271 588 Y HN 0.384 nan 8.280 nan 0.000 0.538 589 M N 2.482 122.230 119.600 0.245 0.000 2.216 589 M HA 0.267 4.749 4.480 0.004 0.000 0.356 589 M C 1.168 177.466 176.300 -0.004 0.000 1.205 589 M CA 0.198 55.575 55.300 0.129 0.000 1.122 589 M CB 1.062 33.716 32.600 0.089 0.000 1.571 589 M HN 0.907 nan 8.290 nan 0.000 0.464 590 G N 1.165 109.923 108.800 -0.070 0.000 2.450 590 G HA2 -0.231 3.732 3.960 0.004 0.000 0.220 590 G HA3 -0.231 3.732 3.960 0.004 0.000 0.220 590 G C 1.170 175.910 174.900 -0.267 0.000 1.130 590 G CA 1.395 46.361 45.100 -0.224 0.000 0.760 590 G HN 0.879 nan 8.290 nan 0.000 0.557 591 T N -0.913 113.527 114.554 -0.190 0.000 2.929 591 T HA -0.007 4.346 4.350 0.004 0.000 0.271 591 T C 1.887 176.422 174.700 -0.275 0.000 1.085 591 T CA 1.485 63.434 62.100 -0.252 0.000 1.125 591 T CB -0.194 68.495 68.868 -0.299 0.000 0.874 591 T HN 0.498 nan 8.240 nan 0.000 0.494 592 E N 0.926 120.981 120.200 -0.242 0.000 2.077 592 E HA -0.034 4.319 4.350 0.004 0.000 0.193 592 E C 2.065 178.369 176.600 -0.494 0.000 0.989 592 E CA 1.348 57.612 56.400 -0.227 0.000 0.800 592 E CB -0.282 29.431 29.700 0.022 0.000 0.746 592 E HN 0.593 nan 8.360 nan 0.000 0.452 593 I N 0.329 120.427 120.570 -0.786 0.000 2.296 593 I HA -0.073 4.099 4.170 0.004 0.000 0.242 593 I C 2.588 178.130 176.117 -0.959 0.000 1.087 593 I CA 1.006 61.566 61.300 -1.233 0.000 1.393 593 I CB -0.461 36.655 38.000 -1.473 0.000 1.093 593 I HN 0.105 nan 8.210 nan 0.000 0.421 594 G N 0.464 108.921 108.800 -0.571 0.000 2.408 594 G HA2 -0.104 3.858 3.960 0.004 0.000 0.217 594 G HA3 -0.104 3.858 3.960 0.004 0.000 0.217 594 G C 1.601 176.410 174.900 -0.151 0.000 1.150 594 G CA 0.886 45.831 45.100 -0.260 0.000 0.776 594 G HN 0.215 nan 8.290 nan 0.000 0.542 595 V N 0.047 119.833 119.914 -0.212 0.000 2.391 595 V HA 0.102 4.225 4.120 0.004 0.000 0.237 595 V C 2.557 178.559 176.094 -0.153 0.000 1.046 595 V CA 1.462 63.670 62.300 -0.154 0.000 1.053 595 V CB -0.377 31.336 31.823 -0.183 0.000 0.704 595 V HN 0.321 nan 8.190 nan 0.000 0.475 596 R N 0.470 120.846 120.500 -0.206 0.000 2.064 596 R HA -0.153 4.189 4.340 0.004 0.000 0.228 596 R C 2.045 178.238 176.300 -0.178 0.000 1.144 596 R CA 2.204 58.196 56.100 -0.179 0.000 0.932 596 R CB -0.465 29.734 30.300 -0.168 0.000 0.833 596 R HN 0.461 nan 8.270 nan 0.000 0.429 597 D N -0.499 119.718 120.400 -0.305 0.000 2.144 597 D HA -0.159 4.483 4.640 0.004 0.000 0.200 597 D C 1.759 178.043 176.300 -0.026 0.000 0.978 597 D CA 1.366 55.195 54.000 -0.284 0.000 0.833 597 D CB -0.188 40.076 40.800 -0.893 0.000 0.961 597 D HN 0.462 nan 8.370 nan 0.000 0.470 598 Y N -0.725 119.466 120.300 -0.181 0.000 2.397 598 Y HA 0.020 4.573 4.550 0.004 0.000 0.292 598 Y C 2.083 178.003 175.900 0.033 0.000 1.115 598 Y CA 0.106 58.187 58.100 -0.030 0.000 1.208 598 Y CB 0.476 38.903 38.460 -0.056 0.000 1.046 598 Y HN 0.007 nan 8.280 nan 0.000 0.552 599 C N -0.862 118.511 119.300 0.122 0.000 3.392 599 C HA 0.185 4.647 4.460 0.004 0.000 0.301 599 C C 0.129 175.129 174.990 0.017 0.000 1.354 599 C CA -0.694 58.371 59.018 0.078 0.000 1.732 599 C CB -0.592 27.180 27.740 0.054 0.000 2.269 599 C HN 0.220 nan 8.230 nan 0.000 0.673 600 D N 2.029 122.399 120.400 -0.050 0.000 2.472 600 D HA 0.019 4.662 4.640 0.004 0.000 0.237 600 D C 1.017 177.272 176.300 -0.075 0.000 1.141 600 D CA 0.458 54.377 54.000 -0.135 0.000 0.875 600 D CB 0.532 41.054 40.800 -0.463 0.000 1.192 600 D HN 0.235 nan 8.370 nan 0.000 0.450 601 N N 0.974 119.709 118.700 0.058 0.000 2.309 601 N HA -0.145 4.598 4.740 0.004 0.000 0.182 601 N C 1.208 176.796 175.510 0.130 0.000 1.018 601 N CA 0.819 53.939 53.050 0.117 0.000 0.876 601 N CB -0.100 38.478 38.487 0.152 0.000 0.972 601 N HN 0.585 nan 8.380 nan 0.000 0.434 602 H N -1.010 118.084 119.070 0.040 0.000 2.517 602 H HA 0.345 4.904 4.556 0.004 0.000 0.282 602 H C 0.654 176.006 175.328 0.040 0.000 1.023 602 H CA -0.279 55.789 56.048 0.034 0.000 1.169 602 H CB 0.486 30.266 29.762 0.031 0.000 1.454 602 H HN -0.052 nan 8.280 nan 0.000 0.556 603 R N -0.118 120.278 120.500 -0.173 0.000 2.769 603 R HA 0.182 4.524 4.340 0.004 0.000 0.117 603 R C 1.052 177.352 176.300 -0.000 0.000 1.152 603 R CA -0.680 55.381 56.100 -0.066 0.000 0.887 603 R CB -0.817 29.460 30.300 -0.038 0.000 1.099 603 R HN 0.098 nan 8.270 nan 0.000 0.398 604 Y N 1.677 122.053 120.300 0.127 0.000 2.509 604 Y HA 0.002 4.554 4.550 0.004 0.000 0.293 604 Y C 0.699 176.652 175.900 0.088 0.000 1.133 604 Y CA 1.164 59.352 58.100 0.147 0.000 1.283 604 Y CB -0.171 38.447 