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 3n65_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNHRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.603 176.300 0.506 0.000 0.893 299 R CA 0.000 56.276 56.100 0.293 0.000 0.921 299 R CB 0.000 30.457 30.300 0.261 0.000 0.687 300 F N 2.905 122.922 119.950 0.111 0.000 2.412 300 F HA 0.467 4.901 4.527 -0.155 0.000 0.348 300 F C 0.286 176.145 175.800 0.097 0.000 1.102 300 F CA -0.202 57.884 58.000 0.142 0.000 1.196 300 F CB 0.766 39.807 39.000 0.068 0.000 1.144 300 F HN -0.017 nan 8.300 nan 0.000 0.541 301 L N 3.790 125.156 121.223 0.238 0.000 2.362 301 L HA 0.479 4.726 4.340 -0.156 0.000 0.271 301 L C -0.272 176.654 176.870 0.093 0.000 1.002 301 L CA -0.935 53.952 54.840 0.078 0.000 0.818 301 L CB 2.134 44.116 42.059 -0.129 0.000 1.298 301 L HN 0.461 nan 8.230 nan 0.000 0.420 302 K N 2.416 122.851 120.400 0.059 0.000 2.138 302 K HA 0.624 4.851 4.320 -0.156 0.000 0.263 302 K C -0.950 175.658 176.600 0.013 0.000 0.965 302 K CA -0.672 55.635 56.287 0.033 0.000 0.868 302 K CB 2.603 35.110 32.500 0.011 0.000 1.083 302 K HN 0.418 nan 8.250 nan 0.000 0.443 303 V N -0.340 119.556 119.914 -0.029 0.000 2.540 303 V HA 0.528 4.554 4.120 -0.156 0.000 0.302 303 V C -0.595 175.427 176.094 -0.120 0.000 1.035 303 V CA -0.984 61.291 62.300 -0.041 0.000 0.873 303 V CB 1.497 33.306 31.823 -0.022 0.000 0.992 303 V HN 0.731 nan 8.190 nan 0.000 0.428 304 K N 3.633 123.962 120.400 -0.118 0.000 2.207 304 K HA 0.444 4.671 4.320 -0.156 0.000 0.255 304 K C -0.606 175.852 176.600 -0.235 0.000 0.941 304 K CA -0.687 55.429 56.287 -0.286 0.000 0.825 304 K CB 1.589 33.751 32.500 -0.564 0.000 1.119 304 K HN 0.892 nan 8.250 nan 0.000 0.430 305 N N 3.904 122.466 118.700 -0.230 0.000 2.426 305 N HA 0.081 4.727 4.740 -0.156 0.000 0.257 305 N C -0.288 175.135 175.510 -0.145 0.000 1.002 305 N CA -0.277 52.733 53.050 -0.066 0.000 0.942 305 N CB 0.480 38.966 38.487 -0.002 0.000 1.112 305 N HN 0.679 nan 8.380 nan 0.000 0.499 306 W N 2.082 123.460 121.300 0.130 0.000 2.800 306 W HA 0.127 4.693 4.660 -0.156 0.000 0.249 306 W C 2.046 178.598 176.519 0.055 0.000 1.294 306 W CA -0.133 57.278 57.345 0.109 0.000 1.402 306 W CB 0.370 29.928 29.460 0.163 0.000 1.126 306 W HN 0.666 nan 8.180 nan 0.000 0.652 307 E N -0.136 120.177 120.200 0.187 0.000 2.075 307 E HA -0.130 4.127 4.350 -0.156 0.000 0.190 307 E C 1.952 178.564 176.600 0.019 0.000 0.969 307 E CA 1.758 58.179 56.400 0.034 0.000 0.815 307 E CB 0.013 29.718 29.700 0.009 0.000 0.776 307 E HN 0.176 nan 8.360 nan 0.000 0.457 308 T N -2.624 111.937 114.554 0.012 0.000 3.054 308 T HA 0.123 4.380 4.350 -0.156 0.000 0.255 308 T C 0.316 174.982 174.700 -0.056 0.000 1.035 308 T CA 0.420 62.511 62.100 -0.016 0.000 0.941 308 T CB 0.328 69.191 68.868 -0.008 0.000 1.026 308 T HN 0.061 nan 8.240 nan 0.000 0.533 309 D N 0.053 120.392 120.400 -0.102 0.000 3.006 309 D HA -0.135 4.412 4.640 -0.156 0.000 0.208 309 D C 0.016 176.210 176.300 -0.177 0.000 1.116 309 D CA 0.711 54.607 54.000 -0.173 0.000 0.998 309 D CB -1.886 38.842 40.800 -0.121 0.000 1.124 309 D HN 0.471 nan 8.370 nan 0.000 0.413 310 V N 1.154 120.987 119.914 -0.136 0.000 2.540 310 V HA 0.086 4.113 4.120 -0.156 0.000 0.297 310 V C 0.917 176.909 176.094 -0.170 0.000 1.024 310 V CA 0.098 62.322 62.300 -0.128 0.000 1.105 310 V CB 1.379 33.144 31.823 -0.097 0.000 0.938 310 V HN -0.037 nan 8.190 nan 0.000 0.482 311 V N 7.291 127.110 119.914 -0.158 0.000 2.417 311 V HA 0.475 4.502 4.120 -0.156 0.000 0.291 311 V C -0.019 175.981 176.094 -0.156 0.000 1.024 311 V CA -0.478 61.723 62.300 -0.166 0.000 0.861 311 V CB 1.484 33.222 31.823 -0.142 0.000 0.985 311 V HN 0.615 nan 8.190 nan 0.000 0.436 312 L N 3.580 124.671 121.223 -0.220 0.000 2.330 312 L HA 0.657 4.904 4.340 -0.156 0.000 0.271 312 L C 0.129 176.926 176.870 -0.122 0.000 1.013 312 L CA -0.395 54.282 54.840 -0.272 0.000 0.816 312 L CB 2.248 43.875 42.059 -0.720 0.000 1.287 312 L HN 0.529 nan 8.230 nan 0.000 0.435 313 T N 0.336 114.919 114.554 0.047 0.000 2.770 313 T HA 0.191 4.447 4.350 -0.156 0.000 0.283 313 T C -0.722 174.167 174.700 0.315 0.000 0.988 313 T CA -0.440 61.755 62.100 0.158 0.000 0.957 313 T CB 1.222 70.174 68.868 0.139 0.000 0.930 313 T HN 0.432 nan 8.240 nan 0.000 0.443 314 D N 2.345 122.934 120.400 0.315 0.000 2.280 314 D HA 0.215 4.762 4.640 -0.156 0.000 0.236 314 D C 0.855 177.209 176.300 0.089 0.000 1.082 314 D CA -0.342 53.820 54.000 0.270 0.000 0.834 314 D CB 1.538 42.535 40.800 0.329 0.000 1.100 314 D HN 0.624 nan 8.370 nan 0.000 0.486 315 T N 1.012 115.490 114.554 -0.126 0.000 2.975 315 T HA -0.010 4.246 4.350 -0.156 0.000 0.257 315 T C 1.733 176.158 174.700 -0.459 0.000 1.003 315 T CA -0.260 61.585 62.100 -0.426 0.000 0.932 315 T CB 0.136 68.692 68.868 -0.521 0.000 1.087 315 T HN 0.246 nan 8.240 nan 0.000 0.512 316 L N 2.884 123.935 121.223 -0.285 0.000 2.217 316 L HA 0.018 4.265 4.340 -0.156 0.000 0.211 316 L C 2.548 179.178 176.870 -0.400 0.000 1.107 316 L CA 1.632 56.320 54.840 -0.253 0.000 0.783 316 L CB -0.810 41.185 42.059 -0.106 0.000 0.919 316 L HN 0.561 nan 8.230 nan 0.000 0.442 317 H N -1.028 117.628 119.070 -0.691 0.000 2.489 317 H HA -0.136 4.326 4.556 -0.156 0.000 0.293 317 H C 1.780 176.787 175.328 -0.535 0.000 1.066 317 H CA 1.467 56.814 56.048 -1.169 0.000 1.305 317 H CB -0.648 28.397 29.762 -1.194 0.000 1.386 317 H HN 0.439 nan 8.280 nan 0.000 0.551 318 L N 0.530 121.176 121.223 -0.962 0.000 2.465 318 L HA -0.034 4.212 4.340 -0.156 0.000 0.224 318 L C 1.983 178.669 176.870 -0.307 0.000 1.145 318 L CA 0.850 55.338 54.840 -0.587 0.000 0.834 318 L CB -0.107 41.604 42.059 -0.579 0.000 0.944 318 L HN 0.157 nan 8.230 nan 0.000 0.451 319 K N -0.127 120.112 120.400 -0.268 0.000 2.404 319 K HA 0.074 4.301 4.320 -0.156 0.000 0.194 319 K C 0.958 177.520 176.600 -0.064 0.000 1.023 319 K CA -0.057 56.149 56.287 -0.134 0.000 1.094 319 K CB 0.256 32.695 32.500 -0.103 0.000 0.841 319 K HN 0.254 nan 8.250 nan 0.000 0.523 320 S N -0.211 115.440 115.700 -0.080 0.000 2.572 320 S HA 0.030 4.407 4.470 -0.156 0.000 0.279 320 S C 0.843 175.457 174.600 0.024 0.000 1.341 320 S CA -0.088 58.131 58.200 0.032 0.000 1.043 320 S CB 1.591 64.832 63.200 0.069 0.000 0.887 320 S HN 0.096 nan 8.310 nan 0.000 0.516 321 T N 2.490 117.074 114.554 0.050 0.000 3.272 321 T HA 0.316 4.573 4.350 -0.156 0.000 0.247 321 T C 0.598 175.322 174.700 0.039 0.000 0.990 321 T CA -0.212 61.909 62.100 0.034 0.000 1.213 321 T CB -0.606 68.281 68.868 0.031 0.000 1.124 321 T HN 0.596 nan 8.240 nan 0.000 0.401 322 L N 2.213 123.463 121.223 0.044 0.000 2.473 322 L HA 0.319 4.566 4.340 -0.156 0.000 0.265 322 L C 0.435 177.333 176.870 0.046 0.000 1.243 322 L CA -0.024 54.840 54.840 0.039 0.000 0.822 322 L CB 0.138 42.217 42.059 0.033 0.000 1.101 322 L HN 0.359 nan 8.230 nan 0.000 0.507 323 E N -0.749 119.473 120.200 0.038 0.000 2.283 323 E HA 0.143 4.400 4.350 -0.156 0.000 0.271 323 E C 0.397 177.020 176.600 0.038 0.000 1.031 323 E CA -0.013 56.411 56.400 0.039 0.000 0.868 323 E CB 1.442 31.162 29.700 0.032 0.000 1.094 323 E HN 0.704 nan 8.360 nan 0.000 0.401 324 T N -1.190 113.390 114.554 0.042 0.000 3.051 324 T HA 0.199 4.455 4.350 -0.156 0.000 0.255 324 T C 1.430 176.147 174.700 0.028 0.000 1.085 324 T CA 0.408 62.531 62.100 0.038 0.000 1.109 324 T CB 0.207 69.105 68.868 0.051 0.000 0.921 324 T HN 0.768 nan 8.240 nan 0.000 0.488 325 G N 0.600 109.418 108.800 0.030 0.000 2.258 325 G HA2 -0.271 3.596 3.960 -0.156 0.000 0.233 325 G HA3 -0.271 3.596 3.960 -0.156 0.000 0.233 325 G C 0.372 175.290 174.900 0.031 0.000 1.006 325 G CA -0.154 44.963 45.100 0.027 0.000 0.620 325 G HN 0.769 nan 8.290 nan 0.000 0.511 326 C N 1.840 121.160 119.300 0.033 0.000 2.595 326 C HA 0.776 5.143 4.460 -0.156 0.000 0.384 326 C C 1.155 176.169 174.990 0.040 0.000 1.289 326 C CA 0.589 59.628 59.018 0.035 0.000 2.372 326 C CB 0.741 28.499 27.740 0.030 0.000 2.593 326 C HN 1.022 nan 8.230 nan 0.000 0.639 327 T N -1.394 113.188 114.554 0.047 0.000 2.831 327 T HA 0.405 4.661 4.350 -0.156 0.000 0.287 327 T C 0.385 175.110 174.700 0.042 0.000 1.070 327 T CA -0.527 61.608 62.100 0.059 0.000 1.010 327 T CB 1.054 69.979 68.868 0.094 0.000 1.264 327 T HN 0.553 nan 8.240 nan 0.000 0.532 328 E N -0.330 119.886 120.200 0.027 0.000 2.265 328 E HA -0.066 4.190 4.350 -0.156 0.000 0.196 328 E C 1.624 178.140 176.600 -0.140 0.000 0.996 328 E CA 1.251 57.611 56.400 -0.065 0.000 0.832 328 E CB -0.247 29.385 29.700 -0.113 0.000 0.756 328 E HN 0.610 nan 8.360 nan 0.000 0.491 329 H N -1.000 118.073 119.070 0.005 0.000 2.547 329 H HA 0.349 4.811 4.556 -0.156 0.000 0.272 329 H C 0.240 175.569 175.328 0.002 0.000 0.971 329 H CA 0.378 56.428 56.048 0.003 0.000 1.245 329 H CB 0.960 30.724 29.762 0.004 0.000 1.440 329 H HN 0.114 nan 8.280 nan 0.000 0.540 330 I N 0.443 121.076 120.570 0.104 0.000 2.680 330 I HA 0.154 4.230 4.170 -0.156 0.000 0.291 330 I C -1.204 174.936 176.117 0.038 0.000 1.244 330 I CA -0.639 60.698 61.300 0.062 0.000 1.042 330 I CB 1.918 39.955 38.000 0.062 0.000 1.277 330 I HN -0.012 nan 8.210 nan 0.000 0.423 331 C N 7.821 127.135 119.300 0.022 0.000 2.285 331 C HA 0.518 4.885 4.460 -0.156 0.000 0.335 331 C C 0.865 175.867 174.990 0.020 0.000 1.267 331 C CA -0.467 58.560 59.018 0.016 0.000 1.762 331 C CB 0.288 28.028 27.740 0.000 0.000 2.365 331 C HN 0.870 nan 8.230 nan 0.000 0.527 332 M N 4.863 124.479 119.600 0.025 0.000 2.560 332 M HA 0.183 4.570 4.480 -0.156 0.000 0.297 332 M C 1.824 178.145 176.300 0.036 0.000 1.201 332 M CA 0.076 55.394 55.300 0.029 0.000 0.973 332 M CB 0.108 32.725 32.600 0.029 0.000 1.401 332 M HN 1.021 nan 8.290 nan 0.000 0.497 333 G N 0.945 109.766 108.800 0.035 0.000 2.479 333 G HA2 -0.193 3.674 3.960 -0.156 0.000 0.220 333 G HA3 -0.193 3.674 3.960 -0.156 0.000 0.220 333 G C 1.353 176.303 174.900 0.084 0.000 1.115 333 G CA 1.347 46.477 45.100 0.051 0.000 0.757 333 G HN 0.578 nan 8.290 nan 0.000 0.560 334 S N -0.338 115.407 115.700 0.076 0.000 2.572 334 S HA 0.385 4.762 4.470 -0.156 0.000 0.228 334 S C 0.468 175.125 174.600 0.095 0.000 0.963 334 S CA -0.660 57.601 58.200 0.102 0.000 0.939 334 S CB 0.148 63.395 63.200 0.078 0.000 0.804 334 S HN -0.012 nan 8.310 nan 0.000 0.480 335 I N 2.461 123.076 120.570 0.075 0.000 2.416 335 I HA 0.266 4.342 4.170 -0.156 0.000 0.288 335 I C 1.577 177.741 176.117 0.078 0.000 1.051 335 I CA -0.322 61.015 61.300 0.062 0.000 1.375 335 I CB 0.259 38.282 38.000 0.039 0.000 1.407 335 I HN 0.267 nan 8.210 nan 0.000 0.516 336 M N 5.311 124.961 119.600 0.083 0.000 2.132 336 M HA -0.021 4.366 4.480 -0.156 0.000 0.263 336 M C 0.467 176.770 176.300 0.006 0.000 1.065 336 M CA 1.664 57.025 55.300 0.102 0.000 1.122 336 M CB 0.044 32.697 32.600 0.089 0.000 1.365 336 M HN 0.382 nan 8.290 nan 0.000 0.411 337 L N 1.672 122.891 121.223 -0.006 0.000 2.506 337 L HA 0.315 4.561 4.340 -0.156 0.000 0.247 337 L C -1.892 174.984 176.870 0.009 0.000 1.141 337 L CA -1.527 53.305 54.840 -0.013 0.000 0.973 337 L CB -0.098 41.960 42.059 -0.002 0.000 1.319 337 L HN 0.085 nan 8.230 nan 0.000 0.455 351 K N 0.398 120.826 120.400 0.046 0.000 2.063 351 K HA -0.169 4.057 4.320 -0.156 0.000 0.208 351 K C 1.172 177.816 176.600 0.073 0.000 1.048 351 K CA 2.231 58.553 56.287 0.058 0.000 0.928 351 K CB -0.290 32.230 32.500 0.034 0.000 0.713 351 K HN 0.535 nan 8.250 nan 0.000 0.442 352 D N 1.004 121.437 120.400 0.056 0.000 2.092 352 D HA -0.179 4.367 4.640 -0.156 0.000 0.193 352 D C 1.952 178.299 176.300 0.078 0.000 0.994 352 D CA 1.364 55.400 54.000 0.061 0.000 0.828 352 D CB -0.259 40.566 40.800 0.041 0.000 0.963 352 D HN 0.233 nan 8.370 nan 0.000 0.450 353 Q N -0.613 119.225 119.800 0.064 0.000 2.230 353 Q HA -0.002 4.245 4.340 -0.156 0.000 0.202 353 Q C 1.911 177.955 176.000 0.074 0.000 0.963 353 Q CA 0.374 56.213 55.803 0.059 0.000 0.866 353 Q CB -0.002 28.761 28.738 0.043 0.000 0.931 353 Q HN 0.177 nan 8.270 nan 0.000 0.452 354 L N -0.627 120.656 121.223 0.099 0.000 2.095 354 L HA -0.041 4.205 4.340 -0.156 0.000 0.204 354 L C 1.835 178.787 176.870 0.136 0.000 1.080 354 L CA 1.451 56.366 54.840 0.125 0.000 0.759 354 L CB -0.500 41.651 42.059 0.154 0.000 0.914 354 L HN 0.157 nan 8.230 nan 0.000 0.439 355 F N 1.182 121.138 119.950 0.011 0.000 2.134 355 F HA -0.081 4.352 4.527 -0.156 0.000 0.299 355 F C -0.612 175.185 175.800 -0.005 0.000 1.097 355 F CA 1.243 59.227 58.000 -0.026 0.000 1.264 355 F CB -1.533 37.441 39.000 -0.043 0.000 1.001 355 F HN 0.171 nan 8.300 nan 0.000 0.479 356 P HA -0.166 nan 4.420 nan 0.000 0.216 356 P C 2.082 179.300 177.300 -0.138 0.000 1.153 356 P CA 1.648 64.668 63.100 -0.133 0.000 0.848 356 P CB -0.119 31.577 31.700 -0.007 0.000 0.787 357 L N -1.010 120.179 121.223 -0.056 0.000 2.046 357 L HA -0.155 4.092 4.340 -0.156 0.000 0.208 357 L C 2.534 179.413 176.870 0.015 0.000 1.077 357 L CA 1.617 56.458 54.840 0.002 0.000 0.747 357 L CB -1.248 40.835 42.059 0.040 0.000 0.896 357 L HN -0.053 nan 8.230 nan 0.000 0.432 358 A N 0.095 122.878 122.820 -0.061 0.000 1.877 358 A HA -0.260 3.967 4.320 -0.156 0.000 0.216 358 A C 2.398 179.888 177.584 -0.156 0.000 1.186 358 A CA 2.005 53.997 52.037 -0.076 0.000 0.620 358 A CB -0.467 18.315 19.000 -0.364 0.000 0.822 358 A HN 0.319 nan 8.150 nan 0.000 0.443 359 K N -0.304 119.802 120.400 -0.489 0.000 2.032 359 K HA -0.229 3.997 4.320 -0.156 0.000 0.209 359 K C 2.133 178.672 176.600 -0.103 0.000 1.048 359 K CA 1.763 57.801 56.287 -0.414 0.000 0.927 359 K CB -0.231 31.884 32.500 -0.642 0.000 0.712 359 K HN 0.618 nan 8.250 nan 0.000 0.441 360 E N -0.362 119.807 120.200 -0.052 0.000 2.070 360 E HA -0.242 4.014 4.350 -0.156 0.000 0.197 360 E C 1.907 178.577 176.600 0.117 0.000 1.004 360 E CA 1.535 57.962 56.400 0.044 0.000 0.805 360 E CB -0.214 29.515 29.700 0.048 0.000 0.744 360 E HN 0.385 nan 8.360 nan 0.000 0.451 361 F N 1.047 121.011 119.950 0.023 0.000 2.113 361 F HA -0.095 4.339 4.527 -0.154 0.000 0.297 361 F C 1.948 177.808 175.800 0.099 0.000 1.103 361 F CA 1.192 59.238 58.000 0.076 0.000 1.248 361 F CB -0.227 38.830 39.000 0.095 0.000 0.999 361 F HN -0.021 nan 8.300 nan 0.000 0.475 362 L N -0.021 121.169 121.223 -0.055 0.000 2.093 