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 3jwt_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE ATKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.991 176.300 -0.514 0.000 0.893 299 R CA 0.000 55.845 56.100 -0.426 0.000 0.921 299 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 300 F N 4.405 124.417 119.950 0.103 0.000 2.532 300 F HA 0.596 5.125 4.527 0.004 0.000 0.321 300 F C -0.312 175.555 175.800 0.112 0.000 1.089 300 F CA -1.028 57.052 58.000 0.133 0.000 0.926 300 F CB 2.097 41.139 39.000 0.069 0.000 1.168 300 F HN 0.121 nan 8.300 nan 0.000 0.459 301 L N 3.027 124.426 121.223 0.295 0.000 2.365 301 L HA 0.540 4.883 4.340 0.004 0.000 0.273 301 L C -0.658 176.304 176.870 0.154 0.000 1.000 301 L CA -0.933 53.981 54.840 0.122 0.000 0.819 301 L CB 2.201 44.210 42.059 -0.083 0.000 1.284 301 L HN 0.564 nan 8.230 nan 0.000 0.418 302 K N 2.541 123.000 120.400 0.097 0.000 2.159 302 K HA 0.650 4.972 4.320 0.004 0.000 0.266 302 K C -0.901 175.725 176.600 0.042 0.000 0.975 302 K CA -0.721 55.604 56.287 0.063 0.000 0.865 302 K CB 2.547 35.059 32.500 0.019 0.000 1.087 302 K HN 0.412 nan 8.250 nan 0.000 0.446 303 V N -0.565 119.350 119.914 0.002 0.000 2.628 303 V HA 0.545 4.668 4.120 0.004 0.000 0.306 303 V C -0.563 175.470 176.094 -0.102 0.000 1.045 303 V CA -1.013 61.276 62.300 -0.019 0.000 0.905 303 V CB 1.580 33.405 31.823 0.003 0.000 0.997 303 V HN 0.728 nan 8.190 nan 0.000 0.436 304 K N 3.042 123.385 120.400 -0.095 0.000 2.259 304 K HA 0.422 4.744 4.320 0.004 0.000 0.252 304 K C -0.775 175.720 176.600 -0.175 0.000 0.936 304 K CA -0.688 55.449 56.287 -0.250 0.000 0.810 304 K CB 1.650 33.839 32.500 -0.518 0.000 1.143 304 K HN 0.907 nan 8.250 nan 0.000 0.427 305 N N 3.712 122.307 118.700 -0.174 0.000 2.422 305 N HA 0.083 4.825 4.740 0.004 0.000 0.266 305 N C -0.222 175.242 175.510 -0.077 0.000 1.007 305 N CA -0.227 52.816 53.050 -0.011 0.000 0.941 305 N CB 0.524 39.026 38.487 0.024 0.000 1.115 305 N HN 0.661 nan 8.380 nan 0.000 0.492 306 W N 1.977 123.353 121.300 0.127 0.000 2.905 306 W HA 0.130 4.792 4.660 0.003 0.000 0.251 306 W C 2.075 178.641 176.519 0.079 0.000 1.305 306 W CA -0.134 57.278 57.345 0.113 0.000 1.465 306 W CB 0.374 29.927 29.460 0.155 0.000 1.122 306 W HN 0.667 nan 8.180 nan 0.000 0.659 307 E N -0.118 120.207 120.200 0.208 0.000 2.140 307 E HA -0.126 4.227 4.350 0.004 0.000 0.191 307 E C 1.927 178.534 176.600 0.012 0.000 0.973 307 E CA 1.763 58.180 56.400 0.029 0.000 0.829 307 E CB 0.080 29.700 29.700 -0.132 0.000 0.781 