38.460 0.263 0.000 1.001 604 Y HN 0.546 nan 8.280 nan 0.000 0.555 605 N N 0.991 119.808 118.700 0.195 0.000 2.714 605 N HA -0.217 4.525 4.740 0.004 0.000 0.253 605 N C 0.511 176.098 175.510 0.128 0.000 1.024 605 N CA 0.393 53.518 53.050 0.125 0.000 0.726 605 N CB -1.035 37.503 38.487 0.085 0.000 0.908 605 N HN 0.636 nan 8.380 nan 0.000 0.542 606 I N -2.760 117.894 120.570 0.140 0.000 3.793 606 I HA 0.045 4.218 4.170 0.004 0.000 0.315 606 I C 1.857 178.042 176.117 0.112 0.000 1.275 606 I CA -0.316 61.042 61.300 0.096 0.000 1.214 606 I CB -0.071 37.946 38.000 0.027 0.000 1.018 606 I HN 0.203 nan 8.210 nan 0.000 0.439 607 L N 1.306 122.617 121.223 0.146 0.000 2.013 607 L HA -0.208 4.134 4.340 0.004 0.000 0.212 607 L C 2.748 179.782 176.870 0.273 0.000 1.073 607 L CA 1.868 56.827 54.840 0.198 0.000 0.753 607 L CB -0.508 41.648 42.059 0.163 0.000 0.890 607 L HN 0.374 nan 8.230 nan 0.000 0.432 608 E N -0.443 119.902 120.200 0.241 0.000 2.051 608 E HA -0.293 4.059 4.350 0.004 0.000 0.192 608 E C 2.045 178.660 176.600 0.026 0.000 0.991 608 E CA 1.438 57.936 56.400 0.162 0.000 0.799 608 E CB -0.079 29.675 29.700 0.090 0.000 0.748 608 E HN 0.488 nan 8.360 nan 0.000 0.449 609 E N 0.602 120.808 120.200 0.010 0.000 2.051 609 E HA -0.173 4.179 4.350 0.004 0.000 0.192 609 E C 2.186 178.725 176.600 -0.102 0.000 0.991 609 E CA 1.166 57.527 56.400 -0.064 0.000 0.799 609 E CB 0.188 29.855 29.700 -0.055 0.000 0.748 609 E HN 0.015 nan 8.360 nan 0.000 0.449 610 V N 1.204 121.114 119.914 -0.008 0.000 2.261 610 V HA -0.271 3.851 4.120 0.004 0.000 0.246 610 V C 2.473 178.580 176.094 0.022 0.000 1.047 610 V CA 1.888 64.222 62.300 0.058 0.000 1.015 610 V CB -0.853 31.103 31.823 0.222 0.000 0.642 610 V HN 0.442 nan 8.190 nan 0.000 0.446 611 A N -0.685 122.190 122.820 0.092 0.000 1.933 611 A HA -0.233 4.089 4.320 0.004 0.000 0.218 611 A C 2.318 179.829 177.584 -0.122 0.000 1.175 611 A CA 1.887 53.973 52.037 0.081 0.000 0.628 611 A CB -0.436 18.743 19.000 0.297 0.000 0.814 611 A HN 0.520 nan 8.150 nan 0.000 0.444 612 K N -0.354 119.928 120.400 -0.196 0.000 2.026 612 K HA -0.128 4.194 4.320 0.004 0.000 0.208 612 K C 1.909 178.295 176.600 -0.357 0.000 1.048 612 K CA 1.371 57.498 56.287 -0.266 0.000 0.929 612 K CB -0.149 32.206 32.500 -0.242 0.000 0.713 612 K HN 0.231 nan 8.250 nan 0.000 0.439 613 K N 0.461 120.551 120.400 -0.517 0.000 2.209 613 K HA -0.064 4.258 4.320 0.004 0.000 0.204 613 K C 1.868 177.950 176.600 -0.863 0.000 1.048 613 K CA 1.176 56.900 56.287 -0.938 0.000 0.940 613 K CB -0.093 31.395 32.500 -1.686 0.000 0.729 613 K HN 0.259 nan 8.250 nan 0.000 0.451 614 M N 0.250 119.558 119.600 -0.485 0.000 2.595 614 M HA -0.068 4.414 4.480 0.004 0.000 0.248 614 M C -0.276 175.916 176.300 -0.180 0.000 1.119 614 M CA 0.312 55.456 55.300 -0.260 0.000 1.079 614 M CB -0.180 32.363 32.600 -0.094 0.000 1.472 614 M HN 0.030 nan 8.290 nan 0.000 0.501 615 D N 1.563 121.837 120.400 -0.209 0.000 2.689 615 D HA -0.160 4.483 4.640 0.004 0.000 0.237 615 D C -0.808 175.434 176.300 -0.096 0.000 1.148 615 D CA 0.434 54.341 54.000 -0.155 0.000 0.656 615 D CB -0.903 39.818 40.800 -0.131 0.000 1.050 615 D HN 0.296 nan 8.370 nan 0.000 0.426 616 L N -0.090 121.084 121.223 -0.083 0.000 2.453 616 L HA 0.262 4.605 4.340 0.004 0.000 0.261 616 L C 1.071 177.887 176.870 -0.090 0.000 1.179 616 L CA -0.565 54.263 54.840 -0.020 0.000 0.813 616 L CB 0.413 42.527 42.059 0.092 0.000 1.110 616 L HN 0.068 nan 8.230 nan 0.000 0.466 617 D N 2.030 122.409 120.400 -0.034 0.000 2.344 617 D HA 0.108 4.750 4.640 0.004 0.000 0.253 617 D C 0.362 176.557 176.300 -0.174 0.000 1.255 617 D CA 0.285 54.241 54.000 -0.073 0.000 0.894 617 D CB 0.846 41.647 40.800 0.003 0.000 1.067 617 D HN 0.367 nan 8.370 nan 0.000 0.492 618 M N 2.826 122.178 119.600 -0.413 0.000 2.431 618 M HA 0.159 4.642 4.480 0.004 0.000 0.237 618 M C 1.697 177.760 176.300 -0.396 0.000 1.130 618 M CA -0.155 54.614 55.300 -0.885 0.000 1.002 618 M CB 0.520 32.423 32.600 -1.161 0.000 1.524 618 M HN 0.196 nan 8.290 nan 0.000 0.482 619 R N 1.852 122.254 120.500 -0.163 0.000 2.092 619 R HA -0.039 4.304 4.340 0.004 0.000 0.231 619 R C 0.301 176.628 176.300 0.045 0.000 1.119 619 R CA 0.964 57.032 56.100 -0.054 0.000 0.970 619 R CB -0.050 30.228 30.300 -0.038 0.000 0.864 619 R HN 0.341 nan 8.270 nan 0.000 0.440 620 K N -0.476 119.993 120.400 0.116 0.000 2.427 620 K HA 0.237 4.559 4.320 0.004 0.000 0.252 620 K C 0.350 177.125 176.600 0.292 0.000 0.931 620 K CA -0.413 55.975 56.287 0.169 0.000 0.793 