362 L HA -0.188 4.059 4.340 -0.156 0.000 0.208 362 L C 2.097 178.982 176.870 0.026 0.000 1.085 362 L CA 1.205 56.017 54.840 -0.046 0.000 0.755 362 L CB -0.837 41.316 42.059 0.157 0.000 0.904 362 L HN 0.070 nan 8.230 nan 0.000 0.435 363 D N -0.001 120.450 120.400 0.085 0.000 2.117 363 D HA -0.233 4.313 4.640 -0.156 0.000 0.197 363 D C 2.256 178.608 176.300 0.086 0.000 0.987 363 D CA 1.522 55.637 54.000 0.191 0.000 0.829 363 D CB -0.156 40.833 40.800 0.316 0.000 0.961 363 D HN 0.530 nan 8.370 nan 0.000 0.460 364 Q N -0.597 119.172 119.800 -0.052 0.000 2.119 364 Q HA -0.205 4.042 4.340 -0.156 0.000 0.201 364 Q C 2.217 178.014 176.000 -0.337 0.000 0.972 364 Q CA 0.949 56.681 55.803 -0.118 0.000 0.847 364 Q CB -0.667 28.046 28.738 -0.041 0.000 0.903 364 Q HN 0.385 nan 8.270 nan 0.000 0.433 365 Y N 0.607 120.454 120.300 -0.754 0.000 2.114 365 Y HA -0.246 4.212 4.550 -0.155 0.000 0.284 365 Y C 1.600 177.029 175.900 -0.785 0.000 1.143 365 Y CA 1.676 59.066 58.100 -1.185 0.000 1.135 365 Y CB -0.482 37.179 38.460 -1.333 0.000 0.980 365 Y HN 0.091 nan 8.280 nan 0.000 0.499 366 Y N -0.674 119.257 120.300 -0.615 0.000 2.274 366 Y HA -0.214 4.243 4.550 -0.156 0.000 0.290 366 Y C 3.080 178.738 175.900 -0.403 0.000 1.145 366 Y CA 1.768 59.499 58.100 -0.615 0.000 1.203 366 Y CB -0.698 37.267 38.460 -0.826 0.000 0.984 366 Y HN 0.225 nan 8.280 nan 0.000 0.533 367 S N -0.505 115.132 115.700 -0.105 0.000 2.382 367 S HA -0.204 4.172 4.470 -0.156 0.000 0.228 367 S C 2.337 176.828 174.600 -0.181 0.000 1.027 367 S CA 1.517 59.680 58.200 -0.063 0.000 0.991 367 S CB -0.628 62.510 63.200 -0.102 0.000 0.823 367 S HN 0.604 nan 8.310 nan 0.000 0.469 368 S N 1.893 117.414 115.700 -0.298 0.000 2.399 368 S HA -0.062 4.315 4.470 -0.156 0.000 0.231 368 S C 1.594 176.039 174.600 -0.258 0.000 1.022 368 S CA 1.088 59.152 58.200 -0.226 0.000 0.983 368 S CB -0.951 62.143 63.200 -0.177 0.000 0.803 368 S HN 0.820 nan 8.310 nan 0.000 0.480 369 I N -2.318 117.993 120.570 -0.432 0.000 3.884 369 I HA 0.429 4.505 4.170 -0.156 0.000 0.330 369 I C -0.077 175.927 176.117 -0.189 0.000 1.451 369 I CA -0.688 60.408 61.300 -0.340 0.000 1.165 369 I CB -0.510 37.180 38.000 -0.516 0.000 1.097 369 I HN -0.012 nan 8.210 nan 0.000 0.404 370 K N 1.570 121.890 120.400 -0.133 0.000 3.071 370 K HA -0.198 4.029 4.320 -0.156 0.000 0.265 370 K C 0.292 176.888 176.600 -0.005 0.000 1.060 370 K CA 0.692 56.949 56.287 -0.051 0.000 0.767 370 K CB -1.496 30.980 32.500 -0.041 0.000 1.241 370 K HN 0.596 nan 8.250 nan 0.000 0.486 371 R N 0.094 120.604 120.500 0.017 0.000 2.642 371 R HA 0.177 4.424 4.340 -0.156 0.000 0.435 371 R C -0.418 175.954 176.300 0.120 0.000 1.046 371 R CA -0.452 55.700 56.100 0.086 0.000 1.103 371 R CB 0.350 30.732 30.300 0.136 0.000 1.425 371 R HN 0.145 nan 8.270 nan 0.000 0.586 372 F N 0.612 120.542 119.950 -0.034 0.000 2.538 372 F HA 0.243 4.676 4.527 -0.156 0.000 0.371 372 F C 1.464 177.346 175.800 0.137 0.000 1.087 372 F CA 1.731 59.726 58.000 -0.009 0.000 1.250 372 F CB 0.923 39.901 39.000 -0.037 0.000 1.110 372 F HN 0.416 nan 8.300 nan 0.000 0.570 373 G N 3.033 111.793 108.800 -0.067 0.000 2.179 373 G HA2 -0.290 3.576 3.960 -0.156 0.000 0.260 373 G HA3 -0.290 3.576 3.960 -0.156 0.000 0.260 373 G C 0.258 175.112 174.900 -0.076 0.000 0.977 373 G CA 0.325 45.347 45.100 -0.131 0.000 0.641 373 G HN 1.140 nan 8.290 nan 0.000 0.533 374 S N -0.571 115.113 115.700 -0.027 0.000 2.614 374 S HA 0.517 4.893 4.470 -0.156 0.000 0.265 374 S C 1.399 175.944 174.600 -0.093 0.000 1.303 374 S CA 0.571 58.751 58.200 -0.033 0.000 1.000 374 S CB 1.813 65.020 63.200 0.011 0.000 0.935 374 S HN 0.510 nan 8.310 nan 0.000 0.551 375 K N 0.950 121.309 120.400 -0.068 0.000 2.044 375 K HA -0.185 4.041 4.320 -0.156 0.000 0.210 375 K C 2.260 178.798 176.600 -0.102 0.000 1.049 375 K CA 1.581 57.819 56.287 -0.081 0.000 0.927 375 K CB -0.974 31.498 32.500 -0.046 0.000 0.713 375 K HN 0.777 nan 8.250 nan 0.000 0.443 376 A N 0.542 123.322 122.820 -0.067 0.000 1.908 376 A HA -0.252 3.975 4.320 -0.156 0.000 0.218 376 A C 2.068 179.471 177.584 -0.301 0.000 1.181 376 A CA 1.906 53.910 52.037 -0.055 0.000 0.627 376 A CB -1.032 18.028 19.000 0.099 0.000 0.818 376 A HN 0.657 nan 8.150 nan 0.000 0.445 377 H N -1.288 117.345 119.070 -0.727 0.000 2.265 377 H HA -0.173 4.289 4.556 -0.156 0.000 0.295 377 H C 2.110 177.067 175.328 -0.619 0.000 1.084 377 H CA 1.752 57.081 56.048 -1.199 0.000 1.261 377 H CB -0.079 29.155 29.762 -0.880 0.000 1.360 377 H HN 0.333 nan 8.280 nan 0.000 0.487 378 M N 0.881 120.216 119.600 -0.442 0.000 2.080 378 M HA -0.161 4.226 4.480 -0.156 0.000 0.260 378 M C 1.844 178.012 176.300 -0.219 0.000 1.068 378 M CA 1.227 56.304 55.300 -0.371 0.000 1.109 378 M CB -0.959 31.474 32.600 -0.278 0.000 1.342 378 M HN 0.332 nan 8.290 nan 0.000 0.405 379 D N -0.242 120.060 120.400 -0.164 0.000 2.123 379 D HA -0.183 4.364 4.640 -0.156 0.000 0.196 379 D C 2.122 178.385 176.300 -0.060 0.000 0.992 379 D CA 1.261 55.206 54.000 -0.091 0.000 0.833 379 D CB -0.306 40.459 40.800 -0.058 0.000 0.954 379 D HN 0.174 nan 8.370 nan 0.000 0.455 380 R N 0.345 120.803 120.500 -0.071 0.000 2.075 380 R HA -0.042 4.204 4.340 -0.156 0.000 0.232 380 R C 2.041 178.355 176.300 0.025 0.000 1.126 380 R CA 0.693 56.805 56.100 0.019 0.000 0.963 380 R CB -0.887 29.481 30.300 0.113 0.000 0.858 380 R HN 0.096 nan 8.270 nan 0.000 0.435 381 L N 0.950 122.158 121.223 -0.026 0.000 2.017 381 L HA -0.094 4.152 4.340 -0.156 0.000 0.208 381 L C 2.204 179.123 176.870 0.082 0.000 1.073 381 L CA 2.197 57.068 54.840 0.052 0.000 0.745 381 L CB -0.902 41.132 42.059 -0.041 0.000 0.894 381 L HN 0.311 nan 8.230 nan 0.000 0.432 382 E N -0.181 120.008 120.200 -0.019 0.000 2.058 382 E HA -0.289 3.967 4.350 -0.156 0.000 0.194 382 E C 2.170 178.743 176.600 -0.046 0.000 0.997 382 E CA 1.889 58.255 56.400 -0.057 0.000 0.801 382 E CB -0.262 29.395 29.700 -0.072 0.000 0.746 382 E HN 0.557 nan 8.360 nan 0.000 0.450 383 E N -0.536 119.656 120.200 -0.013 0.000 2.077 383 E HA -0.154 4.102 4.350 -0.156 0.000 0.193 383 E C 2.024 178.633 176.600 0.014 0.000 0.989 383 E CA 1.472 57.874 56.400 0.005 0.000 0.800 383 E CB 0.048 29.766 29.700 0.030 0.000 0.746 383 E HN 0.238 nan 8.360 nan 0.000 0.452 384 V N 2.075 122.004 119.914 0.026 0.000 2.358 384 V HA -0.259 3.768 4.120 -0.156 0.000 0.246 384 V C 2.469 178.556 176.094 -0.012 0.000 1.047 384 V CA 1.913 64.206 62.300 -0.012 0.000 1.035 384 V CB -0.829 30.921 31.823 -0.122 0.000 0.658 384 V HN 0.436 nan 8.190 nan 0.000 0.452 385 N N 0.506 119.178 118.700 -0.047 0.000 2.069 385 N HA -0.241 4.406 4.740 -0.156 0.000 0.191 385 N C 1.924 177.302 175.510 -0.221 0.000 1.031 385 N CA 1.729 54.546 53.050 -0.388 0.000 0.852 385 N CB -0.049 37.984 38.487 -0.757 0.000 1.018 385 N HN 0.493 nan 8.380 nan 0.000 0.423 386 K N 0.622 120.940 120.400 -0.138 0.000 2.097 386 K HA -0.153 4.074 4.320 -0.156 0.000 0.206 386 K C 1.973 178.549 176.600 -0.039 0.000 1.049 386 K CA 1.050 57.285 56.287 -0.087 0.000 0.933 386 K CB -0.110 32.355 32.500 -0.059 0.000 0.717 386 K HN 0.358 nan 8.250 nan 0.000 0.442 387 E N 0.992 121.189 120.200 -0.004 0.000 2.072 387 E HA -0.134 4.123 4.350 -0.156 0.000 0.190 387 E C 1.971 178.608 176.600 0.061 0.000 0.982 387 E CA 0.692 57.120 56.400 0.046 0.000 0.803 387 E CB 0.074 29.834 29.700 0.101 0.000 0.755 387 E HN 0.217 nan 8.360 nan 0.000 0.453 388 I N 1.170 121.775 120.570 0.058 0.000 2.179 388 I HA -0.235 3.841 4.170 -0.156 0.000 0.242 388 I C 2.515 178.645 176.117 0.021 0.000 1.088 388 I CA 0.940 62.285 61.300 0.075 0.000 1.357 388 I CB -0.262 37.797 38.000 0.098 0.000 1.051 388 I HN 0.095 nan 8.210 nan 0.000 0.409 389 E N 0.332 120.513 120.200 -0.032 0.000 2.118 389 E HA -0.233 4.024 4.350 -0.156 0.000 0.195 389 E C 2.296 178.885 176.600 -0.020 0.000 0.992 389 E CA 1.700 58.074 56.400 -0.043 0.000 0.804 389 E CB -0.144 29.506 29.700 -0.083 0.000 0.741 389 E HN 0.394 nan 8.360 nan 0.000 0.458 390 S N -0.425 115.269 115.700 -0.010 0.000 2.356 390 S HA -0.071 4.306 4.470 -0.156 0.000 0.219 390 S C 2.009 176.615 174.600 0.009 0.000 1.036 390 S CA 1.744 59.943 58.200 -0.002 0.000 0.965 390 S CB -0.052 63.148 63.200 -0.001 0.000 0.864 390 S HN 0.362 nan 8.310 nan 0.000 0.471 391 T N -1.405 113.163 114.554 0.023 0.000 3.023 391 T HA 0.248 4.505 4.350 -0.156 0.000 0.253 391 T C 1.041 175.759 174.700 0.030 0.000 1.038 391 T CA 1.120 63.236 62.100 0.026 0.000 0.962 391 T CB -0.104 68.786 68.868 0.036 0.000 1.018 391 T HN 1.196 nan 8.240 nan 0.000 0.521 392 S N -1.100 114.623 115.700 0.038 0.000 3.127 392 S HA -0.202 4.175 4.470 -0.156 0.000 0.281 392 S C 0.265 174.906 174.600 0.068 0.000 1.293 392 S CA 1.458 59.685 58.200 0.044 0.000 1.156 392 S CB -2.697 60.518 63.200 0.026 0.000 1.389 392 S HN 1.125 nan 8.310 nan 0.000 0.672 393 T N -0.285 114.324 114.554 0.092 0.000 2.645 393 T HA 0.693 4.950 4.350 -0.156 0.000 0.300 393 T C -1.644 173.201 174.700 0.242 0.000 1.210 393 T CA -0.065 62.113 62.100 0.130 0.000 1.034 393 T CB 1.335 70.210 68.868 0.012 0.000 1.537 393 T HN 1.431 nan 8.240 nan 0.000 0.492 394 Y N -0.576 119.734 120.300 0.016 0.000 2.670 394 Y HA 0.804 5.262 4.550 -0.154 0.000 0.334 394 Y C -1.421 174.495 175.900 0.026 0.000 1.185 394 Y CA -1.252 56.867 58.100 0.033 0.000 1.053 394 Y CB 1.067 39.567 38.460 0.066 0.000 1.298 394 Y HN 0.371 nan 8.280 nan 0.000 0.459 395 Q N 2.389 122.210 119.800 0.035 0.000 2.312 395 Q HA 0.475 4.721 4.340 -0.156 0.000 0.263 395 Q C -0.948 175.081 176.000 0.048 0.000 0.995 395 Q CA -0.817 54.959 55.803 -0.045 0.000 0.853 395 Q CB 2.867 31.619 28.738 0.023 0.000 1.300 395 Q HN 0.796 nan 8.270 nan 0.000 0.448 396 L N 2.093 123.308 121.223 -0.015 0.000 2.397 396 L HA 0.211 4.458 4.340 -0.156 0.000 0.271 396 L C 0.842 177.744 176.870 0.053 0.000 1.148 396 L CA -0.401 54.480 54.840 0.068 0.000 0.825 396 L CB 0.318 42.394 42.059 0.028 0.000 1.117 396 L HN 0.204 nan 8.230 nan 0.000 0.456 397 K N 1.535 121.966 120.400 0.052 0.000 2.219 397 K HA 0.029 4.255 4.320 -0.156 0.000 0.258 397 K C 0.428 177.017 176.600 -0.019 0.000 1.008 397 K CA -0.321 55.974 56.287 0.013 0.000 0.928 397 K CB 0.655 33.152 32.500 -0.005 0.000 0.983 397 K HN 0.465 nan 8.250 nan 0.000 0.484 398 D N 0.686 121.077 120.400 -0.015 0.000 2.149 398 D HA -0.146 4.400 4.640 -0.156 0.000 0.198 398 D C 1.699 177.985 176.300 -0.023 0.000 0.990 398 D CA 1.917 55.902 54.000 -0.024 0.000 0.839 398 D CB -0.255 40.536 40.800 -0.014 0.000 0.948 398 D HN 0.719 nan 8.370 nan 0.000 0.460 399 T N -0.920 113.619 114.554 -0.026 0.000 2.788 399 T HA -0.151 4.106 4.350 -0.156 0.000 0.268 399 T C 1.801 176.462 174.700 -0.066 0.000 1.044 399 T CA 1.169 63.264 62.100 -0.007 0.000 1.139 399 T CB -0.374 68.504 68.868 0.016 0.000 0.867 399 T HN 0.220 nan 8.240 nan 0.000 0.454 400 E N 0.782 120.853 120.200 -0.216 0.000 2.107 400 E HA 0.066 4.323 4.350 -0.156 0.000 0.191 400 E C 2.087 178.764 176.600 0.129 0.000 0.982 400 E CA 0.699 56.996 56.400 -0.172 0.000 0.809 400 E CB -0.267 29.370 29.700 -0.106 0.000 0.756 400 E HN 0.313 nan 8.360 nan 0.000 0.459 401 L N 1.051 122.281 121.223 0.012 0.000 2.017 401 L HA -0.159 4.088 4.340 -0.156 0.000 0.208 401 L C 2.046 178.901 176.870 -0.025 0.000 1.073 401 L CA 1.565 56.365 54.840 -0.067 0.000 0.745 401 L CB -0.160 41.816 42.059 -0.139 0.000 0.894 401 L HN 0.100 nan 8.230 nan 0.000 0.432 402 I N -1.724 118.862 120.570 0.025 0.000 2.226 402 I HA -0.330 3.746 4.170 -0.156 0.000 0.245 402 I C 2.377 178.603 176.117 0.182 0.000 1.100 402 I CA 1.658 62.992 61.300 0.058 0.000 1.374 402 I CB -0.482 37.549 38.000 0.052 0.000 1.057 402 I HN 0.359 nan 8.210 nan 0.000 0.413 403 Y N 1.640 122.031 120.300 0.152 0.000 2.165 403 Y HA -0.212 4.244 4.550 -0.156 0.000 0.286 403 Y C 2.378 178.477 175.900 0.331 0.000 1.155 403 Y CA 1.749 60.019 58.100 0.282 0.000 1.164 403 Y CB -0.689 37.951 38.460 0.299 0.000 0.978 403 Y HN 0.085 nan 8.280 nan 0.000 0.513 404 G N -0.191 108.831 108.800 0.369 0.000 2.402 404 G HA2 -0.238 3.629 3.960 -0.156 0.000 0.216 404 G HA3 -0.238 3.629 3.960 -0.156 0.000 0.216 404 G C 1.796 176.684 174.900 -0.020 0.000 1.162 404 G CA 0.905 46.120 45.100 0.191 0.000 0.777 404 G HN 0.613 nan 8.290 nan 0.000 0.539 405 A N 0.946 123.745 122.820 -0.036 0.000 1.877 405 A HA -0.014 4.212 4.320 -0.156 0.000 0.216 405 A C 2.299 179.920 177.584 0.061 0.000 1.186 405 A CA 1.979 53.980 52.037 -0.060 0.000 0.620 405 A CB -0.383 18.588 19.000 -0.048 0.000 0.822 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.419 119.070 120.400 0.149 0.000 2.097 406 K HA -0.175 4.052 4.320 -0.156 0.000 0.206 406 K C 1.915 178.593 176.600 0.129 0.000 1.049 406 K CA 1.751 58.206 56.287 0.280 0.000 0.933 406 K CB -0.289 32.415 32.500 0.340 0.000 0.717 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.219 118.769 119.070 -0.136 0.000 2.470 407 H HA 0.081 4.544 4.556 -0.156 0.000 0.289 407 H C 1.866 177.047 175.328 -0.246 0.000 1.033 407 H CA 1.024 56.876 56.048 -0.327 0.000 1.331 407 H CB -0.012 29.461 29.762 -0.482 0.000 1.414 407 H HN 0.237 nan 8.280 nan 0.000 0.545 408 A N 0.439 123.156 122.820 -0.171 0.000 1.908 408 A HA -0.213 4.014 4.320 -0.156 0.000 0.218 408 A C 2.031 179.564 177.584 -0.085 0.000 1.181 408 A CA 1.513 53.312 52.037 -0.397 0.000 0.627 408 A CB -0.927 17.410 19.000 -1.104 0.000 0.818 408 A HN 0.590 nan 8.150 nan 0.000 0.445 409 W N 0.804 122.065 121.300 -0.065 0.000 2.379 409 W HA -0.104 4.465 4.660 -0.152 0.000 0.307 409 W C 2.370 178.844 176.519 -0.075 0.000 1.200 409 W CA 1.437 58.823 57.345 0.067 0.000 1.297 409 W CB -0.774 28.738 29.460 0.086 0.000 1.140 409 W HN 0.366 nan 8.180 nan 0.000 0.507 410 R N 0.259 120.633 120.500 -0.209 0.000 2.133 410 R HA -0.215 4.031 4.340 -0.156 0.000 0.247 410 R C 1.540 177.639 176.300 -0.336 0.000 1.151 410 R CA 1.931 57.655 56.100 -0.627 0.000 0.971 410 R CB -0.529 28.957 30.300 -1.357 0.000 0.866 410 R HN 0.115 nan 8.270 nan 0.000 0.447 411 N N 0.028 118.605 118.700 -0.205 0.000 2.412 411 N HA 0.024 4.671 4.740 -0.156 0.000 0.184 411 N C -0.400 175.074 175.510 -0.060 0.000 1.101 411 N CA 0.606 53.575 53.050 -0.135 0.000 0.881 411 N CB 0.506 38.926 38.487 -0.112 0.000 