307 E HN 0.214 nan 8.360 nan 0.000 0.466 308 T N -3.002 111.557 114.554 0.007 0.000 2.990 308 T HA 0.113 4.465 4.350 0.004 0.000 0.250 308 T C 0.383 175.051 174.700 -0.054 0.000 1.041 308 T CA 0.487 62.575 62.100 -0.020 0.000 1.010 308 T CB 0.274 69.132 68.868 -0.016 0.000 1.003 308 T HN 0.033 nan 8.240 nan 0.000 0.499 309 D N 0.128 120.470 120.400 -0.097 0.000 2.978 309 D HA -0.123 4.520 4.640 0.004 0.000 0.205 309 D C -0.110 176.094 176.300 -0.161 0.000 1.093 309 D CA 0.612 54.510 54.000 -0.169 0.000 1.006 309 D CB -2.074 38.647 40.800 -0.132 0.000 1.116 309 D HN 0.471 nan 8.370 nan 0.000 0.419 310 V N 1.063 120.903 119.914 -0.124 0.000 2.509 310 V HA 0.061 4.184 4.120 0.004 0.000 0.297 310 V C 0.953 176.951 176.094 -0.160 0.000 1.014 310 V CA 0.152 62.380 62.300 -0.120 0.000 1.127 310 V CB 1.190 32.957 31.823 -0.093 0.000 0.925 310 V HN -0.021 nan 8.190 nan 0.000 0.480 311 V N 7.431 127.252 119.914 -0.155 0.000 2.435 311 V HA 0.507 4.629 4.120 0.004 0.000 0.290 311 V C 0.047 176.046 176.094 -0.157 0.000 1.030 311 V CA -0.478 61.724 62.300 -0.163 0.000 0.881 311 V CB 1.590 33.326 31.823 -0.146 0.000 0.983 311 V HN 0.621 nan 8.190 nan 0.000 0.445 312 L N 3.277 124.379 121.223 -0.201 0.000 2.319 312 L HA 0.735 5.077 4.340 0.004 0.000 0.267 312 L C -0.089 176.745 176.870 -0.059 0.000 1.011 312 L CA -0.442 54.258 54.840 -0.234 0.000 0.818 312 L CB 2.546 44.195 42.059 -0.683 0.000 1.316 312 L HN 0.567 nan 8.230 nan 0.000 0.432 313 T N -0.427 114.203 114.554 0.127 0.000 2.812 313 T HA 0.261 4.613 4.350 0.004 0.000 0.282 313 T C -1.090 173.861 174.700 0.419 0.000 0.990 313 T CA -0.534 61.699 62.100 0.220 0.000 0.960 313 T CB 1.622 70.540 68.868 0.084 0.000 0.948 313 T HN 0.412 nan 8.240 nan 0.000 0.438 314 D N 1.956 122.609 120.400 0.422 0.000 2.256 314 D HA 0.336 4.979 4.640 0.004 0.000 0.240 314 D C 0.713 177.224 176.300 0.353 0.000 1.062 314 D CA -0.377 53.842 54.000 0.364 0.000 0.832 314 D CB 1.785 42.823 40.800 0.398 0.000 1.135 314 D HN 0.647 nan 8.370 nan 0.000 0.484 315 T N 0.859 115.499 114.554 0.144 0.000 2.964 315 T HA -0.032 4.321 4.350 0.004 0.000 0.250 315 T C 1.864 176.394 174.700 -0.283 0.000 0.982 315 T CA -0.222 61.852 62.100 -0.044 0.000 0.959 315 T CB 0.021 68.926 68.868 0.061 0.000 1.141 315 T HN 0.232 nan 8.240 nan 0.000 0.494 316 L N 3.264 124.384 121.223 -0.172 0.000 2.129 316 L HA -0.138 4.205 4.340 0.004 0.000 0.212 316 L C 2.582 179.229 176.870 -0.372 0.000 1.087 316 L CA 2.005 56.733 54.840 -0.188 0.000 0.757 316 L CB -0.867 41.155 