620 K CB 1.952 34.514 32.500 0.103 0.000 1.211 620 K HN -0.148 nan 8.250 nan 0.000 0.426 621 T N -1.669 113.027 114.554 0.237 0.000 2.849 621 T HA -0.227 4.126 4.350 0.004 0.000 0.270 621 T C 1.810 176.551 174.700 0.069 0.000 1.066 621 T CA 1.736 63.917 62.100 0.135 0.000 1.130 621 T CB -0.509 68.379 68.868 0.034 0.000 0.864 621 T HN 0.670 nan 8.240 nan 0.000 0.481 622 S N 1.981 117.733 115.700 0.087 0.000 2.547 622 S HA -0.059 4.414 4.470 0.004 0.000 0.235 622 S C 2.103 176.749 174.600 0.077 0.000 0.980 622 S CA 0.771 59.007 58.200 0.060 0.000 0.941 622 S CB -0.876 62.354 63.200 0.049 0.000 0.763 622 S HN 0.777 nan 8.310 nan 0.000 0.532 623 S N 1.870 117.650 115.700 0.134 0.000 2.555 623 S HA 0.160 4.632 4.470 0.004 0.000 0.230 623 S C 1.001 175.677 174.600 0.126 0.000 0.978 623 S CA 0.371 58.657 58.200 0.144 0.000 0.934 623 S CB -1.075 62.250 63.200 0.208 0.000 0.766 623 S HN 0.668 nan 8.310 nan 0.000 0.533 624 L N 0.713 121.976 121.223 0.067 0.000 3.737 624 L HA -0.186 4.156 4.340 0.004 0.000 0.418 624 L C 1.691 178.564 176.870 0.006 0.000 1.216 624 L CA 0.716 55.541 54.840 -0.024 0.000 0.915 624 L CB -2.521 39.536 42.059 -0.005 0.000 1.834 624 L HN 0.745 nan 8.230 nan 0.000 0.943 625 W N 0.105 121.420 121.300 0.026 0.000 2.363 625 W HA -0.169 4.494 4.660 0.004 0.000 0.296 625 W C 1.739 178.280 176.519 0.037 0.000 1.212 625 W CA 1.403 58.765 57.345 0.027 0.000 1.260 625 W CB -0.698 28.770 29.460 0.013 0.000 1.131 625 W HN 0.279 nan 8.180 nan 0.000 0.530 626 K N 1.026 120.979 120.400 -0.744 0.000 2.057 626 K HA -0.165 4.157 4.320 0.004 0.000 0.207 626 K C 1.533 177.998 176.600 -0.225 0.000 1.049 626 K CA 2.381 58.268 56.287 -0.666 0.000 0.931 626 K CB -0.360 31.577 32.500 -0.938 0.000 0.714 626 K HN 0.068 nan 8.250 nan 0.000 0.440 627 D N 0.619 120.912 120.400 -0.179 0.000 2.117 627 D HA -0.143 4.499 4.640 0.004 0.000 0.198 627 D C 1.993 178.303 176.300 0.018 0.000 0.982 627 D CA 1.001 54.960 54.000 -0.067 0.000 0.828 627 D CB -0.015 40.751 40.800 -0.057 0.000 0.967 627 D HN 0.196 nan 8.370 nan 0.000 0.464 628 Q N 0.220 120.055 119.800 0.060 0.000 2.050 628 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 628 Q C 2.353 178.454 176.000 0.168 0.000 0.980 628 Q CA 1.350 57.228 55.803 0.124 0.000 0.840 628 Q CB -0.220 28.610 28.738 0.153 0.000 0.898 628 Q HN 0.316 nan 8.270 nan 0.000 0.424 629 A N 0.987 123.920 122.820 0.189 0.000 1.908 629 A HA -0.197 4.126 4.320 0.004 0.000 0.218 629 A C 2.064 179.770 177.584 0.203 0.000 1.181 629 A CA 1.233 53.410 52.037 0.234 0.000 0.627 629 A CB -0.695 18.465 19.000 0.266 0.000 0.818 629 A HN 0.343 nan 8.150 nan 0.000 0.445 630 L N -0.020 121.276 121.223 0.121 0.000 2.042 630 L HA -0.146 4.196 4.340 0.004 0.000 0.210 630 L C 2.412 179.340 176.870 0.096 0.000 1.076 630 L CA 2.033 56.924 54.840 0.086 0.000 0.749 630 L CB -0.525 41.540 42.059 0.011 0.000 0.893 630 L HN 0.171 nan 8.230 nan 0.000 0.432 631 V N -0.358 119.617 119.914 0.102 0.000 2.358 631 V HA -0.208 3.915 4.120 0.004 0.000 0.246 631 V C 2.607 178.785 176.094 0.141 0.000 1.047 631 V CA 1.678 64.042 62.300 0.106 0.000 1.035 631 V CB -0.686 31.200 31.823 0.105 0.000 0.658 631 V HN 0.447 nan 8.190 nan 0.000 0.452 632 E N 0.041 120.368 120.200 0.213 0.000 2.110 632 E HA -0.163 4.190 4.350 0.004 0.000 0.193 632 E C 2.135 178.877 176.600 0.236 0.000 0.988 632 E CA 1.288 57.867 56.400 0.299 0.000 0.804 632 E CB -0.313 29.646 29.700 0.432 0.000 0.745 632 E HN 0.578 nan 8.360 nan 0.000 0.458 633 I N 1.611 122.333 120.570 0.254 0.000 2.286 633 I HA -0.243 3.930 4.170 0.004 0.000 0.248 633 I C 2.121 178.299 176.117 0.103 0.000 1.115 633 I CA 0.821 62.274 61.300 0.254 0.000 1.392 633 I CB -0.232 37.984 38.000 0.359 0.000 1.065 633 I HN 0.055 nan 8.210 nan 0.000 0.418 634 N N 0.731 119.475 118.700 0.073 0.000 2.270 634 N HA -0.064 4.679 4.740 0.004 0.000 0.181 634 N C 1.999 177.501 175.510 -0.013 0.000 1.016 634 N CA 1.186 54.241 53.050 0.009 0.000 0.870 634 N CB 0.024 38.512 38.487 0.002 0.000 0.979 634 N HN 0.339 nan 8.380 nan 0.000 0.431 635 I N 1.457 122.015 120.570 -0.019 0.000 2.163 635 I HA -0.266 3.907 4.170 0.004 0.000 0.243 635 I C 2.462 178.476 176.117 -0.171 0.000 1.085 635 I CA 1.005 62.241 61.300 -0.106 0.000 1.347 635 I CB -0.263 37.635 38.000 -0.170 0.000 1.044 635 I HN 0.058 nan 8.210 nan 0.000 0.408 636 A N 0.286 122.969 122.820 -0.230 0.000 1.883 636 A HA -0.172 4.150 4.320 0.004 0.000 0.217 636 A C 2.437 179.989 177.584 -0.053 0.000 1.186 636 A CA 1.898 53.761 52.037 -0.289 