0.969 411 N HN 0.156 nan 8.380 nan 0.000 0.459 412 A N 1.120 123.963 122.820 0.039 0.000 2.545 412 A HA 0.155 4.382 4.320 -0.156 0.000 0.297 412 A C 1.417 179.010 177.584 0.014 0.000 1.340 412 A CA -0.168 51.916 52.037 0.078 0.000 1.016 412 A CB -0.250 18.882 19.000 0.219 0.000 1.122 412 A HN 0.276 nan 8.150 nan 0.000 0.537 413 S N 2.624 118.284 115.700 -0.067 0.000 2.474 413 S HA -0.146 4.231 4.470 -0.156 0.000 0.235 413 S C 1.459 176.004 174.600 -0.091 0.000 0.997 413 S CA 1.073 59.220 58.200 -0.088 0.000 0.949 413 S CB -0.192 62.917 63.200 -0.152 0.000 0.766 413 S HN 0.754 nan 8.310 nan 0.000 0.517 414 R N -0.358 120.059 120.500 -0.138 0.000 2.317 414 R HA 0.268 4.515 4.340 -0.156 0.000 0.208 414 R C 0.219 176.531 176.300 0.021 0.000 0.914 414 R CA 0.051 56.075 56.100 -0.126 0.000 1.060 414 R CB -0.053 29.950 30.300 -0.494 0.000 1.015 414 R HN 0.445 nan 8.270 nan 0.000 0.498 415 C N 0.531 119.840 119.300 0.015 0.000 2.265 415 C HA 0.218 4.585 4.460 -0.156 0.000 0.332 415 C C 1.953 176.908 174.990 -0.058 0.000 1.248 415 C CA -0.716 58.340 59.018 0.063 0.000 1.727 415 C CB 0.458 28.323 27.740 0.209 0.000 2.348 415 C HN 0.286 nan 8.230 nan 0.000 0.519 416 V N 6.091 125.922 119.914 -0.138 0.000 3.217 416 V HA 0.139 4.165 4.120 -0.156 0.000 0.264 416 V C 1.880 178.002 176.094 0.047 0.000 1.135 416 V CA 2.342 64.463 62.300 -0.299 0.000 1.142 416 V CB -0.277 31.413 31.823 -0.223 0.000 0.754 416 V HN 1.084 nan 8.190 nan 0.000 0.484 417 G N -0.707 108.161 108.800 0.113 0.000 3.233 417 G HA2 0.002 3.869 3.960 -0.156 0.000 0.227 417 G HA3 0.002 3.869 3.960 -0.156 0.000 0.227 417 G C 1.312 176.265 174.900 0.088 0.000 1.175 417 G CA -0.288 44.899 45.100 0.144 0.000 0.781 417 G HN 0.463 nan 8.290 nan 0.000 0.542 418 R N -0.225 120.272 120.500 -0.005 0.000 2.339 418 R HA 0.189 4.435 4.340 -0.156 0.000 0.199 418 R C 2.016 177.814 176.300 -0.837 0.000 1.018 418 R CA -0.053 55.761 56.100 -0.476 0.000 1.036 418 R CB -0.156 29.968 30.300 -0.294 0.000 0.899 418 R HN 0.434 nan 8.270 nan 0.000 0.473 419 I N 0.993 121.203 120.570 -0.601 0.000 2.423 419 I HA -0.285 3.792 4.170 -0.156 0.000 0.254 419 I C 1.372 177.290 176.117 -0.332 0.000 1.151 419 I CA 1.388 62.430 61.300 -0.429 0.000 1.421 419 I CB 0.185 38.149 38.000 -0.060 0.000 1.079 419 I HN 0.196 nan 8.210 nan 0.000 0.431 420 Q N 0.447 120.011 119.800 -0.394 0.000 2.403 420 Q HA -0.102 4.144 4.340 -0.156 0.000 0.203 420 Q C 1.629 177.145 176.000 -0.806 0.000 0.932 420 Q CA 0.505 56.081 55.803 -0.378 0.000 0.945 420 Q CB -0.205 28.491 28.738 -0.069 0.000 1.045 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.022 121.608 121.300 -1.191 0.000 2.325 421 W HA -0.187 4.379 4.660 -0.157 0.000 0.299 421 W C 1.311 177.498 176.519 -0.553 0.000 1.215 421 W CA 1.505 57.988 57.345 -1.437 0.000 1.244 421 W CB -1.196 27.583 29.460 -1.134 0.000 1.140 421 W HN 0.161 nan 8.180 nan 0.000 0.523 422 S N 0.674 115.498 115.700 -1.460 0.000 2.522 422 S HA 0.032 4.409 4.470 -0.156 0.000 0.227 422 S C 0.790 175.101 174.600 -0.480 0.000 0.986 422 S CA 0.249 57.714 58.200 -1.225 0.000 0.929 422 S CB -0.428 61.874 63.200 -1.496 0.000 0.769 422 S HN 0.256 nan 8.310 nan 0.000 0.529 423 K N 1.397 121.611 120.400 -0.311 0.000 2.385 423 K HA 0.447 4.673 4.320 -0.156 0.000 0.229 423 K C -1.357 175.314 176.600 0.119 0.000 1.089 423 K CA -0.350 55.893 56.287 -0.074 0.000 1.060 423 K CB 0.713 33.197 32.500 -0.027 0.000 1.698 423 K HN 0.225 nan 8.250 nan 0.000 0.469 424 L N 1.616 122.906 121.223 0.111 0.000 2.381 424 L HA 0.308 4.555 4.340 -0.156 0.000 0.274 424 L C -0.964 175.901 176.870 -0.008 0.000 0.988 424 L CA -0.574 54.367 54.840 0.169 0.000 0.824 424 L CB 1.795 44.038 42.059 0.306 0.000 1.263 424 L HN 0.249 nan 8.230 nan 0.000 0.410 425 Q N 3.326 123.071 119.800 -0.092 0.000 2.294 425 Q HA 0.508 4.755 4.340 -0.156 0.000 0.257 425 Q C -1.567 174.106 176.000 -0.546 0.000 0.955 425 Q CA -0.101 55.485 55.803 -0.361 0.000 0.936 425 Q CB 1.208 29.655 28.738 -0.486 0.000 1.188 425 Q HN 0.548 nan 8.270 nan 0.000 0.420 426 V N 6.111 125.714 119.914 -0.518 0.000 2.370 426 V HA 0.418 4.445 4.120 -0.156 0.000 0.283 426 V C -0.772 175.001 176.094 -0.534 0.000 1.023 426 V CA -0.553 61.503 62.300 -0.407 0.000 0.857 426 V CB 0.529 32.229 31.823 -0.206 0.000 0.985 426 V HN 0.646 nan 8.190 nan 0.000 0.443 427 F N 2.748 122.583 119.950 -0.193 0.000 2.385 427 F HA 0.381 4.820 4.527 -0.148 0.000 0.360 427 F C 0.415 176.056 175.800 -0.265 0.000 1.122 427 F CA -1.140 56.740 58.000 -0.199 0.000 1.090 427 F CB 1.103 39.998 39.000 -0.174 0.000 1.150 427 F HN 0.439 nan 8.300 nan 0.000 0.472 428 D N 3.193 123.563 120.400 -0.049 0.000 2.365 428 D HA 0.376 4.922 4.640 -0.156 0.000 0.237 428 D C 0.163 176.299 176.300 -0.273 0.000 1.190 428 D CA 0.027 53.925 54.000 -0.171 0.000 0.867 428 D CB 1.147 41.886 40.800 -0.102 0.000 1.050 428 D HN 0.597 nan 8.370 nan 0.000 0.491 429 A N 4.597 127.079 122.820 -0.563 0.000 2.630 429 A HA 0.162 4.389 4.320 -0.156 0.000 0.290 429 A C 1.613 178.925 177.584 -0.455 0.000 1.267 429 A CA -0.401 51.081 52.037 -0.926 0.000 0.950 429 A CB -0.034 17.865 19.000 -1.835 0.000 1.144 429 A HN 0.566 nan 8.150 nan 0.000 0.527 430 R N 0.534 120.882 120.500 -0.253 0.000 2.285 430 R HA -0.098 4.149 4.340 -0.156 0.000 0.213 430 R C 0.800 177.057 176.300 -0.070 0.000 1.068 430 R CA 1.256 57.274 56.100 -0.136 0.000 1.004 430 R CB -0.005 30.258 30.300 -0.061 0.000 0.873 430 R HN 0.674 nan 8.270 nan 0.000 0.467 431 D N -0.587 119.803 120.400 -0.018 0.000 2.340 431 D HA -0.065 4.482 4.640 -0.156 0.000 0.220 431 D C 0.327 176.710 176.300 0.139 0.000 1.039 431 D CA -0.212 53.829 54.000 0.068 0.000 0.866 431 D CB -0.456 40.404 40.800 0.101 0.000 0.913 431 D HN -0.001 nan 8.370 nan 0.000 0.523 432 C N 1.325 120.709 119.300 0.141 0.000 2.644 432 C HA 0.436 4.803 4.460 -0.156 0.000 0.417 432 C C 1.843 177.007 174.990 0.290 0.000 1.304 432 C CA 0.786 59.975 59.018 0.284 0.000 2.035 432 C CB -0.079 27.884 27.740 0.371 0.000 2.673 432 C HN 0.575 nan 8.230 nan 0.000 0.602 433 T N 0.348 115.110 114.554 0.347 0.000 2.966 433 T HA 0.248 4.505 4.350 -0.156 0.000 0.254 433 T C 0.355 175.243 174.700 0.313 0.000 0.961 433 T CA 0.604 62.926 62.100 0.371 0.000 0.915 433 T CB -0.127 68.880 68.868 0.231 0.000 1.186 433 T HN 0.851 nan 8.240 nan 0.000 0.505 434 T N -1.388 113.325 114.554 0.266 0.000 2.916 434 T HA 0.823 5.080 4.350 -0.156 0.000 0.292 434 T C 1.390 176.180 174.700 0.149 0.000 1.064 434 T CA -0.249 61.955 62.100 0.173 0.000 1.011 434 T CB 1.627 70.601 68.868 0.177 0.000 1.152 434 T HN 0.098 nan 8.240 nan 0.000 0.510 435 A N 0.071 122.954 122.820 0.106 0.000 1.930 435 A HA -0.009 4.217 4.320 -0.156 0.000 0.217 435 A C 1.994 179.524 177.584 -0.089 0.000 1.175 435 A CA 1.642 53.709 52.037 0.050 0.000 0.627 435 A CB -1.445 17.648 19.000 0.155 0.000 0.815 435 A HN 1.023 nan 8.150 nan 0.000 0.443 436 H N -0.614 118.495 119.070 0.066 0.000 2.352 436 H HA -0.054 5.068 4.556 0.944 0.000 0.299 436 H C 2.363 177.670 175.328 -0.036 0.000 1.097 436 H CA 1.664 57.682 56.048 -0.049 0.000 1.311 436 H CB -0.253 29.605 29.762 0.161 0.000 1.377 436 H HN 0.491 nan 8.280 nan 0.000 0.504 437 G N 0.055 108.963 108.800 0.179 0.000 2.440 437 G HA2 -0.295 3.571 3.960 -0.156 0.000 0.218 437 G HA3 -0.295 3.571 3.960 -0.156 0.000 0.218 437 G C 1.591 176.645 174.900 0.257 0.000 1.154 437 G CA 1.182 46.400 45.100 0.197 0.000 0.767 437 G HN 0.318 nan 8.290 nan 0.000 0.552 438 M N -0.619 119.061 119.600 0.134 0.000 2.175 438 M HA 0.091 4.477 4.480 -0.156 0.000 0.264 438 M C 2.300 178.644 176.300 0.074 0.000 1.063 438 M CA 1.060 56.386 55.300 0.044 0.000 1.119 438 M CB -0.381 31.994 32.600 -0.374 0.000 1.377 438 M HN 0.306 nan 8.290 nan 0.000 0.415 439 F N 1.405 121.138 119.950 -0.362 0.000 2.095 439 F HA -0.310 4.211 4.527 -0.010 0.000 0.298 439 F C 2.178 177.884 175.800 -0.157 0.000 1.104 439 F CA 1.865 59.606 58.000 -0.432 0.000 1.232 439 F CB -0.196 38.194 39.000 -1.016 0.000 0.987 439 F HN 0.169 nan 8.300 nan 0.000 0.475 440 N N -0.253 118.277 118.700 -0.284 0.000 2.069 440 N HA -0.272 4.374 4.740 -0.156 0.000 0.191 440 N C 1.778 177.137 175.510 -0.251 0.000 1.031 440 N CA 2.139 54.977 53.050 -0.352 0.000 0.852 440 N CB -0.818 37.528 38.487 -0.236 0.000 1.018 440 N HN 0.485 nan 8.380 nan 0.000 0.423 441 Y N 0.248 120.508 120.300 -0.067 0.000 2.165 441 Y HA -0.119 4.334 4.550 -0.162 0.000 0.286 441 Y C 2.178 178.044 175.900 -0.056 0.000 1.155 441 Y CA 1.187 59.262 58.100 -0.041 0.000 1.164 441 Y CB -0.093 38.446 38.460 0.132 0.000 0.978 441 Y HN 0.139 nan 8.280 nan 0.000 0.513 442 I N -1.680 118.987 120.570 0.162 0.000 2.286 442 I HA -0.311 3.765 4.170 -0.156 0.000 0.245 442 I C 2.276 178.371 176.117 -0.037 0.000 1.104 442 I CA 0.669 62.018 61.300 0.081 0.000 1.397 442 I CB -0.436 37.622 38.000 0.098 0.000 1.072 442 I HN 0.292 nan 8.210 nan 0.000 0.417 443 C N 0.883 120.061 119.300 -0.204 0.000 2.413 443 C HA -0.163 4.203 4.460 -0.156 0.000 0.276 443 C C 2.605 177.520 174.990 -0.126 0.000 1.248 443 C CA 0.962 59.844 59.018 -0.227 0.000 1.742 443 C CB -1.444 26.027 27.740 -0.448 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.244 118.361 118.700 -0.159 0.000 2.188 444 N HA -0.123 4.524 4.740 -0.156 0.000 0.184 444 N C 1.432 176.860 175.510 -0.136 0.000 1.018 444 N CA 1.372 54.316 53.050 -0.176 0.000 0.858 444 N CB -0.800 37.510 38.487 -0.295 0.000 0.989 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.331 119.272 119.070 -0.216 0.000 2.293 445 H HA -0.024 4.439 4.556 -0.155 0.000 0.300 445 H C 1.835 177.210 175.328 0.078 0.000 1.082 445 H CA 1.713 57.715 56.048 -0.076 0.000 1.308 445 H CB 0.035 29.799 29.762 0.002 0.000 1.375 445 H HN -0.105 nan 8.280 nan 0.000 0.495 446 V N 1.018 121.101 119.914 0.282 0.000 2.324 446 V HA -0.286 3.741 4.120 -0.156 0.000 0.250 446 V C 2.501 178.683 176.094 0.148 0.000 1.060 446 V CA 2.337 64.756 62.300 0.200 0.000 1.042 446 V CB -0.556 31.312 31.823 0.075 0.000 0.650 446 V HN 0.440 nan 8.190 nan 0.000 0.450 447 K N -1.067 119.390 120.400 0.095 0.000 2.057 447 K HA -0.213 4.014 4.320 -0.156 0.000 0.206 447 K C 2.269 178.927 176.600 0.098 0.000 1.050 447 K CA 1.695 58.023 56.287 0.068 0.000 0.935 447 K CB -0.315 32.201 32.500 0.026 0.000 0.715 447 K HN 0.523 nan 8.250 nan 0.000 0.439 448 Y N 0.822 121.137 120.300 0.024 0.000 2.145 448 Y HA -0.207 4.249 4.550 -0.158 0.000 0.286 448 Y C 1.996 177.953 175.900 0.095 0.000 1.145 448 Y CA 1.849 59.991 58.100 0.071 0.000 1.148 448 Y CB -0.425 38.118 38.460 0.139 0.000 0.981 448 Y HN 0.149 nan 8.280 nan 0.000 0.507 449 A N -0.750 122.209 122.820 0.232 0.000 1.933 449 A HA -0.161 4.066 4.320 -0.156 0.000 0.218 449 A C 2.199 179.831 177.584 0.079 0.000 1.175 449 A CA 2.214 54.348 52.037 0.161 0.000 0.628 449 A CB -1.281 17.872 19.000 0.254 0.000 0.814 449 A HN 0.528 nan 8.150 nan 0.000 0.444 450 T N -0.358 114.246 114.554 0.085 0.000 2.701 450 T HA -0.096 4.160 4.350 -0.156 0.000 0.263 450 T C 1.103 175.809 174.700 0.009 0.000 1.040 450 T CA 1.330 63.472 62.100 0.070 0.000 1.147 450 T CB -0.377 68.537 68.868 0.077 0.000 0.865 450 T HN 0.638 nan 8.240 nan 0.000 0.426 451 N N 1.127 119.804 118.700 -0.039 0.000 2.727 451 N HA -0.222 4.425 4.740 -0.156 0.000 0.249 451 N C -0.410 175.072 175.510 -0.046 0.000 1.048 451 N CA 0.781 53.782 53.050 -0.082 0.000 0.714 451 N CB -1.594 36.800 38.487 -0.156 0.000 0.959 451 N HN 0.612 nan 8.380 nan 0.000 0.544 452 K N -2.510 117.877 120.400 -0.022 0.000 3.016 452 K HA -0.218 4.008 4.320 -0.156 0.000 0.262 452 K C 1.021 177.608 176.600 -0.022 0.000 1.043 452 K CA 1.032 57.308 56.287 -0.018 0.000 0.761 452 K CB -1.791 30.695 32.500 -0.023 0.000 1.230 452 K HN 0.952 nan 8.250 nan 0.000 0.485 453 G N 0.429 109.223 108.800 -0.009 0.000 2.218 453 G HA2 -0.325 3.541 3.960 -0.156 0.000 0.216 453 G HA3 -0.325 3.541 3.960 -0.156 0.000 0.216 453 G C -0.144 174.747 174.900 -0.016 0.000 0.994 453 G CA 0.114 45.210 45.100 -0.006 0.000 0.637 453 G HN 0.492 nan 8.290 nan 0.000 0.505 454 N N 1.375 120.052 118.700 -0.038 0.000 3.083 454 N HA 0.447 5.093 4.740 -0.156 0.000 0.260 454 N C 0.673 176.151 175.510 -0.054 0.000 1.163 454 N CA -0.496 52.512 53.050 -0.070 0.000 1.060 454 N CB -0.137 38.303 38.487 -0.079 0.000 1.345 454 N HN 0.345 nan 8.380 nan 0.000 0.515 455 L N 1.948 123.168 121.223 -0.005 0.000 2.461 455 L HA 0.231 4.478 4.340 -0.156 0.000 0.272 455 L C 0.590 177.574 176.870 0.190 0.000 1.197 455 L CA 0.155 55.069 54.840 0.124 0.000 0.836 455 L CB 0.396 42.630 42.059 0.292 0.000 1.105 455 L HN 0.339 nan 8.230 nan 0.000 0.477 456 R N 1.212 121.830 120.500 0.196 0.000 2.575 456 R HA 0.358 4.605 4.340 -0.156 0.000 0.293 456 R C -0.820 175.644 176.300 0.274 0.000 0.983 456 R CA -0.653 55.583 56.100 0.227 0.000 0.887 456 R CB 2.141 32.434 30.300 -0.013 0.000 1.184 456 R HN 0.577 nan 8.270 nan 0.000 0.445 457 S N 1.359 117.228 115.700 0.281 0.000 2.562 457 S HA 0.469 4.846 4.470 -0.156 0.000 0.281 457 S C -0.255 174.398 174.600 0.088 0.000 1.333 457 S CA -0.222 58.038 58.200 0.100 0.000 1.052 457 S CB 1.214 64.430 63.200 0.027 0.000 0.884 457 S HN 0.693 nan 8.310 nan 0.000 0.506 458 A N 2.459 125.283 122.820 0.007 0.000 2.594 458 A HA 0.810 5.036 4.320 -0.156 0.000 0.295 458 A C -1.221 176.380 177.584 0.029 0.000 1.071 458 A CA -0.651 51.329 52.037 -0.095 0.000 0.685 458 A CB 1.153 20.005 19.000 -0.246 0.000 1.285 458 A HN 0.799 nan 8.150 nan 0.000 0.405 459 I N 0.424 121.012 120.570 0.031 0.000 2.686 459 I HA 0.692 4.769 4.170 -0.156 0.000 0.295 459 I C -1.038 175.201 176.117 0.203 0.000 1.114 459 I CA -0.170 61.267 61.300 0.227 0.000 1.038 459 I CB 2.455 40.538 38.000 0.138 0.000 1.238 459 I HN 0.599 nan 8.210 nan 0.000 0.420 460 T N 7.684 122.381 114.554 0.238 0.000 2.812 460 T HA 0.571 4.827 4.350 -0.156 0.000 0.282 460 T C -0.453 174.051 174.700 -0.328 0.000 0.990 460 T CA -0.245 61.840 62.100 -0.024 0.000 0.960 460 T CB 0.965 69.828 68.868 -0.009 0.000 0.948 460 T HN 0.297 nan 8.240 nan 0.000 0.438 461 I N 4.104 124.386 120.570 -0.480 0.000 2.354 461 I HA 0.415 4.492 4.170 -0.156 0.000 0.286 461 I C -0.540 175.246 176.117 -0.551 0.000 1.007 461 I CA -0.673 60.369 