0.000 0.624 636 A CB -1.054 17.459 19.000 -0.812 0.000 0.822 636 A HN 0.237 nan 8.150 nan 0.000 0.444 637 V N 0.009 119.912 119.914 -0.019 0.000 2.287 637 V HA -0.290 3.832 4.120 0.004 0.000 0.248 637 V C 2.609 178.710 176.094 0.011 0.000 1.053 637 V CA 2.172 64.479 62.300 0.011 0.000 1.027 637 V CB -0.778 30.961 31.823 -0.141 0.000 0.646 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.528 119.680 121.223 -0.024 0.000 2.017 638 L HA -0.204 4.138 4.340 0.004 0.000 0.208 638 L C 2.486 179.408 176.870 0.087 0.000 1.073 638 L CA 1.984 56.829 54.840 0.008 0.000 0.745 638 L CB -0.752 41.307 42.059 0.001 0.000 0.894 638 L HN 0.400 nan 8.230 nan 0.000 0.432 639 Y N 0.613 120.871 120.300 -0.070 0.000 2.165 639 Y HA -0.296 4.256 4.550 0.004 0.000 0.286 639 Y C 2.742 178.634 175.900 -0.013 0.000 1.155 639 Y CA 1.702 59.753 58.100 -0.083 0.000 1.164 639 Y CB -0.343 38.001 38.460 -0.194 0.000 0.978 639 Y HN 0.091 nan 8.280 nan 0.000 0.513 640 S N 0.049 115.729 115.700 -0.032 0.000 2.356 640 S HA -0.159 4.314 4.470 0.004 0.000 0.223 640 S C 1.805 176.390 174.600 -0.025 0.000 1.032 640 S CA 1.446 59.601 58.200 -0.074 0.000 1.005 640 S CB -0.773 62.492 63.200 0.108 0.000 0.867 640 S HN 0.415 nan 8.310 nan 0.000 0.449 641 F N 2.039 121.934 119.950 -0.091 0.000 2.102 641 F HA -0.119 4.410 4.527 0.004 0.000 0.298 641 F C 2.700 178.445 175.800 -0.091 0.000 1.105 641 F CA 1.173 59.140 58.000 -0.056 0.000 1.239 641 F CB -0.866 38.128 39.000 -0.009 0.000 0.991 641 F HN 0.208 nan 8.300 nan 0.000 0.474 642 Q N -0.507 119.339 119.800 0.076 0.000 2.061 642 Q HA -0.187 4.156 4.340 0.004 0.000 0.204 642 Q C 2.363 178.295 176.000 -0.113 0.000 0.984 642 Q CA 2.039 57.830 55.803 -0.021 0.000 0.846 642 Q CB -0.447 28.281 28.738 -0.016 0.000 0.902 642 Q HN 0.275 nan 8.270 nan 0.000 0.421 643 S N 1.000 116.556 115.700 -0.239 0.000 2.382 643 S HA -0.132 4.340 4.470 0.004 0.000 0.228 643 S C 0.989 175.476 174.600 -0.187 0.000 1.027 643 S CA 1.332 59.358 58.200 -0.289 0.000 0.991 643 S CB -0.124 62.758 63.200 -0.530 0.000 0.823 643 S HN 0.327 nan 8.310 nan 0.000 0.469 644 D N 0.590 120.886 120.400 -0.173 0.000 2.340 644 D HA 0.141 4.784 4.640 0.004 0.000 0.220 644 D C 0.054 176.283 176.300 -0.120 0.000 1.039 644 D CA 0.126 54.037 54.000 -0.149 0.000 0.866 644 D CB -0.061 40.625 40.800 -0.189 0.000 0.913 644 D HN 0.309 nan 8.370 nan 0.000 0.523 645 K N -0.516 119.826 120.400 -0.096 0.000 3.096 645 K HA -0.139 4.184 4.320 0.004 0.000 0.266 645 K C -0.791 175.770 176.600 -0.065 0.000 1.043 645 K CA 0.105 56.349 56.287 -0.072 0.000 0.758 645 K CB -1.778 30.681 32.500 -0.068 0.000 1.260 645 K HN 0.031 nan 8.250 nan 0.000 0.481 646 V N 1.332 121.212 119.914 -0.056 0.000 2.398 646 V HA 0.126 4.249 4.120 0.004 0.000 0.286 646 V C 0.822 176.990 176.094 0.122 0.000 1.026 646 V CA -0.650 61.640 62.300 -0.016 0.000 0.868 646 V CB 1.833 33.547 31.823 -0.181 0.000 0.982 646 V HN 0.234 nan 8.190 nan 0.000 0.443 647 T N 6.656 121.245 114.554 0.058 0.000 2.905 647 T HA 0.341 4.693 4.350 0.004 0.000 0.299 647 T C -0.234 174.556 174.700 0.150 0.000 1.024 647 T CA 0.978 63.048 62.100 -0.050 0.000 1.151 647 T CB -0.018 68.671 68.868 -0.298 0.000 0.987 647 T HN 0.559 nan 8.240 nan 0.000 0.535 648 I N 2.519 123.129 120.570 0.066 0.000 3.004 648 I HA 0.633 4.805 4.170 0.004 0.000 0.305 648 I C -1.482 174.690 176.117 0.091 0.000 1.312 648 I CA -0.990 60.392 61.300 0.137 0.000 0.992 648 I CB 2.020 40.035 38.000 0.026 0.000 1.282 648 I HN 0.431 nan 8.210 nan 0.000 0.449 649 V N 4.764 124.786 119.914 0.181 0.000 2.656 649 V HA 0.492 4.615 4.120 0.004 0.000 0.307 649 V C -1.183 174.971 176.094 0.101 0.000 1.051 649 V CA -0.300 62.096 62.300 0.159 0.000 0.893 649 V CB 2.218 34.218 31.823 0.294 0.000 0.999 649 V HN 0.872 nan 8.190 nan 0.000 0.426 650 D N 3.759 124.195 120.400 0.061 0.000 2.354 650 D HA 0.202 4.844 4.640 0.004 0.000 0.247 650 D C 1.192 177.489 176.300 -0.005 0.000 1.138 650 D CA 0.106 54.120 54.000 0.024 0.000 0.958 650 D CB 0.512 41.301 40.800 -0.018 0.000 1.144 650 D HN 0.729 nan 8.370 nan 0.000 0.458 651 H N -0.102 118.889 119.070 -0.131 0.000 2.495 651 H HA -0.101 4.457 4.556 0.004 0.000 0.287 651 H C 0.891 176.105 175.328 -0.190 0.000 1.033 651 H CA 1.095 57.034 56.048 -0.182 0.000 1.307 651 H CB -0.480 29.125 29.762 -0.263 0.000 1.401 651 H HN 0.516 nan 8.280 nan 0.000 0.555 652 H N 0.831 119.717 119.070 -0.307 0.000 2.307 652 H HA -0.066 4.492 4.556 0.004 0.000 0.303 652 H C 2.458 177.769 175.328 -0.029 0.000 1.073 