61.300 -0.430 0.000 1.167 461 I CB 0.739 38.469 38.000 -0.451 0.000 1.320 461 I HN 0.460 nan 8.210 nan 0.000 0.458 462 F N 6.620 126.486 119.950 -0.140 0.000 2.362 462 F HA 0.464 4.902 4.527 -0.147 0.000 0.311 462 F C -1.885 173.769 175.800 -0.243 0.000 1.161 462 F CA -2.297 55.536 58.000 -0.279 0.000 1.085 462 F CB -0.147 38.712 39.000 -0.235 0.000 1.311 462 F HN 0.209 nan 8.300 nan 0.000 0.524 463 P HA 0.014 nan 4.420 nan 0.000 0.267 463 P C -0.989 176.262 177.300 -0.082 0.000 1.200 463 P CA -0.245 62.692 63.100 -0.270 0.000 0.772 463 P CB 0.258 31.644 31.700 -0.523 0.000 0.855 464 Q N 2.786 122.503 119.800 -0.139 0.000 2.492 464 Q HA 0.117 4.363 4.340 -0.156 0.000 0.238 464 Q C 0.135 176.011 176.000 -0.206 0.000 1.045 464 Q CA -0.486 55.023 55.803 -0.489 0.000 0.934 464 Q CB 0.670 28.837 28.738 -0.952 0.000 1.276 464 Q HN 0.318 nan 8.270 nan 0.000 0.521 465 R N 0.359 120.731 120.500 -0.214 0.000 2.623 465 R HA 0.021 4.267 4.340 -0.156 0.000 0.271 465 R C 0.239 176.493 176.300 -0.077 0.000 1.043 465 R CA 0.977 57.034 56.100 -0.072 0.000 1.083 465 R CB 0.557 30.811 30.300 -0.077 0.000 0.974 465 R HN 0.965 nan 8.270 nan 0.000 0.436 466 T N -0.614 113.936 114.554 -0.007 0.000 3.556 466 T HA 0.010 4.267 4.350 -0.156 0.000 0.204 466 T C 0.897 175.595 174.700 -0.004 0.000 0.896 466 T CA 0.260 62.346 62.100 -0.023 0.000 1.380 466 T CB -0.332 68.516 68.868 -0.033 0.000 1.584 466 T HN 0.714 nan 8.240 nan 0.000 0.411 467 D N 0.848 121.265 120.400 0.028 0.000 2.339 467 D HA 0.291 4.838 4.640 -0.156 0.000 0.217 467 D C 1.616 177.953 176.300 0.062 0.000 1.050 467 D CA 0.627 54.654 54.000 0.046 0.000 0.856 467 D CB -0.480 40.355 40.800 0.059 0.000 0.922 467 D HN 0.955 nan 8.370 nan 0.000 0.518 468 G N 0.744 109.586 108.800 0.070 0.000 2.179 468 G HA2 -0.362 3.505 3.960 -0.156 0.000 0.260 468 G HA3 -0.362 3.505 3.960 -0.156 0.000 0.260 468 G C 0.984 175.918 174.900 0.057 0.000 0.977 468 G CA 0.435 45.566 45.100 0.051 0.000 0.641 468 G HN 0.453 nan 8.290 nan 0.000 0.533 469 K N -0.547 119.917 120.400 0.108 0.000 2.358 469 K HA 0.234 4.461 4.320 -0.156 0.000 0.200 469 K C 0.500 177.021 176.600 -0.132 0.000 1.030 469 K CA 0.131 56.426 56.287 0.014 0.000 1.097 469 K CB 0.303 32.811 32.500 0.013 0.000 0.862 469 K HN 0.526 nan 8.250 nan 0.000 0.534 470 H N -0.005 119.070 119.070 0.008 0.000 2.651 470 H HA 0.170 4.632 4.556 -0.157 0.000 0.241 470 H C -1.156 174.180 175.328 0.014 0.000 1.225 470 H CA -0.777 55.269 56.048 -0.004 0.000 0.942 470 H CB 0.260 30.037 29.762 0.025 0.000 1.996 470 H HN -0.022 nan 8.280 nan 0.000 0.600 471 D N 0.510 120.963 120.400 0.089 0.000 2.424 471 D HA 0.005 4.552 4.640 -0.156 0.000 0.244 471 D C 0.000 176.337 176.300 0.062 0.000 1.134 471 D CA 0.342 54.415 54.000 0.121 0.000 0.881 471 D CB 0.461 41.307 40.800 0.076 0.000 1.191 471 D HN 0.118 nan 8.370 nan 0.000 0.445 472 F N 2.540 122.519 119.950 0.048 0.000 2.427 472 F HA 0.351 4.781 4.527 -0.162 0.000 0.352 472 F C 1.091 176.910 175.800 0.031 0.000 1.100 472 F CA -0.078 57.934 58.000 0.020 0.000 1.191 472 F CB 0.645 39.660 39.000 0.024 0.000 1.128 472 F HN -0.133 nan 8.300 nan 0.000 0.533 473 R N 1.689 122.284 120.500 0.157 0.000 2.626 473 R HA 0.486 4.733 4.340 -0.156 0.000 0.274 473 R C -1.678 174.734 176.300 0.187 0.000 1.031 473 R CA -0.969 55.227 56.100 0.160 0.000 0.898 473 R CB 2.035 32.425 30.300 0.150 0.000 1.222 473 R HN 0.354 nan 8.270 nan 0.000 0.455 474 V N 3.139 123.142 119.914 0.149 0.000 2.406 474 V HA 0.132 4.159 4.120 -0.156 0.000 0.272 474 V C 0.525 176.773 176.094 0.258 0.000 1.043 474 V CA -0.377 62.020 62.300 0.162 0.000 0.915 474 V CB 1.090 32.951 31.823 0.063 0.000 0.988 474 V HN 0.727 nan 8.190 nan 0.000 0.466 475 W N 2.308 123.639 121.300 0.051 0.000 2.436 475 W HA 0.007 4.589 4.660 -0.130 0.000 0.284 475 W C 1.087 177.631 176.519 0.042 0.000 1.225 475 W CA -0.257 57.205 57.345 0.195 0.000 1.271 475 W CB -0.711 29.017 29.460 0.446 0.000 1.114 475 W HN 0.532 nan 8.180 nan 0.000 0.559 476 N N -0.024 118.667 118.700 -0.015 0.000 2.441 476 N HA -0.022 4.625 4.740 -0.156 0.000 0.251 476 N C 1.079 176.386 175.510 -0.338 0.000 1.242 476 N CA 0.728 53.431 53.050 -0.579 0.000 0.898 476 N CB 0.606 38.886 38.487 -0.344 0.000 1.100 476 N HN -0.233 nan 8.380 nan 0.000 0.443 477 S N 0.517 116.000 115.700 -0.362 0.000 2.395 477 S HA -0.040 4.337 4.470 -0.156 0.000 0.225 477 S C 0.313 174.802 174.600 -0.185 0.000 1.027 477 S CA 0.938 59.023 58.200 -0.191 0.000 0.965 477 S CB 0.030 63.178 63.200 -0.086 0.000 0.812 477 S HN 0.586 nan 8.310 nan 0.000 0.482 478 Q N -0.667 119.006 119.800 -0.211 0.000 2.423 478 Q HA 0.459 4.706 4.340 -0.156 0.000 0.278 478 Q C 0.338 176.189 176.000 -0.248 0.000 1.097 478 Q CA -0.439 55.235 55.803 -0.215 0.000 0.809 478 Q CB 1.800 30.450 28.738 -0.146 0.000 1.391 478 Q HN 0.081 nan 8.270 nan 0.000 0.428 479 L N 0.549 121.624 121.223 -0.247 0.000 2.083 479 L HA -0.018 4.228 4.340 -0.156 0.000 0.209 479 L C 0.539 177.255 176.870 -0.257 0.000 1.083 479 L CA 1.320 56.031 54.840 -0.214 0.000 0.752 479 L CB -0.064 41.874 42.059 -0.201 0.000 0.899 479 L HN 0.490 nan 8.230 nan 0.000 0.433 480 I N -0.428 119.903 120.570 -0.398 0.000 2.389 480 I HA 0.386 4.463 4.170 -0.156 0.000 0.288 480 I C -0.145 175.383 176.117 -0.982 0.000 0.999 480 I CA -0.303 60.605 61.300 -0.654 0.000 1.129 480 I CB 1.733 39.278 38.000 -0.758 0.000 1.288 480 I HN 0.053 nan 8.210 nan 0.000 0.444 481 R N 4.094 124.133 120.500 -0.768 0.000 2.712 481 R HA 0.470 4.717 4.340 -0.156 0.000 0.272 481 R C -1.810 174.271 176.300 -0.364 0.000 1.032 481 R CA -0.919 54.832 56.100 -0.581 0.000 0.874 481 R CB 2.359 32.527 30.300 -0.220 0.000 1.256 481 R HN 0.424 nan 8.270 nan 0.000 0.468 482 Y N 0.344 120.670 120.300 0.044 0.000 2.352 482 Y HA 0.510 4.967 4.550 -0.156 0.000 0.326 482 Y C 0.785 176.749 175.900 0.107 0.000 1.166 482 Y CA -0.852 57.326 58.100 0.130 0.000 1.182 482 Y CB 1.764 40.387 38.460 0.271 0.000 1.216 482 Y HN 0.629 nan 8.280 nan 0.000 0.474 483 A N 1.666 124.649 122.820 0.273 0.000 2.406 483 A HA 0.582 4.809 4.320 -0.156 0.000 0.243 483 A C 0.390 177.888 177.584 -0.143 0.000 1.082 483 A CA 0.363 52.404 52.037 0.006 0.000 0.786 483 A CB -0.182 18.819 19.000 0.001 0.000 1.029 483 A HN 0.877 nan 8.150 nan 0.000 0.495 484 G N -0.782 107.795 108.800 -0.373 0.000 2.591 484 G HA2 0.599 4.466 3.960 -0.156 0.000 0.306 484 G HA3 0.599 4.466 3.960 -0.156 0.000 0.306 484 G C -1.582 173.055 174.900 -0.437 0.000 1.334 484 G CA -0.329 44.602 45.100 -0.282 0.000 0.981 484 G HN 0.568 nan 8.290 nan 0.000 0.491 485 Y N 0.762 121.081 120.300 0.032 0.000 2.361 485 Y HA 0.378 4.833 4.550 -0.158 0.000 0.328 485 Y C 0.451 176.351 175.900 0.000 0.000 1.044 485 Y CA -1.047 57.067 58.100 0.023 0.000 1.085 485 Y CB 2.238 40.710 38.460 0.019 0.000 1.194 485 Y HN 0.268 nan 8.280 nan 0.000 0.438 486 K N 3.811 124.292 120.400 0.135 0.000 2.416 486 K HA 0.137 4.364 4.320 -0.156 0.000 0.283 486 K C -0.264 176.377 176.600 0.070 0.000 1.037 486 K CA -0.222 56.110 56.287 0.076 0.000 0.995 486 K CB 0.604 33.135 32.500 0.051 0.000 0.938 486 K HN 0.613 nan 8.250 nan 0.000 0.475 487 Q N 2.726 122.551 119.800 0.041 0.000 2.214 487 Q HA 0.143 4.389 4.340 -0.156 0.000 0.251 487 Q C -1.719 174.285 176.000 0.007 0.000 0.936 487 Q CA -1.886 53.927 55.803 0.018 0.000 0.894 487 Q CB 0.970 29.712 28.738 0.006 0.000 1.252 487 Q HN 0.336 nan 8.270 nan 0.000 0.448 488 P HA -0.215 nan 4.420 nan 0.000 0.216 488 P C 0.913 178.210 177.300 -0.006 0.000 1.153 488 P CA 1.175 64.271 63.100 -0.007 0.000 0.858 488 P CB 0.253 31.944 31.700 -0.014 0.000 0.789 489 D N -1.147 119.248 120.400 -0.009 0.000 2.200 489 D HA -0.226 4.321 4.640 -0.156 0.000 0.192 489 D C 1.649 177.946 176.300 -0.006 0.000 1.008 489 D CA 2.282 56.276 54.000 -0.009 0.000 0.872 489 D CB -0.511 40.282 40.800 -0.011 0.000 0.923 489 D HN 0.273 nan 8.370 nan 0.000 0.447 490 G N -0.677 108.122 108.800 -0.002 0.000 2.213 490 G HA2 -0.261 3.606 3.960 -0.156 0.000 0.226 490 G HA3 -0.261 3.606 3.960 -0.156 0.000 0.226 490 G C 0.477 175.375 174.900 -0.003 0.000 0.992 490 G CA 0.832 45.932 45.100 0.001 0.000 0.632 490 G HN 0.699 nan 8.290 nan 0.000 0.511 491 S N -0.236 115.460 115.700 -0.008 0.000 2.655 491 S HA 0.712 5.089 4.470 -0.156 0.000 0.265 491 S C 0.016 174.612 174.600 -0.007 0.000 1.240 491 S CA 0.577 58.767 58.200 -0.016 0.000 0.986 491 S CB 1.820 65.009 63.200 -0.019 0.000 0.985 491 S HN 0.598 nan 8.310 nan 0.000 0.562 492 T N 1.589 116.130 114.554 -0.021 0.000 2.807 492 T HA 0.511 4.767 4.350 -0.156 0.000 0.279 492 T C -0.772 173.919 174.700 -0.016 0.000 0.993 492 T CA -0.493 61.600 62.100 -0.010 0.000 0.970 492 T CB 1.019 69.865 68.868 -0.036 0.000 0.950 492 T HN 0.579 nan 8.240 nan 0.000 0.441 493 L N 3.684 124.933 121.223 0.043 0.000 2.307 493 L HA 0.739 4.986 4.340 -0.156 0.000 0.282 493 L C 0.723 177.636 176.870 0.072 0.000 1.051 493 L CA 1.127 56.000 54.840 0.055 0.000 0.804 493 L CB 0.068 42.184 42.059 0.094 0.000 1.197 493 L HN 0.963 nan 8.230 nan 0.000 0.431 494 G N 3.838 112.607 108.800 -0.051 0.000 2.499 494 G HA2 -0.237 3.630 3.960 -0.156 0.000 0.232 494 G HA3 -0.237 3.630 3.960 -0.156 0.000 0.232 494 G C -0.745 173.896 174.900 -0.432 0.000 1.251 494 G CA 0.012 45.049 45.100 -0.105 0.000 0.917 494 G HN 0.850 nan 8.290 nan 0.000 0.580 495 D N 1.591 121.863 120.400 -0.213 0.000 2.380 495 D HA 0.537 5.083 4.640 -0.156 0.000 0.230 495 D C -0.940 175.305 176.300 -0.092 0.000 1.154 495 D CA -1.955 51.912 54.000 -0.223 0.000 0.859 495 D CB 1.328 42.306 40.800 0.298 0.000 1.045 495 D HN -0.005 nan 8.370 nan 0.000 0.495 496 P HA -0.079 nan 4.420 nan 0.000 0.222 496 P C 0.963 178.298 177.300 0.058 0.000 1.147 496 P CA 0.809 63.897 63.100 -0.021 0.000 0.790 496 P CB 0.223 31.913 31.700 -0.016 0.000 0.780 497 A N -0.274 122.605 122.820 0.098 0.000 2.076 497 A HA -0.162 4.065 4.320 -0.156 0.000 0.220 497 A C 1.611 179.274 177.584 0.133 0.000 1.160 497 A CA 1.520 53.639 52.037 0.138 0.000 0.653 497 A CB -0.870 18.239 19.000 0.181 0.000 0.801 497 A HN 0.182 nan 8.150 nan 0.000 0.455 498 N N -0.722 118.042 118.700 0.108 0.000 2.282 498 N HA 0.164 4.811 4.740 -0.156 0.000 0.240 498 N C 0.965 176.509 175.510 0.056 0.000 1.182 498 N CA 0.149 53.266 53.050 0.112 0.000 0.874 498 N CB 0.832 39.393 38.487 0.123 0.000 1.126 498 N HN 0.190 nan 8.380 nan 0.000 0.516 499 V N 0.989 120.921 119.914 0.030 0.000 2.295 499 V HA -0.247 3.780 4.120 -0.156 0.000 0.246 499 V C 2.609 178.689 176.094 -0.024 0.000 1.049 499 V CA 1.823 64.114 62.300 -0.015 0.000 1.024 499 V CB -0.299 31.529 31.823 0.009 0.000 0.648 499 V HN 0.362 nan 8.190 nan 0.000 0.447 500 Q N -0.920 118.881 119.800 0.002 0.000 2.046 500 Q HA -0.234 4.012 4.340 -0.156 0.000 0.200 500 Q C 2.169 178.033 176.000 -0.227 0.000 0.975 500 Q CA 2.151 57.905 55.803 -0.081 0.000 0.836 500 Q CB -0.214 28.515 28.738 -0.015 0.000 0.896 500 Q HN 0.617 nan 8.270 nan 0.000 0.428 501 F N 0.845 120.597 119.950 -0.329 0.000 2.134 501 F HA -0.173 4.256 4.527 -0.163 0.000 0.299 501 F C 2.102 177.754 175.800 -0.246 0.000 1.097 501 F CA 1.874 59.629 58.000 -0.408 0.000 1.264 501 F CB -0.478 38.390 39.000 -0.220 0.000 1.001 501 F HN 0.024 nan 8.300 nan 0.000 0.479 502 T N 0.134 114.600 114.554 -0.146 0.000 2.684 502 T HA -0.245 4.011 4.350 -0.156 0.000 0.267 502 T C 1.733 176.342 174.700 -0.151 0.000 1.036 502 T CA 1.958 63.950 62.100 -0.181 0.000 1.148 502 T CB -0.396 68.371 68.868 -0.168 0.000 0.863 502 T HN 0.387 nan 8.240 nan 0.000 0.436 503 E N 0.430 120.545 120.200 -0.142 0.000 2.085 503 E HA -0.086 4.171 4.350 -0.156 0.000 0.194 503 E C 2.186 178.686 176.600 -0.166 0.000 0.994 503 E CA 0.995 57.332 56.400 -0.104 0.000 0.801 503 E CB -0.319 29.326 29.700 -0.091 0.000 0.743 503 E HN 0.483 nan 8.360 nan 0.000 0.453 504 I N 0.599 120.993 120.570 -0.293 0.000 2.208 504 I HA -0.356 3.721 4.170 -0.156 0.000 0.245 504 I C 2.418 178.360 176.117 -0.292 0.000 1.097 504 I CA 0.742 61.863 61.300 -0.298 0.000 1.363 504 I CB -0.306 37.466 38.000 -0.379 0.000 1.051 504 I HN 0.281 nan 8.210 nan 0.000 0.413 505 C N 0.734 119.779 119.300 -0.425 0.000 2.432 505 C HA -0.154 4.213 4.460 -0.156 0.000 0.277 505 C C 2.731 177.717 174.990 -0.007 0.000 1.249 505 C CA 0.683 59.514 59.018 -0.312 0.000 1.725 505 C CB -0.852 26.596 27.740 -0.487 0.000 2.028 505 C HN 0.435 nan 8.230 nan 0.000 0.477 506 I N 0.795 121.410 120.570 0.076 0.000 2.226 506 I HA -0.270 3.807 4.170 -0.156 0.000 0.245 506 I C 2.833 178.945 176.117 -0.008 0.000 1.100 506 I CA 1.753 63.112 61.300 0.098 0.000 1.374 506 I CB -0.738 37.317 38.000 0.092 0.000 1.057 506 I HN 0.477 nan 8.210 nan 0.000 0.413 507 Q N 0.826 120.588 119.800 -0.064 0.000 2.181 507 Q HA -0.250 3.997 4.340 -0.156 0.000 0.205 507 Q C 1.739 177.665 176.000 -0.122 0.000 0.980 507 Q CA 1.356 57.096 55.803 -0.106 0.000 0.862 507 Q CB -0.035 28.617 28.738 -0.143 0.000 0.905 507 Q HN 0.507 nan 8.270 nan 0.000 0.429 508 Q N -0.864 118.867 119.800 -0.114 0.000 2.403 508 Q HA 0.107 4.354 4.340 -0.156 0.000 0.203 508 Q C 0.843 176.799 176.000 -0.074 0.000 0.932 508 Q CA 0.907 56.646 55.803 -0.107 0.000 0.945 508 Q CB 0.991 29.661 28.738 -0.113 0.000 1.045 508 Q HN 0.656 nan 8.270 nan 0.000 0.511 509 G N 0.044 108.823 108.800 -0.036 0.000 2.184 509 G HA2 -0.207 3.660 3.960 -0.156 0.000 0.206 509 G HA3 -0.207 3.660 3.960 -0.156 0.000 0.206 509 G C -0.466 174.462 174.900 0.046 0.000 0.995 509 G CA -0.281 44.809 45.100 -0.018 0.000 0.651 509 G HN 0.301 nan 8.290 nan 0.000 0.511 510 W N 2.913 124.142 121.300 -0.119 0.000 2.264 510 W HA 0.543 5.103 4.660 -0.165 0.000 0.331 510 W C 0.475 176.961 176.519 -0.055 0.000 1.364 510 W CA -0.248 57.042 57.345 -0.092 0.000 1.253 510 W CB 0.519 29.921 29.460 -0.096 0.000 1.215 510 W HN 0.051 nan 8.180 nan 0.000 0.561 511 K N 6.229 126.359 120.400 -0.449 0.000 2.219 511 K HA 0.417 4.644 4.320 -0.156 0.000 0.280 511 K C 0.066 176.022 176.600 -1.074 0.000 1.104 511 K CA -0.367 55.596 56.287 -0.540 0.000 0.925 511 K CB 0.203 32.510 32.500 -0.321 0.000 1.261 511 K HN 0.492 nan 8.250 nan 0.000 0.445 512 A N 4.419 126.626 122.820 -1.023 0.000 2.450 512 A HA 0.198 4.425 4.320 -0.156 0.000 0.255 