652 H CA 1.338 57.296 56.048 -0.150 0.000 1.338 652 H CB -0.242 29.399 29.762 -0.202 0.000 1.389 652 H HN 0.380 nan 8.280 nan 0.000 0.503 653 S N 0.684 116.442 115.700 0.097 0.000 2.359 653 S HA -0.163 4.310 4.470 0.004 0.000 0.224 653 S C 2.435 177.107 174.600 0.120 0.000 1.035 653 S CA 1.354 59.612 58.200 0.097 0.000 1.018 653 S CB -0.340 62.909 63.200 0.081 0.000 0.876 653 S HN 0.478 nan 8.310 nan 0.000 0.448 654 A N 0.713 123.605 122.820 0.120 0.000 1.902 654 A HA -0.072 4.250 4.320 0.004 0.000 0.217 654 A C 2.485 180.175 177.584 0.176 0.000 1.181 654 A CA 2.382 54.512 52.037 0.155 0.000 0.623 654 A CB -1.552 17.530 19.000 0.138 0.000 0.818 654 A HN 0.800 nan 8.150 nan 0.000 0.443 655 T N -2.273 112.370 114.554 0.149 0.000 2.942 655 T HA -0.086 4.267 4.350 0.004 0.000 0.265 655 T C 1.735 176.567 174.700 0.221 0.000 1.062 655 T CA 1.314 63.528 62.100 0.189 0.000 1.139 655 T CB -0.278 68.669 68.868 0.132 0.000 0.883 655 T HN 0.615 nan 8.240 nan 0.000 0.468 656 E N 1.279 121.580 120.200 0.168 0.000 2.085 656 E HA -0.147 4.206 4.350 0.004 0.000 0.194 656 E C 2.271 178.956 176.600 0.142 0.000 0.994 656 E CA 1.382 57.867 56.400 0.142 0.000 0.801 656 E CB -0.245 29.520 29.700 0.109 0.000 0.743 656 E HN 0.525 nan 8.360 nan 0.000 0.453 657 S N 0.067 115.861 115.700 0.157 0.000 2.383 657 S HA -0.130 4.342 4.470 0.004 0.000 0.227 657 S C 1.474 176.184 174.600 0.184 0.000 1.026 657 S CA 0.955 59.246 58.200 0.152 0.000 0.981 657 S CB -0.414 62.880 63.200 0.156 0.000 0.818 657 S HN 0.385 nan 8.310 nan 0.000 0.472 658 F N 2.371 122.392 119.950 0.118 0.000 2.134 658 F HA -0.095 4.434 4.527 0.004 0.000 0.299 658 F C 1.834 177.736 175.800 0.170 0.000 1.097 658 F CA 1.084 59.175 58.000 0.151 0.000 1.264 658 F CB -0.221 38.850 39.000 0.119 0.000 1.001 658 F HN 0.101 nan 8.300 nan 0.000 0.479 659 I N 0.450 121.058 120.570 0.063 0.000 2.315 659 I HA -0.243 3.930 4.170 0.004 0.000 0.248 659 I C 2.209 178.280 176.117 -0.077 0.000 1.117 659 I CA 1.339 62.626 61.300 -0.022 0.000 1.404 659 I CB -1.115 36.943 38.000 0.096 0.000 1.071 659 I HN 0.216 nan 8.210 nan 0.000 0.419 660 K N -0.344 120.049 120.400 -0.011 0.000 2.057 660 K HA -0.239 4.084 4.320 0.004 0.000 0.207 660 K C 2.164 178.749 176.600 -0.024 0.000 1.049 660 K CA 1.457 57.742 56.287 -0.004 0.000 0.931 660 K CB -0.365 32.156 32.500 0.036 0.000 0.714 660 K HN 0.307 nan 8.250 nan 0.000 0.440 661 H N 1.191 120.182 119.070 -0.133 0.000 2.290 661 H HA -0.102 4.457 4.556 0.004 0.000 0.298 661 H C 2.067 177.263 175.328 -0.219 0.000 1.087 661 H CA 2.155 58.109 56.048 -0.156 0.000 1.291 661 H CB -0.117 29.544 29.762 -0.169 0.000 1.369 661 H HN 0.069 nan 8.280 nan 0.000 0.492 662 M N 0.263 119.536 119.600 -0.545 0.000 2.080 662 M HA -0.197 4.285 4.480 0.004 0.000 0.260 662 M C 1.893 178.116 176.300 -0.129 0.000 1.068 662 M CA 2.248 57.266 55.300 -0.469 0.000 1.109 662 M CB -0.110 32.207 32.600 -0.472 0.000 1.342 662 M HN 0.487 nan 8.290 nan 0.000 0.405 663 E N -0.012 120.118 120.200 -0.116 0.000 2.110 663 E HA -0.237 4.115 4.350 0.004 0.000 0.193 663 E C 1.689 178.283 176.600 -0.011 0.000 0.988 663 E CA 1.502 57.873 56.400 -0.048 0.000 0.804 663 E CB -0.359 29.300 29.700 -0.069 0.000 0.745 663 E HN 0.586 nan 8.360 nan 0.000 0.458 664 N N 0.906 119.566 118.700 -0.067 0.000 2.120 664 N HA -0.173 4.569 4.740 0.004 0.000 0.188 664 N C 1.684 177.153 175.510 -0.069 0.000 1.024 664 N CA 1.106 54.126 53.050 -0.050 0.000 0.852 664 N CB 0.110 38.574 38.487 -0.039 0.000 1.003 664 N HN 0.063 nan 8.380 nan 0.000 0.424 665 E N -0.445 119.645 120.200 -0.184 0.000 2.077 665 E HA -0.186 4.167 4.350 0.004 0.000 0.193 665 E C 1.824 178.349 176.600 -0.126 0.000 0.989 665 E CA 0.919 57.188 56.400 -0.218 0.000 0.800 665 E CB -0.502 28.942 29.700 -0.426 0.000 0.746 665 E HN 0.544 nan 8.360 nan 0.000 0.452 666 Y N 1.298 121.522 120.300 -0.127 0.000 2.128 666 Y HA -0.212 4.341 4.550 0.004 0.000 0.284 666 Y C 2.646 178.523 175.900 -0.038 0.000 1.154 666 Y CA 1.739 59.804 58.100 -0.057 0.000 1.149 666 Y CB -0.198 38.235 38.460 -0.044 0.000 0.976 666 Y HN 0.005 nan 8.280 nan 0.000 0.505 667 R N -1.451 119.113 120.500 0.107 0.000 2.073 667 R HA -0.161 4.182 4.340 0.004 0.000 0.234 667 R C 2.084 178.397 176.300 0.021 0.000 1.134 667 R CA 1.754 57.885 56.100 0.053 0.000 0.952 667 R CB -0.853 29.465 30.300 0.029 0.000 0.850 667 R HN 0.331 nan 8.270 nan 0.000 0.433 668 C N -0.924 118.378 119.300 0.003 0.000 2.590 668 C HA 0.220 4.683 4.460 0.004 0.000 0.272 668 C C 2.175 177.156 174.990 -0.015 0.000 1.338 668 C CA -0.260 58.758 59.018 0.001 0.000 1.746 668 C CB -0.420 27.329 27.740 0.015 0.000 2.020 668 C HN 0.430 nan 8.230 nan 0.000 0.531 669 R N 0.019 120.491 120.500 -0.046 0.000 2.419 669 R HA 0.254 4.596 4.340 0.004 0.000 0.235 669 R C 1.495 177.743 176.300 -0.087 0.000 0.899 669 R CA 0.848 56.906 56.100 -0.070 0.000 1.048 669 R CB 0.360 30.593 30.300 -0.112 0.000 1.182 669 R HN 0.452 nan 8.270 nan 0.000 0.544 670 G N -0.124 108.624 108.800 -0.086 0.000 2.159 670 G HA2 -0.189 3.774 3.960 0.004 0.000 0.256 670 G HA3 -0.189 3.774 3.960 0.004 0.000 0.256 670 G C 0.118 174.875 174.900 -0.239 0.000 0.977 670 G CA 0.095 45.145 45.100 -0.084 0.000 0.652 670 G HN 0.771 nan 8.290 nan 0.000 0.531 671 G N -2.465 106.059 108.800 -0.461 0.000 2.325 671 G HA2 0.535 4.497 3.960 0.004 0.000 0.297 671 G HA3 0.535 4.497 3.960 0.004 0.000 0.297 671 G C -0.921 173.627 174.900 -0.585 0.000 1.448 671 G CA 0.319 44.939 45.100 -0.800 0.000 0.838 671 G HN 1.734 nan 8.290 nan 0.000 0.579 672 C N 2.621 121.620 119.300 -0.502 0.000 3.171 672 C HA 0.636 5.099 4.460 0.004 0.000 0.336 672 C C -2.420 172.487 174.990 -0.139 0.000 1.035 672 C CA -1.305 57.576 59.018 -0.229 0.000 1.361 672 C CB 0.350 27.993 27.740 -0.161 0.000 1.804 672 C HN 0.656 nan 8.230 nan 0.000 0.535 673 P HA 0.410 nan 4.420 nan 0.000 0.268 673 P C -0.570 176.635 177.300 -0.158 0.000 1.205 673 P CA 0.600 63.366 63.100 -0.557 0.000 0.771 673 P CB 1.121 32.223 31.700 -0.998 0.000 0.858 674 A N 1.864 124.653 122.820 -0.052 0.000 2.547 674 A HA 0.422 4.744 4.320 0.004 0.000 0.297 674 A C -1.342 176.296 177.584 0.090 0.000 1.056 674 A CA -0.533 51.557 52.037 0.088 0.000 0.688 674 A CB 1.341 20.513 19.000 0.287 0.000 1.282 674 A HN 0.447 nan 8.150 nan 0.000 0.400 675 D N 1.648 122.093 120.400 0.075 0.000 2.454 675 D HA 0.188 4.830 4.640 0.004 0.000 0.225 675 D C 0.719 177.169 176.300 0.251 0.000 1.081 675 D CA -0.490 53.591 54.000 0.136 0.000 0.864 675 D CB 0.423 41.243 40.800 0.034 0.000 1.040 675 D HN 0.584 nan 8.370 nan 0.000 0.517 676 W N 4.048 125.394 121.300 0.077 0.000 2.338 676 W HA -0.236 4.427 4.660 0.004 0.000 0.304 676 W C 1.608 178.175 176.519 0.080 0.000 1.212 676 W CA 1.030 58.410 57.345 0.057 0.000 1.264 676 W CB 0.113 29.583 29.460 0.017 0.000 1.142 676 W HN 0.299 nan 8.180 nan 0.000 0.512 677 V N -0.178 120.078 119.914 0.570 0.000 2.380 677 V HA -0.336 3.786 4.120 0.004 0.000 0.251 677 V C 1.554 177.784 176.094 0.227 0.000 1.063 677 V CA 2.239 64.808 62.300 0.448 0.000 1.055 677 V CB -0.962 31.120 31.823 0.432 0.000 0.657 677 V HN 0.325 nan 8.190 nan 0.000 0.455 678 W N -1.628 119.686 121.300 0.022 0.000 2.630 678 W HA 0.239 4.902 4.660 0.004 0.000 0.271 678 W C 2.200 178.635 176.519 -0.139 0.000 1.244 678 W CA -0.097 57.224 57.345 -0.039 0.000 1.353 678 W CB -0.196 29.259 29.460 -0.009 0.000 1.080 678 W HN 0.071 nan 8.180 nan 0.000 0.594 679 I N -0.078 120.496 120.570 0.007 0.000 2.286 679 I HA -0.084 4.088 4.170 0.004 0.000 0.245 679 I C 0.652 176.596 176.117 -0.288 0.000 1.104 679 I CA 0.836 62.006 61.300 -0.217 0.000 1.397 679 I CB -1.410 36.395 38.000 -0.326 0.000 1.072 679 I HN -0.412 nan 8.210 nan 0.000 0.417 680 V N 3.992 123.640 119.914 -0.443 0.000 2.529 680 V HA 0.055 4.178 4.120 0.004 0.000 0.292 680 V C -1.884 174.041 176.094 -0.281 0.000 1.028 680 V CA -0.971 61.034 62.300 -0.491 0.000 1.074 680 V CB 0.091 31.308 31.823 -1.010 0.000 0.958 680 V HN 0.123 nan 8.190 nan 0.000 0.481 681 P HA 0.129 nan 4.420 nan 0.000 0.269 681 P C -1.889 175.295 177.300 -0.194 0.000 1.215 681 P CA -1.141 61.851 63.100 -0.181 0.000 0.780 681 P CB 0.042 31.642 31.700 -0.166 0.000 0.898 682 P HA 0.021 nan 4.420 nan 0.000 0.245 682 P C 0.006 177.201 177.300 -0.175 0.000 1.212 682 P CA 1.062 64.054 63.100 -0.180 0.000 0.774 682 P CB 0.071 31.658 31.700 -0.188 0.000 0.999 683 M N -4.814 114.645 119.600 -0.236 0.000 2.593 683 M HA 0.535 5.018 4.480 0.004 0.000 0.290 683 M C -0.209 175.986 176.300 -0.175 0.000 1.244 683 M CA -0.702 54.477 55.300 -0.203 0.000 0.857 683 M CB 1.913 34.369 32.600 -0.240 0.000 1.738 683 M HN -0.383 nan 8.290 nan 0.000 0.461 684 S N 0.215 115.867 115.700 -0.081 0.000 3.533 684 S HA -0.180 4.293 4.470 0.004 0.000 0.347 684 S C 1.078 175.666 174.600 -0.020 0.000 1.101 684 S CA 0.840 59.034 58.200 -0.009 0.000 1.009 684 S CB -1.952 61.321 63.200 0.120 0.000 0.916 684 S HN 1.171 nan 8.310 nan 0.000 0.496 685 G N 1.588 110.349 108.800 -0.065 0.000 2.491 685 G HA2 -0.288 3.674 3.960 0.004 0.000 0.218 