512 A C -1.557 175.654 177.584 -0.621 0.000 1.096 512 A CA -1.099 50.222 52.037 -1.193 0.000 0.778 512 A CB 0.133 18.882 19.000 -0.418 0.000 1.031 512 A HN 0.493 nan 8.150 nan 0.000 0.494 513 P HA -0.030 nan 4.420 nan 0.000 0.223 513 P C 0.039 177.193 177.300 -0.243 0.000 1.151 513 P CA 0.231 63.195 63.100 -0.227 0.000 0.787 513 P CB 0.087 31.754 31.700 -0.055 0.000 0.788 514 R N -1.263 119.002 120.500 -0.392 0.000 3.332 514 R HA -0.096 4.150 4.340 -0.156 0.000 0.263 514 R C 0.546 176.648 176.300 -0.329 0.000 1.053 514 R CA 0.411 56.082 56.100 -0.714 0.000 0.705 514 R CB -2.330 27.598 30.300 -0.619 0.000 1.166 514 R HN 0.363 nan 8.270 nan 0.000 0.427 515 G N -0.808 107.949 108.800 -0.072 0.000 2.932 515 G HA2 0.428 4.294 3.960 -0.156 0.000 0.283 515 G HA3 0.428 4.294 3.960 -0.156 0.000 0.283 515 G C 0.248 175.222 174.900 0.123 0.000 1.336 515 G CA -0.591 44.532 45.100 0.038 0.000 1.056 515 G HN 0.194 nan 8.290 nan 0.000 0.522 516 R N -1.453 119.063 120.500 0.027 0.000 2.200 516 R HA 0.192 4.438 4.340 -0.156 0.000 0.208 516 R C -0.139 175.867 176.300 -0.491 0.000 1.033 516 R CA 0.656 56.645 56.100 -0.186 0.000 1.000 516 R CB -0.061 30.068 30.300 -0.286 0.000 0.906 516 R HN 0.367 nan 8.270 nan 0.000 0.462 517 F N 0.922 120.863 119.950 -0.016 0.000 2.566 517 F HA 0.267 4.700 4.527 -0.158 0.000 0.347 517 F C -1.110 174.636 175.800 -0.091 0.000 1.515 517 F CA -1.106 56.608 58.000 -0.478 0.000 1.103 517 F CB 0.933 39.521 39.000 -0.686 0.000 1.385 517 F HN -0.219 nan 8.300 nan 0.000 0.560 518 D N 1.739 122.351 120.400 0.353 0.000 2.316 518 D HA 0.196 4.742 4.640 -0.156 0.000 0.245 518 D C 0.179 176.821 176.300 0.569 0.000 1.171 518 D CA 0.049 54.337 54.000 0.480 0.000 0.856 518 D CB 2.297 43.443 40.800 0.576 0.000 1.090 518 D HN -0.047 nan 8.370 nan 0.000 0.476 519 V N 3.807 124.008 119.914 0.478 0.000 2.485 519 V HA -0.023 4.003 4.120 -0.156 0.000 0.287 519 V C 0.986 177.156 176.094 0.126 0.000 1.022 519 V CA -0.237 62.216 62.300 0.254 0.000 1.067 519 V CB 0.145 32.060 31.823 0.154 0.000 0.967 519 V HN 0.355 nan 8.190 nan 0.000 0.479 520 L N 8.746 129.944 121.223 -0.042 0.000 2.461 520 L HA 0.269 4.516 4.340 -0.156 0.000 0.272 520 L C -1.621 175.072 176.870 -0.294 0.000 1.197 520 L CA -1.236 53.435 54.840 -0.283 0.000 0.836 520 L CB 0.538 42.531 42.059 -0.110 0.000 1.105 520 L HN 0.488 nan 8.230 nan 0.000 0.477 521 P HA 0.150 nan 4.420 nan 0.000 0.274 521 P C -0.908 176.311 177.300 -0.134 0.000 1.246 521 P CA -0.426 62.464 63.100 -0.351 0.000 0.795 521 P CB 0.733 32.072 31.700 -0.603 0.000 1.006 522 L N 1.288 122.497 121.223 -0.022 0.000 2.371 522 L HA 0.329 4.576 4.340 -0.156 0.000 0.272 522 L C 0.636 177.551 176.870 0.074 0.000 1.124 522 L CA -0.459 54.431 54.840 0.084 0.000 0.816 522 L CB 0.203 42.344 42.059 0.136 0.000 1.129 522 L HN 0.235 nan 8.230 nan 0.000 0.448 523 L N 5.022 126.334 121.223 0.149 0.000 2.318 523 L HA 0.481 4.728 4.340 -0.156 0.000 0.277 523 L C -0.832 176.015 176.870 -0.039 0.000 1.008 523 L CA -0.311 54.523 54.840 -0.010 0.000 0.846 523 L CB 1.085 43.154 42.059 0.017 0.000 1.220 523 L HN 0.490 nan 8.230 nan 0.000 0.423 524 L N 4.245 125.429 121.223 -0.066 0.000 2.307 524 L HA 0.501 4.747 4.340 -0.156 0.000 0.284 524 L C -0.300 176.453 176.870 -0.196 0.000 1.023 524 L CA -0.434 54.371 54.840 -0.059 0.000 0.810 524 L CB 1.875 43.945 42.059 0.018 0.000 1.231 524 L HN 0.556 nan 8.230 nan 0.000 0.423 525 Q N 3.026 122.716 119.800 -0.185 0.000 2.341 525 Q HA 0.708 4.955 4.340 -0.156 0.000 0.268 525 Q C -1.440 174.383 176.000 -0.294 0.000 1.013 525 Q CA -0.614 55.041 55.803 -0.248 0.000 0.798 525 Q CB 2.077 30.744 28.738 -0.119 0.000 1.253 525 Q HN 0.767 nan 8.270 nan 0.000 0.457 526 A N 4.220 126.793 122.820 -0.412 0.000 2.318 526 A HA 0.386 4.613 4.320 -0.156 0.000 0.324 526 A C 0.149 177.226 177.584 -0.845 0.000 1.170 526 A CA -0.319 51.212 52.037 -0.844 0.000 0.810 526 A CB 0.607 19.356 19.000 -0.418 0.000 1.198 526 A HN 1.147 nan 8.150 nan 0.000 0.484 527 N N 1.096 118.960 118.700 -1.394 0.000 2.725 527 N HA -0.243 4.403 4.740 -0.156 0.000 0.249 527 N C 0.984 176.347 175.510 -0.245 0.000 1.103 527 N CA 1.197 53.926 53.050 -0.536 0.000 0.707 527 N CB -0.706 37.659 38.487 -0.205 0.000 1.043 527 N HN 2.235 nan 8.380 nan 0.000 0.553 528 G N -1.218 107.423 108.800 -0.265 0.000 2.184 528 G HA2 -0.327 3.539 3.960 -0.156 0.000 0.264 528 G HA3 -0.327 3.539 3.960 -0.156 0.000 0.264 528 G C 0.141 174.978 174.900 -0.106 0.000 0.975 528 G CA 0.490 45.495 45.100 -0.159 0.000 0.642 528 G HN 0.575 nan 8.290 nan 0.000 0.536 529 N N 1.367 119.967 118.700 -0.167 0.000 2.399 529 N HA 0.256 4.902 4.740 -0.156 0.000 0.250 529 N C 0.002 175.414 175.510 -0.163 0.000 1.272 529 N CA -0.128 52.849 53.050 -0.123 0.000 0.928 529 N CB 0.326 38.735 38.487 -0.130 0.000 1.158 529 N HN 0.200 nan 8.380 nan 0.000 0.463 530 D N 1.478 121.803 120.400 -0.124 0.000 2.455 530 D HA 0.087 4.633 4.640 -0.156 0.000 0.241 530 D C -1.821 174.195 176.300 -0.473 0.000 1.138 530 D CA -0.447 53.357 54.000 -0.326 0.000 0.877 530 D CB 0.140 40.895 40.800 -0.075 0.000 1.187 530 D HN 0.287 nan 8.370 nan 0.000 0.451 531 P HA 0.111 nan 4.420 nan 0.000 0.272 531 P C -0.528 176.492 177.300 -0.467 0.000 1.223 531 P CA -0.109 62.523 63.100 -0.779 0.000 0.784 531 P CB 1.155 31.923 31.700 -1.553 0.000 0.923 532 E N 0.522 120.516 120.200 -0.342 0.000 2.277 532 E HA 0.491 4.748 4.350 -0.156 0.000 0.266 532 E C -0.633 175.666 176.600 -0.502 0.000 0.901 532 E CA -1.014 55.159 56.400 -0.377 0.000 0.782 532 E CB 1.610 31.092 29.700 -0.363 0.000 1.228 532 E HN 0.346 nan 8.360 nan 0.000 0.424 533 L N 2.404 123.226 121.223 -0.668 0.000 2.312 533 L HA 0.487 4.734 4.340 -0.156 0.000 0.281 533 L C -1.044 175.211 176.870 -1.024 0.000 1.070 533 L CA -0.292 54.189 54.840 -0.599 0.000 0.805 533 L CB 0.355 42.192 42.059 -0.369 0.000 1.174 533 L HN 0.424 nan 8.230 nan 0.000 0.434 534 F N 0.855 120.567 119.950 -0.397 0.000 2.591 534 F HA 0.354 4.130 4.527 -1.252 0.000 0.309 534 F C -0.126 175.411 175.800 -0.438 0.000 1.098 534 F CA -0.668 56.945 58.000 -0.645 0.000 0.937 534 F CB 1.821 40.061 39.000 -1.266 0.000 1.250 534 F HN 0.339 nan 8.300 nan 0.000 0.447 535 Q N 3.466 123.172 119.800 -0.157 0.000 2.278 535 Q HA 0.520 4.767 4.340 -0.156 0.000 0.257 535 Q C -0.604 175.534 176.000 0.230 0.000 0.928 535 Q CA -0.596 55.234 55.803 0.046 0.000 0.932 535 Q CB 1.079 29.888 28.738 0.118 0.000 1.221 535 Q HN 0.691 nan 8.270 nan 0.000 0.434 536 I N 6.594 127.333 120.570 0.282 0.000 2.752 536 I HA 0.011 4.088 4.170 -0.156 0.000 0.289 536 I C -1.903 174.360 176.117 0.242 0.000 1.197 536 I CA -1.587 59.912 61.300 0.331 0.000 1.432 536 I CB 0.282 38.381 38.000 0.165 0.000 1.359 536 I HN 0.499 nan 8.210 nan 0.000 0.571 537 P HA -0.013 nan 4.420 nan 0.000 0.260 537 P C -1.991 175.380 177.300 0.117 0.000 1.185 537 P CA -0.701 62.493 63.100 0.158 0.000 0.763 537 P CB 0.068 31.832 31.700 0.107 0.000 0.776 538 P HA -0.210 nan 4.420 nan 0.000 0.216 538 P C 1.321 178.669 177.300 0.080 0.000 1.150 538 P CA 1.386 64.548 63.100 0.103 0.000 0.843 538 P CB -0.200 31.562 31.700 0.103 0.000 0.787 539 E N -0.004 120.238 120.200 0.069 0.000 2.472 539 E HA -0.109 4.148 4.350 -0.156 0.000 0.200 539 E C 1.470 178.097 176.600 0.045 0.000 1.046 539 E CA 0.830 57.261 56.400 0.052 0.000 0.871 539 E CB -0.915 28.811 29.700 0.043 0.000 0.806 539 E HN 0.328 nan 8.360 nan 0.000 0.533 540 L N 0.888 122.141 121.223 0.050 0.000 2.567 540 L HA 0.155 4.401 4.340 -0.156 0.000 0.225 540 L C 0.444 177.342 176.870 0.048 0.000 1.119 540 L CA -0.091 54.773 54.840 0.041 0.000 0.871 540 L CB 0.682 42.759 42.059 0.030 0.000 1.036 540 L HN -0.111 nan 8.230 nan 0.000 0.459 541 V N 2.173 122.120 119.914 0.056 0.000 2.320 541 V HA 0.147 4.174 4.120 -0.156 0.000 0.265 541 V C 0.015 176.152 176.094 0.071 0.000 1.048 541 V CA -0.504 61.831 62.300 0.058 0.000 0.865 541 V CB 1.334 33.190 31.823 0.055 0.000 1.043 541 V HN 0.048 nan 8.190 nan 0.000 0.474 542 L N 5.979 127.246 121.223 0.074 0.000 2.313 542 L HA 0.457 4.703 4.340 -0.156 0.000 0.282 542 L C 0.145 177.059 176.870 0.074 0.000 1.092 542 L CA 0.741 55.616 54.840 0.057 0.000 0.831 542 L CB 0.366 42.450 42.059 0.043 0.000 1.159 542 L HN 0.664 nan 8.230 nan 0.000 0.442 543 E N 3.267 123.491 120.200 0.041 0.000 2.299 543 E HA 0.629 4.885 4.350 -0.156 0.000 0.265 543 E C -1.447 175.108 176.600 -0.074 0.000 0.911 543 E CA -1.038 55.386 56.400 0.040 0.000 0.789 543 E CB 2.518 32.277 29.700 0.099 0.000 1.246 543 E HN 0.371 nan 8.360 nan 0.000 0.427 544 V N 3.140 122.980 119.914 -0.123 0.000 2.443 544 V HA 0.316 4.342 4.120 -0.156 0.000 0.293 544 V C -2.345 173.714 176.094 -0.058 0.000 1.021 544 V CA -1.919 60.253 62.300 -0.215 0.000 0.848 544 V CB 1.484 32.922 31.823 -0.641 0.000 0.998 544 V HN 0.546 nan 8.190 nan 0.000 0.424 545 P HA 0.280 nan 4.420 nan 0.000 0.276 545 P C -0.868 176.480 177.300 0.079 0.000 1.230 545 P CA -0.179 62.931 63.100 0.015 0.000 0.776 545 P CB 0.955 32.663 31.700 0.012 0.000 0.888 546 I N 4.520 125.186 120.570 0.161 0.000 2.304 546 I HA 0.320 4.397 4.170 -0.156 0.000 0.291 546 I C 1.177 177.483 176.117 0.315 0.000 1.018 546 I CA -0.353 61.100 61.300 0.255 0.000 1.260 546 I CB 0.228 38.465 38.000 0.395 0.000 1.390 546 I HN 0.438 nan 8.210 nan 0.000 0.475 547 R N 5.258 125.891 120.500 0.222 0.000 2.930 547 R HA 0.558 4.805 4.340 -0.156 0.000 0.257 547 R C -1.169 175.165 176.300 0.058 0.000 1.107 547 R CA -0.675 55.565 56.100 0.232 0.000 0.999 547 R CB 2.142 32.569 30.300 0.213 0.000 1.209 547 R HN 0.578 nan 8.270 nan 0.000 0.486 548 H N 0.853 119.833 119.070 -0.149 0.000 2.572 548 H HA 0.330 4.792 4.556 -0.156 0.000 0.359 548 H C -1.879 173.147 175.328 -0.502 0.000 1.134 548 H CA -2.074 53.725 56.048 -0.416 0.000 1.187 548 H CB 2.631 32.074 29.762 -0.531 0.000 1.597 548 H HN 0.314 nan 8.280 nan 0.000 0.524 549 P HA -0.028 nan 4.420 nan 0.000 0.221 549 P C 0.564 177.579 177.300 -0.476 0.000 1.150 549 P CA 1.094 63.559 63.100 -1.057 0.000 0.800 549 P CB 0.841 31.761 31.700 -1.300 0.000 0.787 550 K N -1.569 118.658 120.400 -0.288 0.000 2.367 550 K HA 0.176 4.402 4.320 -0.156 0.000 0.198 550 K C 0.539 176.967 176.600 -0.286 0.000 1.132 550 K CA 0.119 56.212 56.287 -0.323 0.000 0.941 550 K CB 0.269 32.452 32.500 -0.529 0.000 1.052 550 K HN 0.117 nan 8.250 nan 0.000 0.507 551 F N 2.475 122.297 119.950 -0.212 0.000 2.375 551 F HA 0.114 4.547 4.527 -0.156 0.000 0.362 551 F C 0.801 176.286 175.800 -0.525 0.000 1.129 551 F CA -0.915 56.698 58.000 -0.644 0.000 1.154 551 F CB 0.915 39.062 39.000 -1.422 0.000 1.205 551 F HN -0.087 nan 8.300 nan 0.000 0.513 552 D N 3.219 123.554 120.400 -0.108 0.000 2.182 552 D HA -0.193 4.354 4.640 -0.156 0.000 0.201 552 D C 2.026 178.357 176.300 0.051 0.000 0.986 552 D CA 1.247 55.247 54.000 0.001 0.000 0.847 552 D CB -0.069 40.779 40.800 0.081 0.000 0.942 552 D HN 0.697 nan 8.370 nan 0.000 0.467 553 W N -0.341 121.061 121.300 0.169 0.000 2.699 553 W HA 0.012 4.578 4.660 -0.156 0.000 0.249 553 W C 1.601 178.195 176.519 0.125 0.000 1.280 553 W CA -0.389 57.017 57.345 0.102 0.000 1.345 553 W CB -1.270 28.204 29.460 0.024 0.000 1.128 553 W HN -0.127 nan 8.180 nan 0.000 0.642 554 F N 3.858 123.681 119.950 -0.212 0.000 2.171 554 F HA -0.233 4.200 4.527 -0.156 0.000 0.300 554 F C 2.671 178.539 175.800 0.115 0.000 1.090 554 F CA 2.984 60.945 58.000 -0.065 0.000 1.293 554 F CB -0.108 38.750 39.000 -0.237 0.000 1.013 554 F HN -0.150 nan 8.300 nan 0.000 0.486 555 K N -0.656 119.922 120.400 0.297 0.000 2.209 555 K HA -0.184 4.042 4.320 -0.156 0.000 0.204 555 K C 1.163 177.847 176.600 0.140 0.000 1.048 555 K CA 1.814 58.233 56.287 0.220 0.000 0.940 555 K CB -0.569 32.034 32.500 0.171 0.000 0.729 555 K HN 0.179 nan 8.250 nan 0.000 0.451 556 D N 1.306 121.792 120.400 0.144 0.000 2.348 556 D HA -0.040 4.506 4.640 -0.156 0.000 0.216 556 D C 1.715 178.048 176.300 0.056 0.000 0.970 556 D CA 0.620 54.684 54.000 0.106 0.000 0.889 556 D CB -0.005 40.875 40.800 0.133 0.000 0.912 556 D HN 0.271 nan 8.370 nan 0.000 0.524 557 L N -0.164 121.062 121.223 0.004 0.000 2.376 557 L HA 0.032 4.279 4.340 -0.156 0.000 0.219 557 L C 1.591 178.467 176.870 0.009 0.000 1.133 557 L CA 0.598 55.400 54.840 -0.063 0.000 0.816 557 L CB -0.392 41.506 42.059 -0.268 0.000 0.933 557 L HN 0.097 nan 8.230 nan 0.000 0.449 558 G N 0.662 109.489 108.800 0.046 0.000 2.198 558 G HA2 -0.284 3.582 3.960 -0.156 0.000 0.260 558 G HA3 -0.284 3.582 3.960 -0.156 0.000 0.260 558 G C 0.143 175.092 174.900 0.081 0.000 1.025 558 G CA -0.055 45.096 45.100 0.084 0.000 0.769 558 G HN 0.252 nan 8.290 nan 0.000 0.507 559 L N -0.278 120.962 121.223 0.028 0.000 2.371 559 L HA 0.675 4.921 4.340 -0.156 0.000 0.272 559 L C 0.761 177.556 176.870 -0.125 0.000 1.124 559 L CA -0.213 54.595 54.840 -0.054 0.000 0.816 559 L CB 1.210 43.223 42.059 -0.076 0.000 1.129 559 L HN 0.493 nan 8.230 nan 0.000 0.448 560 K N 1.559 121.724 120.400 -0.391 0.000 2.522 560 K HA 0.528 4.755 4.320 -0.156 0.000 0.275 560 K C -1.885 174.793 176.600 0.130 0.000 1.006 560 K CA -1.031 55.156 56.287 -0.165 0.000 0.890 560 K CB 2.481 34.806 32.500 -0.293 0.000 1.475 560 K HN 0.587 nan 8.250 nan 0.000 0.441 561 W N 1.618 122.932 121.300 0.023 0.000 3.042 561 W HA 0.364 4.934 4.660 -0.150 0.000 0.342 561 W C -1.288 175.316 176.519 0.143 0.000 1.240 561 W CA -0.892 56.516 57.345 0.105 0.000 1.166 561 W CB 1.805 31.201 29.460 -0.108 0.000 1.469 561 W HN 0.698 nan 8.180 nan 0.000 0.579 562 Y N 0.035 120.309 120.300 -0.044 0.000 2.307 562 Y HA 0.579 5.039 4.550 -0.149 0.000 0.324 562 Y C 0.951 177.088 175.900 0.394 0.000 1.238 562 Y CA -0.149 57.979 58.100 0.046 0.000 1.280 562 Y CB 0.390 38.735 38.460 -0.192 0.000 1.248 562 Y HN 0.435 nan 8.280 nan 0.000 0.508 563 G N 1.437 110.498 108.800 0.435 0.000 2.511 563 G HA2 -0.025 3.842 3.960 -0.156 0.000 0.217 563 G HA3 -0.025 3.842 3.960 -0.156 0.000 0.217 563 G C -0.270 174.989 174.900 0.597 0.000 1.133 563 G CA 0.117 45.533 45.100 0.526 0.000 0.792 563 G HN 0.540 nan 8.290 nan 0.000 0.539 564 L N 2.463 123.993 121.223 0.511 0.000 2.277 564 L HA 0.485 4.732 4.340 -0.156 0.000 0.284 564 L C -2.349 174.657 176.870 0.227 