685 G HA3 -0.288 3.674 3.960 0.004 0.000 0.218 685 G C 1.416 176.240 174.900 -0.126 0.000 1.180 685 G CA 1.414 46.493 45.100 -0.035 0.000 0.774 685 G HN 0.795 nan 8.290 nan 0.000 0.562 686 S N 0.621 116.014 115.700 -0.512 0.000 2.447 686 S HA -0.048 4.424 4.470 0.004 0.000 0.233 686 S C 2.237 176.768 174.600 -0.116 0.000 1.006 686 S CA 1.139 58.832 58.200 -0.845 0.000 0.957 686 S CB -0.377 62.209 63.200 -1.022 0.000 0.773 686 S HN 0.585 nan 8.310 nan 0.000 0.507 687 I N 0.910 121.473 120.570 -0.012 0.000 3.735 687 I HA 0.257 4.429 4.170 0.004 0.000 0.310 687 I C 0.526 176.753 176.117 0.183 0.000 1.270 687 I CA -0.179 61.181 61.300 0.101 0.000 1.207 687 I CB -0.547 37.508 38.000 0.091 0.000 1.013 687 I HN 0.183 nan 8.210 nan 0.000 0.452 688 T N -1.563 113.103 114.554 0.187 0.000 2.929 688 T HA 0.460 4.812 4.350 0.004 0.000 0.284 688 T C -1.669 173.172 174.700 0.235 0.000 1.014 688 T CA -1.887 60.338 62.100 0.208 0.000 1.051 688 T CB 1.522 70.480 68.868 0.149 0.000 1.028 688 T HN -0.049 nan 8.240 nan 0.000 0.485 689 P HA 0.044 nan 4.420 nan 0.000 0.242 689 P C 1.473 178.928 177.300 0.259 0.000 1.197 689 P CA 0.234 63.475 63.100 0.236 0.000 0.765 689 P CB -0.257 31.549 31.700 0.178 0.000 0.936 690 V N -5.091 114.952 119.914 0.216 0.000 2.878 690 V HA -0.032 4.090 4.120 0.004 0.000 0.250 690 V C 2.275 178.448 176.094 0.132 0.000 1.075 690 V CA 0.365 62.764 62.300 0.165 0.000 1.096 690 V CB -1.917 29.937 31.823 0.052 0.000 0.724 690 V HN -0.124 nan 8.190 nan 0.000 0.467 691 F N 2.459 122.404 119.950 -0.009 0.000 2.091 691 F HA -0.210 4.319 4.527 0.003 0.000 0.299 691 F C 2.223 178.170 175.800 0.246 0.000 1.103 691 F CA 2.538 60.541 58.000 0.005 0.000 1.228 691 F CB -0.264 38.678 39.000 -0.097 0.000 0.984 691 F HN 0.281 nan 8.300 nan 0.000 0.477 692 H N -1.561 117.833 119.070 0.539 0.000 2.533 692 H HA 0.137 4.695 4.556 0.004 0.000 0.271 692 H C 0.164 175.739 175.328 0.412 0.000 1.000 692 H CA 0.073 56.404 56.048 0.472 0.000 1.149 692 H CB -0.156 29.875 29.762 0.447 0.000 1.375 692 H HN 0.144 nan 8.280 nan 0.000 0.582 693 Q N 1.955 122.021 119.800 0.444 0.000 2.322 693 Q HA 0.116 4.458 4.340 0.004 0.000 0.256 693 Q C -0.626 175.601 176.000 0.380 0.000 0.960 693 Q CA -0.335 55.676 55.803 0.346 0.000 0.934 693 Q CB 0.499 29.405 28.738 0.281 0.000 1.200 693 Q HN 0.354 nan 8.270 nan 0.000 0.435 694 E N 3.628 124.005 120.200 0.295 0.000 2.392 694 E HA 0.215 4.568 4.350 0.004 0.000 0.264 694 E C -0.512 176.232 176.600 0.240 0.000 1.024 694 E CA 0.320 56.867 56.400 0.245 0.000 0.903 694 E CB 0.766 30.589 29.700 0.205 0.000 0.963 694 E HN 0.605 nan 8.360 nan 0.000 0.432 695 M N 2.379 122.130 119.600 0.250 0.000 2.619 695 M HA 0.430 4.912 4.480 0.004 0.000 0.297 695 M C -1.009 175.417 176.300 0.210 0.000 1.229 695 M CA -0.719 54.742 55.300 0.267 0.000 0.860 695 M CB 1.740 34.533 32.600 0.321 0.000 1.741 695 M HN 0.225 nan 8.290 nan 0.000 0.462 696 L N 1.454 122.809 121.223 0.220 0.000 2.322 696 L HA 0.511 4.853 4.340 0.004 0.000 0.281 696 L C -0.570 176.370 176.870 0.116 0.000 1.014 696 L CA -0.429 54.537 54.840 0.211 0.000 0.815 696 L CB 1.623 43.878 42.059 0.326 0.000 1.247 696 L HN 0.705 nan 8.230 nan 0.000 0.421 697 N N 2.896 121.664 118.700 0.114 0.000 2.424 697 N HA 0.544 5.287 4.740 0.004 0.000 0.271 697 N C -1.703 173.873 175.510 0.110 0.000 0.985 697 N CA -0.397 52.658 53.050 0.009 0.000 0.921 697 N CB 1.255 39.767 38.487 0.041 0.000 1.149 697 N HN 0.495 nan 8.380 nan 0.000 0.492 698 Y N 0.011 120.328 120.300 0.028 0.000 2.656 698 Y HA 0.465 5.017 4.550 0.004 0.000 0.334 698 Y C -1.427 174.472 175.900 -0.001 0.000 1.179 698 Y CA -1.353 56.758 58.100 0.018 0.000 1.050 698 Y CB 0.801 39.282 38.460 0.035 0.000 1.308 698 Y HN 0.207 nan 8.280 nan 0.000 0.456 699 R N 2.079 122.708 120.500 0.214 0.000 2.265 699 R HA 0.657 4.999 4.340 0.004 0.000 0.328 699 R C -1.374 175.000 176.300 0.123 0.000 0.969 699 R CA -0.588 55.564 56.100 0.087 0.000 0.832 699 R CB 1.227 31.550 30.300 0.039 0.000 1.139 699 R HN 0.636 nan 8.270 nan 0.000 0.457 700 L N 2.131 123.397 121.223 0.072 0.000 2.331 700 L HA 0.534 4.877 4.340 0.004 0.000 0.275 700 L C 0.485 177.359 176.870 0.006 0.000 1.022 700 L CA -0.826 54.051 54.840 0.062 0.000 0.812 700 L CB 2.123 44.219 42.059 0.062 0.000 1.257 700 L HN 0.645 nan 8.230 nan 0.000 0.435 701 T N -0.637 113.928 114.554 0.019 0.000 2.925 701 T HA 0.583 4.936 4.350 0.004 0.000 0.285 701 T C -2.595 172.135 174.700 0.051 0.000 1.021 701 T CA -2.216 59.886 62.100 0.004 0.000 1.042 701 