0.000 1.028 564 L CA -2.682 52.341 54.840 0.305 0.000 0.835 564 L CB 1.745 43.926 42.059 0.202 0.000 1.215 564 L HN -0.181 nan 8.230 nan 0.000 0.425 565 P HA 0.353 nan 4.420 nan 0.000 0.292 565 P C -1.407 175.793 177.300 -0.166 0.000 1.326 565 P CA -0.322 62.620 63.100 -0.263 0.000 0.787 565 P CB 1.411 32.573 31.700 -0.896 0.000 0.903 566 A N 4.434 127.164 122.820 -0.151 0.000 2.522 566 A HA 0.408 4.635 4.320 -0.156 0.000 0.285 566 A C -0.387 176.965 177.584 -0.387 0.000 1.198 566 A CA -0.657 51.228 52.037 -0.253 0.000 0.742 566 A CB 0.820 19.696 19.000 -0.206 0.000 1.176 566 A HN 0.299 nan 8.150 nan 0.000 0.444 567 V N 2.982 122.499 119.914 -0.661 0.000 2.508 567 V HA 0.237 4.264 4.120 -0.156 0.000 0.281 567 V C 1.250 176.900 176.094 -0.741 0.000 1.041 567 V CA 1.138 62.985 62.300 -0.756 0.000 1.016 567 V CB 1.068 32.212 31.823 -1.131 0.000 0.984 567 V HN 1.078 nan 8.190 nan 0.000 0.478 568 S N 2.018 117.472 115.700 -0.411 0.000 2.603 568 S HA 0.046 4.423 4.470 -0.156 0.000 0.232 568 S C 0.815 175.313 174.600 -0.169 0.000 1.016 568 S CA 0.096 58.137 58.200 -0.265 0.000 0.976 568 S CB -0.384 62.703 63.200 -0.189 0.000 0.921 568 S HN 0.919 nan 8.310 nan 0.000 0.516 569 N N 0.324 118.907 118.700 -0.196 0.000 2.187 569 N HA 0.311 4.957 4.740 -0.156 0.000 0.212 569 N C 0.141 175.542 175.510 -0.180 0.000 1.152 569 N CA -0.470 52.463 53.050 -0.195 0.000 0.872 569 N CB 0.135 38.469 38.487 -0.256 0.000 1.025 569 N HN 0.269 nan 8.380 nan 0.000 0.514 570 M N 1.069 120.637 119.600 -0.054 0.000 2.573 570 M HA 0.371 4.757 4.480 -0.156 0.000 0.309 570 M C -0.824 175.575 176.300 0.165 0.000 1.202 570 M CA -0.954 54.392 55.300 0.077 0.000 0.975 570 M CB 2.434 35.180 32.600 0.244 0.000 1.600 570 M HN 0.072 nan 8.290 nan 0.000 0.479 571 L N 2.327 123.661 121.223 0.186 0.000 2.296 571 L HA 0.520 4.766 4.340 -0.156 0.000 0.286 571 L C -1.396 175.623 176.870 0.249 0.000 1.023 571 L CA -0.943 54.007 54.840 0.184 0.000 0.812 571 L CB 1.238 43.347 42.059 0.084 0.000 1.223 571 L HN 0.565 nan 8.230 nan 0.000 0.421 572 L N 5.146 126.527 121.223 0.264 0.000 2.257 572 L HA 0.420 4.667 4.340 -0.156 0.000 0.290 572 L C -0.369 176.568 176.870 0.111 0.000 1.044 572 L CA 0.269 55.182 54.840 0.121 0.000 0.810 572 L CB 1.177 43.314 42.059 0.131 0.000 1.193 572 L HN 0.700 nan 8.230 nan 0.000 0.425 573 E N 5.896 126.081 120.200 -0.025 0.000 2.134 573 E HA 0.496 4.753 4.350 -0.156 0.000 0.278 573 E C -1.408 175.138 176.600 -0.090 0.000 0.959 573 E CA -0.489 55.895 56.400 -0.026 0.000 0.783 573 E CB 0.922 30.599 29.700 -0.040 0.000 1.095 573 E HN 0.720 nan 8.360 nan 0.000 0.399 574 I N 3.413 123.931 120.570 -0.087 0.000 2.478 574 I HA 0.301 4.378 4.170 -0.156 0.000 0.287 574 I C 0.675 176.562 176.117 -0.384 0.000 1.042 574 I CA -0.710 60.401 61.300 -0.315 0.000 1.067 574 I CB 2.047 39.835 38.000 -0.353 0.000 1.233 574 I HN 0.868 nan 8.210 nan 0.000 0.431 575 G N 4.211 112.738 108.800 -0.454 0.000 2.341 575 G HA2 -0.129 3.737 3.960 -0.156 0.000 0.292 575 G HA3 -0.129 3.737 3.960 -0.156 0.000 0.292 575 G C 1.054 175.995 174.900 0.069 0.000 1.021 575 G CA 0.825 45.861 45.100 -0.108 0.000 0.905 575 G HN 1.579 nan 8.290 nan 0.000 0.508 576 G N -2.048 106.753 108.800 0.003 0.000 2.234 576 G HA2 -0.267 3.600 3.960 -0.156 0.000 0.260 576 G HA3 -0.267 3.600 3.960 -0.156 0.000 0.260 576 G C 0.564 175.434 174.900 -0.050 0.000 0.987 576 G CA 0.676 45.786 45.100 0.017 0.000 0.625 576 G HN 1.327 nan 8.290 nan 0.000 0.532 577 L N 0.395 121.538 121.223 -0.134 0.000 2.418 577 L HA 0.620 4.867 4.340 -0.156 0.000 0.265 577 L C 0.409 177.077 176.870 -0.337 0.000 1.143 577 L CA -0.370 54.283 54.840 -0.312 0.000 0.809 577 L CB 1.011 42.777 42.059 -0.489 0.000 1.124 577 L HN 0.150 nan 8.230 nan 0.000 0.456 578 E N 2.043 121.956 120.200 -0.478 0.000 2.216 578 E HA 0.345 4.602 4.350 -0.156 0.000 0.260 578 E C -1.551 174.782 176.600 -0.445 0.000 0.880 578 E CA -0.356 55.863 56.400 -0.302 0.000 0.765 578 E CB 1.572 31.178 29.700 -0.157 0.000 1.174 578 E HN 0.273 nan 8.360 nan 0.000 0.417 579 F N 2.001 121.935 119.950 -0.027 0.000 2.293 579 F HA 0.106 4.538 4.527 -0.159 0.000 0.370 579 F C 1.476 177.314 175.800 0.063 0.000 1.090 579 F CA -0.475 57.529 58.000 0.008 0.000 1.133 579 F CB 1.113 40.105 39.000 -0.015 0.000 1.360 579 F HN 0.398 nan 8.300 nan 0.000 0.489 580 S N 1.106 116.912 115.700 0.176 0.000 2.522 580 S HA 0.284 4.660 4.470 -0.156 0.000 0.227 580 S C 0.767 175.477 174.600 0.183 0.000 0.986 580 S CA 0.223 58.508 58.200 0.141 0.000 0.929 580 S CB 0.085 63.339 63.200 0.089 0.000 0.769 580 S HN 0.477 nan 8.310 nan 0.000 0.529 581 A N 0.947 123.933 122.820 0.276 0.000 2.410 581 A HA 0.598 4.824 4.320 -0.156 0.000 0.289 581 A C -0.104 177.717 177.584 0.394 0.000 1.200 581 A CA -0.635 51.597 52.037 0.325 0.000 0.751 581 A CB 0.326 19.541 19.000 0.358 0.000 1.161 581 A HN 1.011 nan 8.150 nan 0.000 0.459 582 C N 0.553 120.029 119.300 0.293 0.000 3.181 582 C HA 0.443 4.810 4.460 -0.156 0.000 0.216 582 C C -2.819 172.300 174.990 0.216 0.000 1.834 582 C CA -1.715 57.449 59.018 0.243 0.000 1.208 582 C CB -0.429 27.496 27.740 0.309 0.000 2.103 582 C HN 0.550 nan 8.230 nan 0.000 0.579 583 P HA 0.269 nan 4.420 nan 0.000 0.264 583 P C -0.560 176.730 177.300 -0.016 0.000 1.183 583 P CA 1.109 64.147 63.100 -0.104 0.000 0.763 583 P CB 0.281 31.889 31.700 -0.152 0.000 0.807 584 F N -0.191 119.672 119.950 -0.145 0.000 2.599 584 F HA 0.788 5.223 4.527 -0.153 0.000 0.311 584 F C -0.645 175.065 175.800 -0.150 0.000 1.076 584 F CA -1.222 56.711 58.000 -0.113 0.000 0.937 584 F CB 1.586 40.392 39.000 -0.323 0.000 1.282 584 F HN 0.388 nan 8.300 nan 0.000 0.460 585 S N 0.167 115.960 115.700 0.154 0.000 2.556 585 S HA 0.946 5.323 4.470 -0.156 0.000 0.271 585 S C -0.744 173.810 174.600 -0.075 0.000 1.135 585 S CA -0.185 58.033 58.200 0.031 0.000 0.858 585 S CB 1.489 64.801 63.200 0.186 0.000 1.114 585 S HN 1.470 nan 8.310 nan 0.000 0.468 586 G N 0.012 108.718 108.800 -0.155 0.000 3.366 586 G HA2 0.756 4.622 3.960 -0.156 0.000 0.179 586 G HA3 0.756 4.622 3.960 -0.156 0.000 0.179 586 G C -1.475 173.405 174.900 -0.033 0.000 1.143 586 G CA -0.376 44.557 45.100 -0.277 0.000 0.810 586 G HN 1.091 nan 8.290 nan 0.000 0.697 587 W N -1.695 119.603 121.300 -0.004 0.000 3.032 587 W HA 0.807 5.373 4.660 -0.157 0.000 0.341 587 W C -1.533 174.976 176.519 -0.017 0.000 1.202 587 W CA -2.114 55.240 57.345 0.016 0.000 1.132 587 W CB 0.525 30.041 29.460 0.094 0.000 1.465 587 W HN 0.434 nan 8.180 nan 0.000 0.576 588 Y N 2.266 122.753 120.300 0.312 0.000 2.304 588 Y HA 0.315 4.772 4.550 -0.156 0.000 0.327 588 Y C 0.898 176.857 175.900 0.098 0.000 1.209 588 Y CA -0.795 57.358 58.100 0.088 0.000 1.299 588 Y CB 1.404 39.808 38.460 -0.094 0.000 1.249 588 Y HN 0.361 nan 8.280 nan 0.000 0.519 589 M N 2.268 122.011 119.600 0.238 0.000 2.233 589 M HA 0.291 4.677 4.480 -0.156 0.000 0.355 589 M C 1.110 177.408 176.300 -0.003 0.000 1.191 589 M CA 0.066 55.440 55.300 0.123 0.000 1.101 589 M CB 1.159 33.811 32.600 0.086 0.000 1.592 589 M HN 0.913 nan 8.290 nan 0.000 0.461 590 G N 1.245 110.006 108.800 -0.065 0.000 2.442 590 G HA2 -0.244 3.623 3.960 -0.156 0.000 0.219 590 G HA3 -0.244 3.623 3.960 -0.156 0.000 0.219 590 G C 1.183 175.938 174.900 -0.241 0.000 1.141 590 G CA 1.499 46.476 45.100 -0.206 0.000 0.763 590 G HN 0.877 nan 8.290 nan 0.000 0.554 591 T N -0.757 113.694 114.554 -0.172 0.000 2.881 591 T HA -0.050 4.206 4.350 -0.156 0.000 0.270 591 T C 1.919 176.467 174.700 -0.253 0.000 1.068 591 T CA 1.570 63.528 62.100 -0.237 0.000 1.131 591 T CB -0.277 68.410 68.868 -0.300 0.000 0.871 591 T HN 0.500 nan 8.240 nan 0.000 0.479 592 E N 0.891 120.962 120.200 -0.216 0.000 2.085 592 E HA -0.070 4.187 4.350 -0.156 0.000 0.194 592 E C 2.055 178.388 176.600 -0.444 0.000 0.994 592 E CA 1.472 57.750 56.400 -0.203 0.000 0.801 592 E CB -0.321 29.399 29.700 0.033 0.000 0.743 592 E HN 0.616 nan 8.360 nan 0.000 0.453 593 I N -0.003 120.140 120.570 -0.712 0.000 2.385 593 I HA -0.046 4.030 4.170 -0.156 0.000 0.244 593 I C 2.557 178.137 176.117 -0.895 0.000 1.089 593 I CA 0.938 61.538 61.300 -1.167 0.000 1.410 593 I CB -0.379 36.765 38.000 -1.427 0.000 1.117 593 I HN 0.082 nan 8.210 nan 0.000 0.429 594 G N 0.297 108.789 108.800 -0.514 0.000 2.448 594 G HA2 -0.071 3.796 3.960 -0.156 0.000 0.218 594 G HA3 -0.071 3.796 3.960 -0.156 0.000 0.218 594 G C 1.521 176.369 174.900 -0.087 0.000 1.135 594 G CA 0.825 45.817 45.100 -0.181 0.000 0.784 594 G HN 0.224 nan 8.290 nan 0.000 0.543 595 V N -0.298 119.512 119.914 -0.172 0.000 2.599 595 V HA 0.148 4.175 4.120 -0.156 0.000 0.237 595 V C 2.488 178.517 176.094 -0.107 0.000 1.081 595 V CA 1.125 63.355 62.300 -0.117 0.000 1.107 595 V CB -0.268 31.458 31.823 -0.161 0.000 0.808 595 V HN 0.277 nan 8.190 nan 0.000 0.486 596 R N 0.541 120.943 120.500 -0.164 0.000 2.064 596 R HA -0.157 4.090 4.340 -0.156 0.000 0.228 596 R C 2.022 178.268 176.300 -0.090 0.000 1.144 596 R CA 2.247 58.272 56.100 -0.125 0.000 0.932 596 R CB -0.420 29.794 30.300 -0.145 0.000 0.833 596 R HN 0.462 nan 8.270 nan 0.000 0.429 597 D N -0.555 119.702 120.400 -0.239 0.000 2.144 597 D HA -0.150 4.397 4.640 -0.156 0.000 0.200 597 D C 1.780 178.092 176.300 0.019 0.000 0.978 597 D CA 1.302 55.168 54.000 -0.223 0.000 0.833 597 D CB -0.191 40.097 40.800 -0.855 0.000 0.961 597 D HN 0.454 nan 8.370 nan 0.000 0.470 598 Y N -0.550 119.660 120.300 -0.151 0.000 2.397 598 Y HA -0.009 4.447 4.550 -0.156 0.000 0.292 598 Y C 2.139 178.088 175.900 0.082 0.000 1.115 598 Y CA 0.158 58.260 58.100 0.002 0.000 1.208 598 Y CB 0.448 38.880 38.460 -0.046 0.000 1.046 598 Y HN 0.019 nan 8.280 nan 0.000 0.552 599 C N -1.003 118.409 119.300 0.186 0.000 3.230 599 C HA 0.163 4.530 4.460 -0.156 0.000 0.300 599 C C 0.155 175.200 174.990 0.091 0.000 1.292 599 C CA -0.709 58.387 59.018 0.129 0.000 1.707 599 C CB -0.549 27.244 27.740 0.087 0.000 2.181 599 C HN 0.225 nan 8.230 nan 0.000 0.655 600 D N 2.244 122.693 120.400 0.083 0.000 2.525 600 D HA -0.007 4.540 4.640 -0.156 0.000 0.235 600 D C 1.017 177.386 176.300 0.116 0.000 1.137 600 D CA 0.501 54.550 54.000 0.081 0.000 0.868 600 D CB 0.483 41.328 40.800 0.075 0.000 1.180 600 D HN 0.242 nan 8.370 nan 0.000 0.465 601 N N 1.035 119.810 118.700 0.126 0.000 2.223 601 N HA -0.151 4.496 4.740 -0.156 0.000 0.185 601 N C 0.808 176.376 175.510 0.096 0.000 1.016 601 N CA 0.958 54.086 53.050 0.130 0.000 0.863 601 N CB -0.019 38.572 38.487 0.173 0.000 0.983 601 N HN 0.543 nan 8.380 nan 0.000 0.429 602 H N -0.196 118.898 119.070 0.040 0.000 2.507 602 H HA 0.224 4.686 4.556 -0.156 0.000 0.294 602 H C 0.618 175.971 175.328 0.041 0.000 1.064 602 H CA -0.239 55.829 56.048 0.035 0.000 1.138 602 H CB 0.824 30.605 29.762 0.032 0.000 1.515 602 H HN 0.020 nan 8.280 nan 0.000 0.547 603 R N -0.469 120.110 120.500 0.132 0.000 2.893 603 R HA 0.114 4.361 4.340 -0.156 0.000 0.159 603 R C 1.111 177.455 176.300 0.074 0.000 1.366 603 R CA -0.555 55.630 56.100 0.140 0.000 0.929 603 R CB -0.751 29.690 30.300 0.235 0.000 1.796 603 R HN 0.127 nan 8.270 nan 0.000 0.464 604 Y N 1.615 122.040 120.300 0.208 0.000 2.439 604 Y HA 0.002 4.457 4.550 -0.157 0.000 0.292 604 Y C 0.680 176.647 175.900 0.112 0.000 1.130 604 Y CA 1.159 59.372 58.100 0.189 0.000 1.254 604 Y CB -0.130 38.522 38.460 0.321 0.000 1.000 604 Y HN 0.537 nan 8.280 nan 0.000 0.554 605 N N 1.078 119.915 118.700 0.229 0.000 2.696 605 N HA -0.218 4.429 4.740 -0.156 0.000 0.256 605 N C 0.417 176.002 175.510 0.125 0.000 1.031 605 N CA 0.420 53.550 53.050 0.135 0.000 0.730 605 N CB -1.034 37.490 38.487 0.061 0.000 0.894 605 N HN 0.644 nan 8.380 nan 0.000 0.544 606 I N -2.561 118.093 120.570 0.141 0.000 3.883 606 I HA 0.081 4.157 4.170 -0.156 0.000 0.326 606 I C 1.767 177.946 176.117 0.104 0.000 1.283 606 I CA -0.441 60.915 61.300 0.092 0.000 1.161 606 I CB -0.032 37.983 38.000 0.026 0.000 1.012 606 I HN 0.188 nan 8.210 nan 0.000 0.421 607 L N 1.275 122.582 121.223 0.140 0.000 1.990 607 L HA -0.202 4.045 4.340 -0.156 0.000 0.213 607 L C 2.720 179.742 176.870 0.253 0.000 1.072 607 L CA 1.917 56.872 54.840 0.191 0.000 0.755 607 L CB -0.542 41.617 42.059 0.166 0.000 0.889 607 L HN 0.356 nan 8.230 nan 0.000 0.432 608 E N -0.152 120.191 120.200 0.238 0.000 2.070 608 E HA -0.278 3.979 4.350 -0.156 0.000 0.197 608 E C 2.028 178.639 176.600 0.019 0.000 1.004 608 E CA 1.793 58.286 56.400 0.155 0.000 0.805 608 E CB -0.127 29.625 29.700 0.086 0.000 0.744 608 E HN 0.590 nan 8.360 nan 0.000 0.451 609 E N 0.271 120.472 120.200 0.002 0.000 2.077 609 E HA -0.166 4.091 4.350 -0.156 0.000 0.193 609 E C 2.249 178.785 176.600 -0.107 0.000 0.989 609 E CA 1.258 57.616 56.400 -0.070 0.000 0.800 609 E CB -0.047 29.615 29.700 -0.063 0.000 0.746 609 E HN 0.069 nan 8.360 nan 0.000 0.452 610 V N 1.482 121.387 119.914 -0.015 0.000 2.307 610 V HA -0.253 3.774 4.120 -0.156 0.000 0.245 610 V C 2.374 178.467 176.094 -0.002 0.000 1.045 610 V CA 1.799 64.126 62.300 0.044 0.000 1.024 610 V CB -0.763 31.192 31.823 0.221 0.000 0.651 610 V HN 0.335 nan 8.190 nan 0.000 0.449 611 A N -0.320 122.541 122.820 0.069 0.000 1.908 611 A HA -0.259 3.968 4.320 -0.156 0.000 0.218 611 A C 2.304 179.801 177.584 -0.144 0.000 1.181 611 A CA 2.055 54.129 52.037 0.061 0.000 0.627 611 A CB -0.453 18.683 19.000 0.227 0.000 0.818 611 A HN 0.541 nan 8.150 nan 0.000 0.445 612 K N -0.421 119.852 120.400 -0.212 0.000 2.057 612 K HA -0.109 4.117 4.320 -0.156 0.000 0.207 612 K C 1.928 178.296 176.600 -0.386 0.000 1.049 612 K CA 1.314 57.432 56.287 -0.281 0.000 0.931 612 K CB -0.132 32.219 32.500 -0.249 0.000 0.714 612 K HN 0.253 nan 8.250 nan 0.000 0.440 613 K N 0.447 120.513 120.400 -0.557 0.000 2.211 613 K HA -0.039 4.187 4.320 -0.156 0.000 0.203 613 K C 1.840 177.821 176.600 -1.033 0.000 1.050 613 K CA 1.089 56.758 56.287 -1.031 0.000 0.945 613 K CB -0.020 31.450 32.500 -1.716 0.000 0.732 613 K HN 0.256 nan 8.250 nan 0.000 0.451 614 M N 0.086 119.335 119.600 -0.586 0.000 2.595 614 M HA -0.057 4.329 4.480 -0.156 0.000 0.248 614 M C -0.304 175.868 176.300 -0.215 0.000 1.119 614 M CA 0.285 55.398 55.300 -0.311 0.000 1.079 614 M CB -0.240 32.288 32.600 -0.120 0.000 1.472 614 M HN 0.040 nan 8.290 nan 0.000 0.501 615 D N 1.731 121.985 120.400 -0.245 0.000 2.697 615 D HA -0.157 4.390 4.640 -0.156 0.000 0.238 615 D C -0.911 175.321 176.300 -0.114 0.000 1.152 615 D CA 0.365 54.258 54.000 -0.178 0.000 0.666 615 D CB -0.708 39.999 40.800 -0.154 0.000 1.037 615 D HN 0.298 nan 8.370 nan 0.000 0.423 616 L N 0.029 121.189 121.223 -0.105 0.000 2.421 616 L HA 0.337 4.584 4.340 -0.156 0.000 0.263 616 L C 0.982 177.783 176.870 -0.115 0.000 1.122 616 L CA -0.787 54.027 54.840 -0.043 0.000 0.804 616 L CB 0.564 42.662 42.059 0.065 0.000 1.150 616 L HN 0.079 nan 8.230 nan 0.000 0.457 617 D N 1.965 122.331 120.400 -0.057 0.000 2.342 617 D HA 0.113 4.660 4.640 -0.156 0.000 0.260 617 D C 0.341 176.514 176.300 -0.212 0.000 1.278 617 D CA 0.349 54.292 54.000 -0.094 0.000 0.910 617 D CB 0.782 41.576 40.800 -0.010 0.000 1.079 617 D HN 0.358 nan 8.370 nan 0.000 0.496 618 M N 2.858 122.188 119.600 -0.449 0.000 2.453 618 M HA 0.166 4.553 4.480 -0.156 0.000 0.239 618 M C 1.577 177.636 176.300 -0.401 0.000 1.151 618 M CA -0.128 54.613 55.300 -0.932 0.000 0.989 618 M CB 0.530 32.414 32.600 -1.194 0.000 1.548 618 M HN 0.190 nan 8.290 nan 0.000 0.479 619 R N 1.567 121.967 120.500 -0.166 0.000 2.193 619 R HA 0.006 4.253 4.340 -0.156 0.000 0.213 619 R C -0.004 176.322 176.300 0.044 0.000 1.055 619 R CA 0.824 56.891 56.100 -0.056 0.000 0.995 619 R CB 0.113 30.388 30.300 -0.042 0.000 0.893 619 R HN 0.348 nan 8.270 nan 0.000 0.459 620 K N -0.969 119.503 120.400 0.121 0.000 2.464 620 K HA 0.245 4.472 4.320 -0.156 0.000 0.253 620 K C 0.339 177.112 176.600 0.288 0.000 0.933 620 K CA -0.556 55.830 56.287 0.166 0.000 0.801 620 K CB 1.811 34.374 32.500 0.105 0.000 1.271 620 K HN -0.190 nan 8.250 nan 0.000 0.430 621 T N -2.156 112.525 114.554 0.211 0.000 2.867 621 T HA -0.195 4.062 4.350 -0.156 0.000 0.268 621 T C 1.809 176.550 174.700 0.067 0.000 1.057 621 T CA 1.539 63.715 62.100 0.127 0.000 1.136 621 T CB -0.466 68.424 68.868 0.036 0.000 0.874 621 T HN 0.636 nan 8.240 nan 0.000 0.466 622 S N 2.082 117.830 115.700 0.080 0.000 2.555 622 S HA -0.048 4.329 4.470 -0.156 0.000 0.230 622 S C 2.124 176.766 174.600 0.071 0.000 0.978 622 S CA 0.743 58.975 58.200 0.054 0.000 0.934 622 S CB -0.867 62.360 63.200 0.045 0.000 0.766 622 S HN 0.753 nan 8.310 nan 0.000 0.533 623 S N 1.943 117.719 115.700 0.127 0.000 2.515 623 S HA 0.127 4.504 4.470 -0.156 0.000 0.231 623 S C 1.039 175.713 174.600 0.123 0.000 0.987 623 S CA 0.486 58.771 58.200 0.141 0.000 0.936 623 S CB -1.048 62.274 63.200 0.203 0.000 0.766 623 S HN 0.690 nan 8.310 nan 0.000 0.528 624 L N 0.452 121.712 121.223 0.063 0.000 3.865 624 L HA -0.176 4.070 4.340 -0.156 0.000 0.408 624 L C 1.647 178.517 176.870 -0.001 0.000 1.209 624 L CA 0.700 55.523 54.840 -0.028 0.000 0.940 624 L CB -2.647 39.411 42.059 -0.003 0.000 1.971 624 L HN 0.740 nan 8.230 nan 0.000 0.899 625 W N 0.139 121.453 121.300 0.024 0.000 2.342 625 W HA -0.179 4.387 4.660 -0.156 0.000 0.297 625 W C 1.760 178.300 176.519 0.035 0.000 1.213 625 W CA 1.394 58.754 57.345 0.025 0.000 1.251 625 W CB -0.734 28.732 29.460 0.010 0.000 1.136 625 W HN 0.259 nan 8.180 nan 0.000 0.526 626 K N 1.048 120.981 120.400 -0.779 0.000 2.032 626 K HA -0.187 4.040 4.320 -0.156 0.000 0.209 626 K C 1.561 178.036 176.600 -0.208 0.000 1.048 626 K CA 2.518 58.417 56.287 -0.648 0.000 0.927 626 K CB -0.355 31.616 32.500 -0.881 0.000 0.712 626 K HN 0.061 nan 8.250 nan 0.000 0.441 627 D N 0.295 120.594 120.400 -0.167 0.000 2.117 627 D HA -0.141 4.406 4.640 -0.156 0.000 0.198 627 D C 1.973 178.287 176.300 0.024 0.000 0.982 627 D CA 0.986 54.950 54.000 -0.060 0.000 0.828 627 D CB 0.041 40.809 40.800 -0.052 0.000 0.967 627 D HN 0.205 nan 8.370 nan 0.000 0.464 628 Q N 0.245 120.084 119.800 0.064 0.000 2.050 628 Q HA -0.105 4.142 4.340 -0.156 0.000 0.202 628 Q C 2.338 178.442 176.000 0.173 0.000 0.980 628 Q CA 1.362 57.243 55.803 0.129 0.000 0.840 628 Q CB -0.207 28.624 28.738 0.155 0.000 0.898 628 Q HN 0.310 nan 8.270 nan 0.000 0.424 629 A N 0.886 123.820 122.820 0.191 0.000 1.933 629 A HA -0.173 4.054 4.320 -0.156 0.000 0.218 629 A C 2.060 179.770 177.584 0.209 0.000 1.175 629 A CA 1.044 53.223 52.037 0.237 0.000 0.628 629 A CB -0.600 18.560 19.000 0.267 0.000 0.814 629 A HN 0.329 nan 8.150 nan 0.000 0.444 630 L N -0.019 121.281 121.223 0.129 0.000 2.012 630 L HA -0.143 4.104 4.340 -0.156 0.000 0.210 630 L C 2.413 179.348 176.870 0.108 0.000 1.073 630 L CA 2.027 56.924 54.840 0.095 0.000 0.748 630 L CB -0.515 41.557 42.059 0.023 0.000 0.891 630 L HN 0.164 nan 8.230 nan 0.000 0.431 631 V N -0.171 119.810 119.914 0.111 0.000 2.343 631 V HA -0.237 3.789 4.120 -0.156 0.000 0.247 631 V C 2.619 178.805 176.094 0.152 0.000 1.051 631 V CA 1.825 64.194 62.300 0.116 0.000 1.036 631 V CB -0.721 31.171 31.823 0.115 0.000 0.654 631 V HN 0.477 nan 8.190 nan 0.000 0.451 632 E N -0.042 120.294 120.200 0.227 0.000 2.106 632 E HA -0.138 4.118 4.350 -0.156 0.000 0.192 632 E C 2.156 178.912 176.600 0.260 0.000 0.984 632 E CA 1.204 57.798 56.400 0.324 0.000 0.806 632 E CB -0.293 29.686 29.700 0.466 0.000 0.750 632 E HN 0.584 nan 8.360 nan 0.000 0.458 633 I N 1.791 122.525 120.570 0.274 0.000 2.226 633 I HA -0.269 3.808 4.170 -0.156 0.000 0.245 633 I C 2.112 178.297 176.117 0.115 0.000 1.100 633 I CA 0.948 62.408 61.300 0.266 0.000 1.374 633 I CB -0.304 37.903 38.000 0.346 0.000 1.057 633 I HN 0.060 nan 8.210 nan 0.000 0.413 634 N N 0.756 119.506 118.700 0.083 0.000 2.270 634 N HA -0.066 4.581 4.740 -0.156 0.000 0.181 634 N C 2.005 177.512 175.510 -0.005 0.000 1.016 634 N CA 1.196 54.259 53.050 0.022 0.000 0.870 634 N CB 0.004 38.499 38.487 0.014 0.000 0.979 634 N HN 0.353 nan 8.380 nan 0.000 0.431 635 I N 1.439 122.000 120.570 -0.016 0.000 2.226 635 I HA -0.248 3.828 4.170 -0.156 0.000 0.245 635 I C 2.440 178.435 176.117 -0.204 0.000 1.100 635 I CA 0.943 62.174 61.300 -0.115 0.000 1.374 635 I CB -0.203 37.687 38.000 -0.183 0.000 1.057 635 I HN 0.061 nan 8.210 nan 0.000 0.413 636 A N 0.146 122.809 122.820 -0.262 0.000 1.898 636 A HA -0.137 4.090 4.320 -0.156 0.000 0.216 636 A C 2.423 179.965 177.584 -0.071 0.000 1.181 636 A CA 1.566 53.407 52.037 -0.327 0.000 0.620 636 A CB -0.920 17.599 19.000 -0.802 0.000 0.819 636 A HN 0.228 nan 8.150 nan 0.000 0.442 637 V N 0.143 120.045 119.914 -0.020 0.000 2.287 637 V HA -0.285 3.741 4.120 -0.156 0.000 0.248 637 V C 2.598 178.718 176.094 0.043 0.000 1.053 637 V CA 2.130 64.451 62.300 0.036 0.000 1.027 637 V CB -0.791 30.972 31.823 -0.099 0.000 0.646 637 V HN 0.574 nan 8.190 nan 0.000 0.447 638 L N -1.419 119.797 121.223 -0.012 0.000 2.017 638 L HA -0.215 4.032 4.340 -0.156 0.000 0.208 638 L C 2.503 179.418 176.870 0.075 0.000 1.073 638 L CA 2.118 56.964 54.840 0.011 0.000 0.745 638 L CB -0.777 41.282 42.059 0.000 0.000 0.894 638 L HN 0.410 nan 8.230 nan 0.000 0.432 639 Y N 0.609 120.865 120.300 -0.072 0.000 2.151 639 Y HA -0.314 4.143 4.550 -0.155 0.000 0.284 639 Y C 2.746 178.635 175.900 -0.018 0.000 1.166 639 Y CA 1.846 59.894 58.100 -0.086 0.000 1.163 639 Y CB -0.295 38.045 38.460 -0.199 0.000 0.974 639 Y HN 0.083 nan 8.280 nan 0.000 0.511 640 S N 0.040 115.722 115.700 -0.031 0.000 2.356 640 S HA -0.159 4.218 4.470 -0.156 0.000 0.223 640 S C 1.772 176.344 174.600 -0.046 0.000 1.032 640 S CA 1.486 59.647 58.200 -0.065 0.000 1.005 640 S CB -0.739 62.526 63.200 0.108 0.000 0.867 640 S HN 0.440 nan 8.310 nan 0.000 0.449 641 F N 2.045 121.937 119.950 -0.098 0.000 2.102 641 F HA -0.103 4.330 4.527 -0.157 0.000 0.298 641 F C 2.685 178.424 175.800 -0.102 0.000 1.105 641 F CA 1.148 59.109 58.000 -0.064 0.000 1.239 641 F CB -0.718 38.271 39.000 -0.019 0.000 0.991 641 F HN 0.219 nan 8.300 nan 0.000 0.474 642 Q N -0.653 119.181 119.800 0.057 0.000 2.084 642 Q HA -0.164 4.082 4.340 -0.156 0.000 0.202 642 Q C 2.330 178.246 176.000 -0.141 0.000 0.978 642 Q CA 1.831 57.608 55.803 -0.043 0.000 0.844 642 Q CB -0.430 28.281 28.738 -0.045 0.000 0.898 642 Q HN 0.270 nan 8.270 nan 0.000 0.426 643 S N 1.028 116.560 115.700 -0.280 0.000 2.399 643 S HA -0.110 4.267 4.470 -0.156 0.000 0.231 643 S C 0.901 175.382 174.600 -0.198 0.000 1.022 643 S CA 1.149 59.159 58.200 -0.316 0.000 0.983 643 S CB -0.047 62.823 63.200 -0.551 0.000 0.803 643 S HN 0.312 nan 8.310 nan 0.000 0.480 644 D N 0.294 120.588 120.400 -0.178 0.000 2.328 644 D HA 0.187 4.734 4.640 -0.156 0.000 0.221 644 D C 0.157 176.389 176.300 -0.113 0.000 1.072 644 D CA 0.146 54.059 54.000 -0.146 0.000 0.850 644 D CB 0.013 40.704 40.800 -0.182 0.000 0.922 644 D HN 0.033 nan 8.370 nan 0.000 0.516 645 K N -0.369 119.975 120.400 -0.093 0.000 3.150 645 K HA -0.131 4.096 4.320 -0.156 0.000 0.267 645 K C -1.174 175.395 176.600 -0.052 0.000 1.028 645 K CA 0.171 56.418 56.287 -0.067 0.000 0.753 645 K CB -1.480 30.981 32.500 -0.065 0.000 1.288 645 K HN -0.011 nan 8.250 nan 0.000 0.473 646 V N 1.188 121.085 119.914 -0.029 0.000 2.417 646 V HA 0.268 4.295 4.120 -0.156 0.000 0.291 646 V C 0.664 176.845 176.094 0.146 0.000 1.024 646 V CA -0.788 61.529 62.300 0.030 0.000 0.861 646 V CB 1.921 33.691 31.823 -0.087 0.000 0.985 646 V HN 0.313 nan 8.190 nan 0.000 0.436 647 T N 6.502 121.102 114.554 0.076 0.000 2.905 647 T HA 0.374 4.630 4.350 -0.156 0.000 0.299 647 T C -0.236 174.536 174.700 0.120 0.000 1.024 647 T CA 0.928 63.001 62.100 -0.045 0.000 1.151 647 T CB 0.070 68.772 68.868 -0.276 0.000 0.987 647 T HN 0.576 nan 8.240 nan 0.000 0.535 648 I N 2.388 122.973 120.570 0.026 0.000 2.908 648 I HA 0.623 4.699 4.170 -0.156 0.000 0.300 648 I C -1.535 174.619 176.117 0.061 0.000 1.385 648 I CA -0.989 60.367 61.300 0.094 0.000 1.004 648 I CB 1.992 39.984 38.000 -0.012 0.000 1.309 648 I HN 0.437 nan 8.210 nan 0.000 0.449 649 V N 5.039 125.048 119.914 0.158 0.000 2.656 649 V HA 0.486 4.512 4.120 -0.156 0.000 0.307 649 V C -1.076 175.076 176.094 0.097 0.000 1.051 649 V CA -0.281 62.106 62.300 0.146 0.000 0.893 649 V CB 2.151 34.143 31.823 0.282 0.000 0.999 649 V HN 0.877 nan 8.190 nan 0.000 0.426 650 D N 3.989 124.424 120.400 0.059 0.000 2.358 650 D HA 0.177 4.723 4.640 -0.156 0.000 0.244 650 D C 1.243 177.547 176.300 0.007 0.000 1.163 650 D CA 0.223 54.242 54.000 0.032 0.000 0.945 650 D CB 0.454 41.246 40.800 -0.012 0.000 1.152 650 D HN 0.729 nan 8.370 nan 0.000 0.451 651 H N -0.358 118.641 119.070 -0.117 0.000 2.457 651 H HA -0.108 4.354 4.556 -0.156 0.000 0.294 651 H C 1.010 176.225 175.328 -0.189 0.000 1.064 651 H CA 1.169 57.111 56.048 -0.177 0.000 1.330 651 H CB -0.542 29.065 29.762 -0.258 0.000 1.395 651 H HN 0.510 nan 8.280 nan 0.000 0.541 652 H N 0.878 119.771 119.070 -0.295 0.000 2.299 652 H HA -0.080 4.383 4.556 -0.155 0.000 0.302 652 H C 2.478 177.792 175.328 -0.024 0.000 1.078 652 H CA 1.416 57.379 56.048 -0.141 0.000 1.323 652 H CB -0.278 29.368 29.762 -0.193 0.000 1.381 652 H HN 0.381 nan 8.280 nan 0.000 0.498 653 S N 0.594 116.354 115.700 0.100 0.000 2.359 653 S HA -0.161 4.216 4.470 -0.156 0.000 0.224 653 S C 2.434 177.108 174.600 0.122 0.000 1.035 653 S CA 1.339 59.598 58.200 0.098 0.000 1.018 653 S CB -0.343 62.905 63.200 0.080 0.000 0.876 653 S HN 0.482 nan 8.310 nan 0.000 0.448 654 A N 0.773 123.667 122.820 0.123 0.000 1.902 654 A HA -0.082 4.145 4.320 -0.156 0.000 0.217 654 A C 2.496 180.185 177.584 0.175 0.000 1.181 654 A CA 2.440 54.570 52.037 0.155 0.000 0.623 654 A CB -1.620 17.462 19.000 0.136 0.000 0.818 654 A HN 0.795 nan 8.150 nan 0.000 0.443 655 T N -2.055 112.587 114.554 0.146 0.000 2.857 655 T HA -0.118 4.138 4.350 -0.156 0.000 0.266 655 T C 1.755 176.588 174.700 0.221 0.000 1.048 655 T CA 1.355 63.566 62.100 0.185 0.000 1.139 655 T CB -0.341 68.604 68.868 0.127 0.000 0.874 655 T HN 0.630 nan 8.240 nan 0.000 0.455 656 E N 1.338 121.640 120.200 0.170 0.000 2.058 656 E HA -0.175 4.081 4.350 -0.156 0.000 0.194 656 E C 2.303 178.993 176.600 0.150 0.000 0.997 656 E CA 1.523 58.010 56.400 0.146 0.000 0.801 656 E CB -0.315 29.453 29.700 0.114 0.000 0.746 656 E HN 0.531 nan 8.360 nan 0.000 0.450 657 S N 0.095 115.894 115.700 0.165 0.000 2.368 657 S HA -0.151 4.226 4.470 -0.156 0.000 0.225 657 S C 1.496 176.220 174.600 0.207 0.000 1.030 657 S CA 1.159 59.459 58.200 0.166 0.000 0.999 657 S CB -0.466 62.836 63.200 0.170 0.000 0.844 657 S HN 0.397 nan 8.310 nan 0.000 0.459 658 F N 2.330 122.352 119.950 0.120 0.000 2.171 658 F HA -0.085 4.349 4.527 -0.156 0.000 0.300 658 F C 1.830 177.728 175.800 0.164 0.000 1.090 658 F CA 0.962 59.053 58.000 0.151 0.000 1.293 658 F CB -0.248 38.824 39.000 0.119 0.000 1.013 658 F HN 0.090 nan 8.300 nan 0.000 0.486 659 I N 0.828 121.453 120.570 0.092 0.000 2.226 659 I HA -0.297 3.780 4.170 -0.156 0.000 0.245 659 I C 2.463 178.544 176.117 -0.060 0.000 1.100 659 I CA 1.501 62.798 61.300 -0.005 0.000 1.374 659 I CB -1.352 36.707 38.000 0.097 0.000 1.057 659 I HN 0.232 nan 8.210 nan 0.000 0.413 660 K N 0.192 120.596 120.400 0.007 0.000 2.057 660 K HA -0.276 3.951 4.320 -0.156 0.000 0.207 660 K C 2.331 178.924 176.600 -0.012 0.000 1.049 660 K CA 1.780 58.073 56.287 0.009 0.000 0.931 660 K CB -0.278 32.249 32.500 0.046 0.000 0.714 660 K HN 0.295 nan 8.250 nan 0.000 0.440 661 H N 0.877 119.875 119.070 -0.120 0.000 2.290 661 H HA -0.143 4.319 4.556 -0.155 0.000 0.298 661 H C 2.149 177.345 175.328 -0.220 0.000 1.087 661 H CA 2.501 58.460 56.048 -0.150 0.000 1.291 661 H CB -0.274 29.393 29.762 -0.158 0.000 1.369 661 H HN 0.220 nan 8.280 nan 0.000 0.492 662 M N 0.151 119.432 119.600 -0.532 0.000 2.108 662 M HA -0.197 4.190 4.480 -0.156 0.000 0.261 662 M C 1.883 178.109 176.300 -0.122 0.000 1.066 662 M CA 2.218 57.254 55.300 -0.441 0.000 1.107 662 M CB -0.043 32.288 32.600 -0.449 0.000 1.356 662 M HN 0.444 nan 8.290 nan 0.000 0.406 663 E N 0.124 120.259 120.200 -0.108 0.000 2.110 663 E HA -0.185 4.071 4.350 -0.156 0.000 0.193 663 E C 1.681 178.270 176.600 -0.019 0.000 0.988 663 E CA 1.303 57.682 56.400 -0.035 0.000 0.804 663 E CB -0.183 29.490 29.700 -0.046 0.000 0.745 663 E HN 0.601 nan 8.360 nan 0.000 0.458 664 N N 0.917 119.571 118.700 -0.075 0.000 2.120 664 N HA -0.150 4.497 4.740 -0.156 0.000 0.188 664 N C 1.637 177.091 175.510 -0.094 0.000 1.024 664 N CA 0.922 53.936 53.050 -0.061 0.000 0.852 664 N CB -0.139 