T CB 1.616 70.492 68.868 0.014 0.000 1.037 701 T HN 0.198 nan 8.240 nan 0.000 0.481 702 P HA 0.297 nan 4.420 nan 0.000 0.268 702 P C -0.572 176.620 177.300 -0.180 0.000 1.208 702 P CA -0.155 62.893 63.100 -0.086 0.000 0.777 702 P CB 0.466 32.102 31.700 -0.106 0.000 0.875 703 S N 0.238 115.780 115.700 -0.264 0.000 2.579 703 S HA 0.642 5.115 4.470 0.004 0.000 0.272 703 S C -1.203 173.137 174.600 -0.434 0.000 1.141 703 S CA -0.855 57.166 58.200 -0.298 0.000 0.843 703 S CB 0.747 63.859 63.200 -0.146 0.000 1.122 703 S HN 0.128 nan 8.310 nan 0.000 0.468 704 F N 1.327 121.195 119.950 -0.135 0.000 2.404 704 F HA 0.619 5.149 4.527 0.004 0.000 0.339 704 F C 0.925 176.616 175.800 -0.183 0.000 1.105 704 F CA -0.269 57.649 58.000 -0.137 0.000 1.087 704 F CB 1.179 40.068 39.000 -0.185 0.000 1.143 704 F HN 0.483 nan 8.300 nan 0.000 0.491 705 E N 1.899 122.126 120.200 0.044 0.000 2.369 705 E HA 0.273 4.626 4.350 0.004 0.000 0.270 705 E C -1.257 175.297 176.600 -0.076 0.000 0.909 705 E CA -0.934 55.406 56.400 -0.100 0.000 0.775 705 E CB 1.943 31.626 29.700 -0.028 0.000 1.270 705 E HN 0.499 nan 8.360 nan 0.000 0.445 706 Y N 0.932 121.251 120.300 0.031 0.000 2.379 706 Y HA 0.115 4.667 4.550 0.004 0.000 0.337 706 Y C 1.096 176.991 175.900 -0.009 0.000 1.238 706 Y CA -0.109 57.996 58.100 0.008 0.000 1.405 706 Y CB 0.881 39.336 38.460 -0.007 0.000 1.310 706 Y HN 0.267 nan 8.280 nan 0.000 0.569 707 Q N 1.139 121.029 119.800 0.150 0.000 2.456 707 Q HA 0.561 4.904 4.340 0.004 0.000 0.284 707 Q C -3.055 172.905 176.000 -0.067 0.000 1.061 707 Q CA -2.576 53.242 55.803 0.025 0.000 0.799 707 Q CB 1.499 30.235 28.738 -0.004 0.000 1.445 707 Q HN 0.304 nan 8.270 nan 0.000 0.411 708 P HA 0.067 nan 4.420 nan 0.000 0.268 708 P C -0.890 176.181 177.300 -0.382 0.000 1.205 708 P CA -0.012 62.958 63.100 -0.217 0.000 0.771 708 P CB 0.369 31.956 31.700 -0.188 0.000 0.858 709 D N 3.872 123.928 120.400 -0.572 0.000 2.488 709 D HA -0.030 4.613 4.640 0.004 0.000 0.238 709 D C -1.225 174.393 176.300 -1.137 0.000 1.138 709 D CA -0.728 52.636 54.000 -1.061 0.000 0.873 709 D CB 0.402 40.179 40.800 -1.706 0.000 1.183 709 D HN 0.258 nan 8.370 nan 0.000 0.458 710 P HA -0.082 nan 4.420 nan 0.000 0.225 710 P C 1.364 178.103 177.300 -0.934 0.000 1.156 710 P CA 0.758 63.244 63.100 -1.024 0.000 0.787 710 P CB -0.134 30.718 31.700 -1.412 0.000 0.802 711 W N 0.341 121.156 121.300 -0.807 0.000 2.468 711 W HA 0.036 4.699 4.660 0.004 0.000 0.262 711 W C 1.309 177.831 176.519 0.004 0.000 1.241 711 W CA 0.366 57.566 57.345 -0.242 0.000 1.232 711 W CB -2.145 27.364 29.460 0.082 0.000 1.124 711 W HN -0.165 nan 8.180 nan 0.000 0.597 712 N N 0.425 118.985 118.700 -0.232 0.000 2.354 712 N HA -0.078 4.664 4.740 0.004 0.000 0.179 712 N C 1.673 177.168 175.510 -0.026 0.000 1.021 712 N CA 2.320 55.329 53.050 -0.069 0.000 0.887 712 N CB -0.376 37.997 38.487 -0.190 0.000 0.974 712 N HN 0.519 nan 8.380 nan 0.000 0.437 713 T N -3.705 110.797 114.554 -0.087 0.000 2.964 713 T HA 0.047 4.399 4.350 0.004 0.000 0.249 713 T C 0.668 175.363 174.700 -0.008 0.000 1.000 713 T CA -0.246 61.821 62.100 -0.054 0.000 0.992 713 T CB -0.263 68.544 68.868 -0.103 0.000 1.087 713 T HN 0.055 nan 8.240 nan 0.000 0.489 714 H N 1.828 120.829 119.070 -0.114 0.000 3.094 714 H HA 0.312 4.870 4.556 0.004 0.000 0.320 714 H C -0.469 174.802 175.328 -0.094 0.000 1.000 714 H CA 0.054 56.022 56.048 -0.133 0.000 1.413 714 H CB 0.292 29.952 29.762 -0.170 0.000 1.405 714 H HN 0.088 nan 8.280 nan 0.000 0.586 715 V N 7.578 127.077 119.914 -0.693 0.000 2.339 715 V HA -0.007 4.116 4.120 0.004 0.000 0.261 715 V C -0.199 175.474 176.094 -0.701 0.000 1.058 715 V CA -0.415 61.607 62.300 -0.462 0.000 0.897 715 V CB -0.591 31.068 31.823 -0.274 0.000 1.052 715 V HN 0.733 nan 8.190 nan 0.000 0.480 716 W N 5.426 126.572 121.300 -0.257 0.000 2.251 716 W HA 0.215 4.877 4.660 0.004 0.000 0.327 716 W C 1.471 177.959 176.519 -0.052 0.000 1.361 716 W CA -0.315 56.994 57.345 -0.060 0.000 1.234 716 W CB 0.596 30.108 29.460 0.088 0.000 1.212 716 W HN 0.495 nan 8.180 nan 0.000 0.557 717 K N 2.784 123.300 120.400 0.193 0.000 2.284 717 K HA 0.321 4.643 4.320 0.004 0.000 0.198 717 K C 0.987 177.674 176.600 0.145 0.000 1.048 717 K CA 0.807 57.162 56.287 0.113 0.000 0.987 717 K CB 0.207 32.745 32.500 0.063 0.000 0.800 717 K HN 0.734 nan 8.250 nan 0.000 0.486 718 G N 0.000 108.936 108.800 0.226 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.191 45.100 0.152 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925