38.326 38.487 -0.037 0.000 1.003 664 N HN 0.172 nan 8.380 nan 0.000 0.424 665 E N 0.233 120.300 120.200 -0.222 0.000 2.072 665 E HA -0.121 4.136 4.350 -0.156 0.000 0.191 665 E C 1.932 178.407 176.600 -0.209 0.000 0.985 665 E CA 0.712 56.946 56.400 -0.275 0.000 0.801 665 E CB -0.433 28.977 29.700 -0.484 0.000 0.750 665 E HN 0.478 nan 8.360 nan 0.000 0.452 666 Y N 1.531 121.740 120.300 -0.153 0.000 2.181 666 Y HA -0.223 4.234 4.550 -0.156 0.000 0.288 666 Y C 2.648 178.505 175.900 -0.071 0.000 1.146 666 Y CA 2.131 60.177 58.100 -0.091 0.000 1.164 666 Y CB -0.182 38.233 38.460 -0.073 0.000 0.982 666 Y HN 0.115 nan 8.280 nan 0.000 0.515 667 R N -0.438 120.106 120.500 0.074 0.000 2.093 667 R HA -0.074 4.173 4.340 -0.156 0.000 0.224 667 R C 2.193 178.491 176.300 -0.004 0.000 1.101 667 R CA 1.582 57.702 56.100 0.033 0.000 0.979 667 R CB -1.375 28.939 30.300 0.023 0.000 0.877 667 R HN 0.475 nan 8.270 nan 0.000 0.441 668 C N -1.296 117.989 119.300 -0.024 0.000 2.551 668 C HA 0.381 4.748 4.460 -0.156 0.000 0.277 668 C C 2.297 177.256 174.990 -0.050 0.000 1.349 668 C CA -0.112 58.891 59.018 -0.025 0.000 1.750 668 C CB -0.270 27.468 27.740 -0.003 0.000 2.058 668 C HN 0.543 nan 8.230 nan 0.000 0.518 669 R N 0.070 120.514 120.500 -0.094 0.000 2.487 669 R HA 0.308 4.554 4.340 -0.156 0.000 0.272 669 R C 1.569 177.770 176.300 -0.165 0.000 0.928 669 R CA 0.853 56.877 56.100 -0.127 0.000 1.077 669 R CB 0.411 30.613 30.300 -0.163 0.000 1.265 669 R HN 0.670 nan 8.270 nan 0.000 0.537 670 G N -0.006 108.689 108.800 -0.175 0.000 2.159 670 G HA2 -0.197 3.670 3.960 -0.156 0.000 0.256 670 G HA3 -0.197 3.670 3.960 -0.156 0.000 0.256 670 G C 0.143 174.816 174.900 -0.379 0.000 0.977 670 G CA 0.162 45.145 45.100 -0.193 0.000 0.652 670 G HN 0.788 nan 8.290 nan 0.000 0.531 671 G N -2.449 105.958 108.800 -0.656 0.000 2.320 671 G HA2 0.536 4.403 3.960 -0.156 0.000 0.297 671 G HA3 0.536 4.403 3.960 -0.156 0.000 0.297 671 G C -0.985 173.468 174.900 -0.744 0.000 1.344 671 G CA 0.330 44.757 45.100 -1.121 0.000 0.851 671 G HN 1.782 nan 8.290 nan 0.000 0.567 672 C N 2.314 121.290 119.300 -0.541 0.000 2.789 672 C HA 0.680 5.047 4.460 -0.156 0.000 0.367 672 C C -2.497 172.397 174.990 -0.161 0.000 1.062 672 C CA -1.217 57.647 59.018 -0.257 0.000 1.297 672 C CB 0.873 28.496 27.740 -0.195 0.000 1.794 672 C HN 0.673 nan 8.230 nan 0.000 0.474 673 P HA 0.421 nan 4.420 nan 0.000 0.271 673 P C -0.669 176.520 177.300 -0.185 0.000 1.216 673 P CA 0.517 63.227 63.100 -0.651 0.000 0.771 673 P CB 1.178 32.261 31.700 -1.030 0.000 0.864 674 A N 2.208 124.990 122.820 -0.064 0.000 2.517 674 A HA 0.415 4.641 4.320 -0.156 0.000 0.297 674 A C -1.232 176.396 177.584 0.074 0.000 1.050 674 A CA -0.538 51.550 52.037 0.085 0.000 0.694 674 A CB 1.311 20.496 19.000 0.309 0.000 1.277 674 A HN 0.444 nan 8.150 nan 0.000 0.400 675 D N 1.852 122.279 120.400 0.044 0.000 2.443 675 D HA 0.166 4.712 4.640 -0.156 0.000 0.221 675 D C 0.730 177.148 176.300 0.196 0.000 1.097 675 D CA -0.480 53.571 54.000 0.084 0.000 0.865 675 D CB 0.380 41.150 40.800 -0.050 0.000 1.034 675 D HN 0.593 nan 8.370 nan 0.000 0.511 676 W N 4.013 125.339 121.300 0.044 0.000 2.342 676 W HA -0.234 4.332 4.660 -0.155 0.000 0.297 676 W C 1.574 178.126 176.519 0.056 0.000 1.213 676 W CA 1.028 58.394 57.345 0.034 0.000 1.251 676 W CB 0.130 29.588 29.460 -0.003 0.000 1.136 676 W HN 0.297 nan 8.180 nan 0.000 0.526 677 V N -0.336 119.870 119.914 0.486 0.000 2.392 677 V HA -0.318 3.709 4.120 -0.156 0.000 0.249 677 V C 1.582 177.816 176.094 0.232 0.000 1.059 677 V CA 2.142 64.680 62.300 0.397 0.000 1.051 677 V CB -0.937 31.126 31.823 0.399 0.000 0.658 677 V HN 0.289 nan 8.190 nan 0.000 0.455 678 W N -1.393 119.883 121.300 -0.040 0.000 2.704 678 W HA 0.216 4.782 4.660 -0.157 0.000 0.266 678 W C 2.207 178.618 176.519 -0.180 0.000 1.266 678 W CA -0.089 57.198 57.345 -0.096 0.000 1.377 678 W CB -0.250 29.168 29.460 -0.069 0.000 1.082 678 W HN 0.087 nan 8.180 nan 0.000 0.608 679 I N -0.076 120.485 120.570 -0.015 0.000 2.286 679 I HA -0.098 3.979 4.170 -0.156 0.000 0.245 679 I C 0.642 176.579 176.117 -0.300 0.000 1.104 679 I CA 0.832 61.995 61.300 -0.229 0.000 1.397 679 I CB -1.467 36.330 38.000 -0.338 0.000 1.072 679 I HN -0.412 nan 8.210 nan 0.000 0.417 680 V N 4.004 123.646 119.914 -0.454 0.000 2.529 680 V HA 0.042 4.069 4.120 -0.156 0.000 0.292 680 V C -1.877 174.045 176.094 -0.287 0.000 1.028 680 V CA -0.943 61.064 62.300 -0.488 0.000 1.074 680 V CB -0.071 31.183 31.823 -0.947 0.000 0.958 680 V HN 0.133 nan 8.190 nan 0.000 0.481 681 P HA 0.113 nan 4.420 nan 0.000 0.268 681 P C -1.880 175.298 177.300 -0.203 0.000 1.208 681 P CA -1.057 61.926 63.100 -0.194 0.000 0.777 681 P CB 0.042 31.631 31.700 -0.185 0.000 0.875 682 P HA 0.024 nan 4.420 nan 0.000 0.245 682 P C 0.017 177.214 177.300 -0.172 0.000 1.212 682 P CA 1.072 64.062 63.100 -0.183 0.000 0.774 682 P CB 0.077 31.663 31.700 -0.190 0.000 0.999 683 M N -4.541 114.921 119.600 -0.231 0.000 2.572 683 M HA 0.561 4.948 4.480 -0.156 0.000 0.299 683 M C -0.253 175.940 176.300 -0.177 0.000 1.205 683 M CA -0.672 54.508 55.300 -0.199 0.000 0.876 683 M CB 2.051 34.516 32.600 -0.226 0.000 1.728 683 M HN -0.378 nan 8.290 nan 0.000 0.458 684 S N 0.625 116.274 115.700 -0.085 0.000 3.581 684 S HA -0.167 4.209 4.470 -0.156 0.000 0.354 684 S C 1.075 175.652 174.600 -0.037 0.000 1.059 684 S CA 0.786 58.974 58.200 -0.020 0.000 1.060 684 S CB -1.837 61.422 63.200 0.099 0.000 0.908 684 S HN 1.182 nan 8.310 nan 0.000 0.475 685 G N 2.022 110.775 108.800 -0.079 0.000 2.491 685 G HA2 -0.282 3.585 3.960 -0.156 0.000 0.218 685 G HA3 -0.282 3.585 3.960 -0.156 0.000 0.218 685 G C 1.470 176.261 174.900 -0.181 0.000 1.180 685 G CA 1.459 46.536 45.100 -0.040 0.000 0.774 685 G HN 1.178 nan 8.290 nan 0.000 0.562 686 S N 0.755 116.075 115.700 -0.634 0.000 2.489 686 S HA 0.016 4.393 4.470 -0.156 0.000 0.228 686 S C 2.210 176.717 174.600 -0.156 0.000 0.995 686 S CA 0.894 58.495 58.200 -1.000 0.000 0.934 686 S CB -0.370 62.105 63.200 -1.207 0.000 0.771 686 S HN 0.713 nan 8.310 nan 0.000 0.522 687 I N 1.142 121.689 120.570 -0.039 0.000 3.684 687 I HA 0.192 4.269 4.170 -0.156 0.000 0.304 687 I C 0.607 176.833 176.117 0.183 0.000 1.278 687 I CA -0.050 61.308 61.300 0.097 0.000 1.272 687 I CB -0.808 37.255 38.000 0.105 0.000 1.029 687 I HN 0.236 nan 8.210 nan 0.000 0.458 688 T N -1.486 113.173 114.554 0.175 0.000 2.929 688 T HA 0.453 4.710 4.350 -0.156 0.000 0.284 688 T C -1.646 173.200 174.700 0.243 0.000 1.014 688 T CA -1.894 60.327 62.100 0.202 0.000 1.051 688 T CB 1.583 70.532 68.868 0.136 0.000 1.028 688 T HN -0.063 nan 8.240 nan 0.000 0.485 689 P HA 0.025 nan 4.420 nan 0.000 0.237 689 P C 1.571 179.037 177.300 0.277 0.000 1.178 689 P CA 0.342 63.593 63.100 0.252 0.000 0.766 689 P CB -0.266 31.547 31.700 0.188 0.000 0.876 690 V N -4.868 115.186 119.914 0.234 0.000 2.951 690 V HA -0.070 3.957 4.120 -0.156 0.000 0.255 690 V C 2.262 178.465 176.094 0.181 0.000 1.088 690 V CA 0.562 62.980 62.300 0.196 0.000 1.109 690 V CB -1.986 29.886 31.823 0.082 0.000 0.724 690 V HN -0.131 nan 8.190 nan 0.000 0.471 691 F N 2.350 122.321 119.950 0.035 0.000 2.126 691 F HA -0.156 4.278 4.527 -0.156 0.000 0.299 691 F C 2.166 178.121 175.800 0.258 0.000 1.096 691 F CA 2.390 60.417 58.000 0.044 0.000 1.255 691 F CB -0.206 38.724 39.000 -0.116 0.000 0.997 691 F HN 0.294 nan 8.300 nan 0.000 0.479 692 H N -1.574 117.830 119.070 0.555 0.000 2.526 692 H HA 0.163 4.626 4.556 -0.156 0.000 0.274 692 H C 0.074 175.651 175.328 0.414 0.000 0.999 692 H CA -0.027 56.306 56.048 0.474 0.000 1.157 692 H CB -0.143 29.889 29.762 0.449 0.000 1.407 692 H HN 0.110 nan 8.280 nan 0.000 0.568 693 Q N 2.057 122.131 119.800 0.456 0.000 2.322 693 Q HA 0.118 4.365 4.340 -0.156 0.000 0.256 693 Q C -0.603 175.621 176.000 0.373 0.000 0.960 693 Q CA -0.367 55.648 55.803 0.352 0.000 0.934 693 Q CB 0.439 29.357 28.738 0.300 0.000 1.200 693 Q HN 0.362 nan 8.270 nan 0.000 0.435 694 E N 3.658 124.027 120.200 0.283 0.000 2.413 694 E HA 0.150 4.406 4.350 -0.156 0.000 0.263 694 E C -0.473 176.257 176.600 0.216 0.000 1.015 694 E CA 0.465 56.994 56.400 0.214 0.000 0.916 694 E CB 0.693 30.502 29.700 0.182 0.000 0.947 694 E HN 0.600 nan 8.360 nan 0.000 0.440 695 M N 2.584 122.319 119.600 0.224 0.000 2.518 695 M HA 0.397 4.784 4.480 -0.156 0.000 0.300 695 M C -1.005 175.412 176.300 0.194 0.000 1.175 695 M CA -0.681 54.769 55.300 0.250 0.000 0.890 695 M CB 1.767 34.562 32.600 0.325 0.000 1.710 695 M HN 0.233 nan 8.290 nan 0.000 0.453 696 L N 1.800 123.153 121.223 0.218 0.000 2.322 696 L HA 0.499 4.746 4.340 -0.156 0.000 0.281 696 L C -0.404 176.561 176.870 0.159 0.000 1.014 696 L CA -0.439 54.532 54.840 0.218 0.000 0.815 696 L CB 1.538 43.784 42.059 0.312 0.000 1.247 696 L HN 0.711 nan 8.230 nan 0.000 0.421 697 N N 3.011 121.791 118.700 0.133 0.000 2.425 697 N HA 0.517 5.164 4.740 -0.156 0.000 0.268 697 N C -1.661 173.926 175.510 0.129 0.000 0.991 697 N CA -0.392 52.670 53.050 0.020 0.000 0.931 697 N CB 1.097 39.599 38.487 0.025 0.000 1.130 697 N HN 0.489 nan 8.380 nan 0.000 0.493 698 Y N 0.232 120.544 120.300 0.021 0.000 2.689 698 Y HA 0.489 4.946 4.550 -0.155 0.000 0.333 698 Y C -1.349 174.553 175.900 0.004 0.000 1.208 698 Y CA -1.368 56.742 58.100 0.018 0.000 1.055 698 Y CB 0.822 39.307 38.460 0.041 0.000 1.304 698 Y HN 0.168 nan 8.280 nan 0.000 0.455 699 R N 2.332 122.948 120.500 0.193 0.000 2.265 699 R HA 0.617 4.863 4.340 -0.156 0.000 0.328 699 R C -1.426 174.944 176.300 0.117 0.000 0.969 699 R CA -0.655 55.493 56.100 0.080 0.000 0.832 699 R CB 1.568 31.898 30.300 0.050 0.000 1.139 699 R HN 0.687 nan 8.270 nan 0.000 0.457 700 L N 1.910 123.173 121.223 0.066 0.000 2.331 700 L HA 0.517 4.764 4.340 -0.156 0.000 0.275 700 L C 0.662 177.543 176.870 0.018 0.000 1.022 700 L CA -0.844 54.034 54.840 0.062 0.000 0.812 700 L CB 2.100 44.191 42.059 0.053 0.000 1.257 700 L HN 0.638 nan 8.230 nan 0.000 0.435 701 T N -0.951 113.623 114.554 0.032 0.000 2.918 701 T HA 0.583 4.840 4.350 -0.156 0.000 0.286 701 T C -2.644 172.095 174.700 0.065 0.000 1.026 701 T CA -2.274 59.838 62.100 0.020 0.000 1.031 701 T CB 1.641 70.527 68.868 0.030 0.000 1.046 701 T HN 0.188 nan 8.240 nan 0.000 0.479 702 P HA 0.285 nan 4.420 nan 0.000 0.268 702 P C -0.573 176.633 177.300 -0.157 0.000 1.208 702 P CA -0.131 62.927 63.100 -0.069 0.000 0.777 702 P CB 0.469 32.117 31.700 -0.087 0.000 0.875 703 S N 0.588 116.153 115.700 -0.226 0.000 2.579 703 S HA 0.649 5.025 4.470 -0.156 0.000 0.272 703 S C -1.201 173.199 174.600 -0.335 0.000 1.141 703 S CA -0.840 57.220 58.200 -0.232 0.000 0.843 703 S CB 0.826 63.978 63.200 -0.081 0.000 1.122 703 S HN 0.132 nan 8.310 nan 0.000 0.468 704 F N 1.316 121.249 119.950 -0.028 0.000 2.410 704 F HA 0.564 4.997 4.527 -0.156 0.000 0.349 704 F C 0.795 176.612 175.800 0.029 0.000 1.117 704 F CA -0.347 57.654 58.000 0.003 0.000 1.104 704 F CB 1.247 40.226 39.000 -0.034 0.000 1.122 704 F HN 0.461 nan 8.300 nan 0.000 0.483 705 E N 2.422 122.764 120.200 0.237 0.000 2.238 705 E HA 0.171 4.427 4.350 -0.156 0.000 0.267 705 E C -1.347 175.365 176.600 0.187 0.000 0.887 705 E CA -0.984 55.512 56.400 0.160 0.000 0.769 705 E CB 2.413 32.168 29.700 0.093 0.000 1.187 705 E HN 0.485 nan 8.360 nan 0.000 0.416 706 Y N 2.223 122.545 120.300 0.037 0.000 2.397 706 Y HA 0.027 4.485 4.550 -0.154 0.000 0.335 706 Y C 0.441 176.339 175.900 -0.003 0.000 1.213 706 Y CA 0.469 58.579 58.100 0.018 0.000 1.391 706 Y CB 0.679 39.142 38.460 0.005 0.000 1.293 706 Y HN 0.363 nan 8.280 nan 0.000 0.557 707 Q N 4.893 124.461 119.800 -0.387 0.000 2.421 707 Q HA 0.589 4.835 4.340 -0.156 0.000 0.280 707 Q C -3.106 172.630 176.000 -0.440 0.000 1.085 707 Q CA -2.611 53.025 55.803 -0.277 0.000 0.807 707 Q CB 2.433 31.056 28.738 -0.192 0.000 1.405 707 Q HN 0.290 nan 8.270 nan 0.000 0.419 708 P HA 0.031 nan 4.420 nan 0.000 0.268 708 P C -0.836 176.157 177.300 -0.511 0.000 1.205 708 P CA 0.004 62.911 63.100 -0.321 0.000 0.771 708 P CB 0.365 31.929 31.700 -0.226 0.000 0.858 709 D N 4.476 124.481 120.400 -0.659 0.000 2.533 709 D HA -0.045 4.502 4.640 -0.156 0.000 0.236 709 D C -1.071 174.509 176.300 -1.200 0.000 1.137 709 D CA -0.651 52.672 54.000 -1.127 0.000 0.867 709 D CB 0.171 39.941 40.800 -1.717 0.000 1.170 709 D HN 0.302 nan 8.370 nan 0.000 0.474 710 P HA -0.113 nan 4.420 nan 0.000 0.223 710 P C 1.366 178.117 177.300 -0.915 0.000 1.151 710 P CA 0.883 63.349 63.100 -1.056 0.000 0.787 710 P CB -0.101 30.690 31.700 -1.515 0.000 0.788 711 W N 0.546 121.399 121.300 -0.745 0.000 2.465 711 W HA 0.067 4.630 4.660 -0.161 0.000 0.268 711 W C 1.227 177.746 176.519 -0.000 0.000 1.242 711 W CA 0.351 57.566 57.345 -0.217 0.000 1.248 711 W CB -2.159 27.352 29.460 0.085 0.000 1.118 711 W HN -0.178 nan 8.180 nan 0.000 0.587 712 N N 0.318 118.872 118.700 -0.242 0.000 2.494 712 N HA -0.026 4.620 4.740 -0.156 0.000 0.182 712 N C 0.956 176.427 175.510 -0.064 0.000 1.076 712 N CA 1.659 54.652 53.050 -0.095 0.000 0.908 712 N CB -0.071 38.290 38.487 -0.210 0.000 0.967 712 N HN 0.298 nan 8.380 nan 0.000 0.449 713 T N -1.802 112.689 114.554 -0.104 0.000 3.057 713 T HA 0.011 4.267 4.350 -0.156 0.000 0.254 713 T C 0.190 174.884 174.700 -0.011 0.000 0.965 713 T CA -0.245 61.806 62.100 -0.082 0.000 0.978 713 T CB 0.306 69.077 68.868 -0.161 0.000 1.169 713 T HN 0.169 nan 8.240 nan 0.000 0.489 714 H N 3.155 122.166 119.070 -0.098 0.000 2.886 714 H HA 0.373 4.839 4.556 -0.151 0.000 0.329 714 H C -0.198 175.124 175.328 -0.009 0.000 1.044 714 H CA -0.362 55.638 56.048 -0.081 0.000 1.456 714 H CB 0.488 30.203 29.762 -0.079 0.000 1.464 714 H HN 0.048 nan 8.280 nan 0.000 0.573 715 V N 3.769 123.353 119.914 -0.550 0.000 2.348 715 V HA 0.259 4.286 4.120 -0.156 0.000 0.270 715 V C -0.056 175.732 176.094 -0.510 0.000 1.037 715 V CA -1.089 61.017 62.300 -0.322 0.000 0.872 715 V CB -0.318 31.400 31.823 -0.175 0.000 1.002 715 V HN 0.636 nan 8.190 nan 0.000 0.464 716 W N 0.000 121.198 121.300 -0.169 0.000 2.388 716 W HA 0.000 4.561 4.660 -0.165 0.000 0.303 716 W CA 0.000 57.334 57.345 -0.019 0.000 1.226 716 W CB 0.000 29.519 29.460 0.098 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535