42.059 -0.063 0.000 0.896 316 L HN 0.607 nan 8.230 nan 0.000 0.434 317 H N -1.389 117.328 119.070 -0.589 0.000 2.489 317 H HA -0.129 4.430 4.556 0.004 0.000 0.293 317 H C 1.973 177.001 175.328 -0.500 0.000 1.066 317 H CA 1.369 56.774 56.048 -1.071 0.000 1.305 317 H CB -0.662 28.439 29.762 -1.102 0.000 1.386 317 H HN 0.442 nan 8.280 nan 0.000 0.551 318 L N 0.599 121.274 121.223 -0.914 0.000 2.191 318 L HA -0.125 4.217 4.340 0.004 0.000 0.212 318 L C 2.079 178.780 176.870 -0.281 0.000 1.103 318 L CA 1.049 55.572 54.840 -0.530 0.000 0.769 318 L CB -0.287 41.479 42.059 -0.488 0.000 0.908 318 L HN 0.117 nan 8.230 nan 0.000 0.438 319 K N -0.184 120.070 120.400 -0.245 0.000 2.487 319 K HA 0.085 4.408 4.320 0.004 0.000 0.192 319 K C 0.887 177.445 176.600 -0.069 0.000 1.027 319 K CA 0.097 56.309 56.287 -0.125 0.000 1.054 319 K CB 0.052 32.500 32.500 -0.087 0.000 0.824 319 K HN 0.091 nan 8.250 nan 0.000 0.510 320 S N 0.867 116.512 115.700 -0.091 0.000 2.565 320 S HA 0.130 4.603 4.470 0.004 0.000 0.276 320 S C 1.097 175.697 174.600 0.000 0.000 1.326 320 S CA -0.036 58.162 58.200 -0.004 0.000 1.045 320 S CB 0.750 63.957 63.200 0.013 0.000 0.918 320 S HN 0.430 nan 8.310 nan 0.000 0.505 321 T N 2.870 117.439 114.554 0.026 0.000 3.075 321 T HA 0.318 4.670 4.350 0.004 0.000 0.251 321 T C 0.617 175.334 174.700 0.028 0.000 0.979 321 T CA -0.262 61.849 62.100 0.019 0.000 1.033 321 T CB -0.401 68.477 68.868 0.017 0.000 1.104 321 T HN 0.449 nan 8.240 nan 0.000 0.473 322 L N 1.726 122.972 121.223 0.038 0.000 2.466 322 L HA 0.435 4.777 4.340 0.004 0.000 0.257 322 L C 0.364 177.259 176.870 0.041 0.000 1.189 322 L CA -0.606 54.256 54.840 0.036 0.000 0.813 322 L CB 0.366 42.445 42.059 0.035 0.000 1.118 322 L HN 0.192 nan 8.230 nan 0.000 0.471 323 E N -0.660 119.560 120.200 0.034 0.000 2.277 323 E HA 0.130 4.482 4.350 0.004 0.000 0.274 323 E C 0.412 177.033 176.600 0.035 0.000 1.022 323 E CA 0.037 56.457 56.400 0.034 0.000 0.853 323 E CB 1.420 31.137 29.700 0.027 0.000 1.086 323 E HN 0.727 nan 8.360 nan 0.000 0.397 324 T N -0.891 113.686 114.554 0.038 0.000 3.035 324 T HA 0.182 4.535 4.350 0.004 0.000 0.259 324 T C 1.388 176.103 174.700 0.024 0.000 1.078 324 T CA 0.530 62.650 62.100 0.033 0.000 1.132 324 T CB 0.159 69.053 68.868 0.043 0.000 0.900 324 T HN 0.757 nan 8.240 nan 0.000 0.480 325 G N 0.272 109.087 108.800 0.025 0.000 2.238 325 G HA2 -0.213 3.749 3.960 0.004 0.000 0.217 325 G HA3 -0.213 3.749 3.960 0.004 0.000 0.217 325 G C 0.295 175.210 174.900 0.026 0.000 0.996 325 G CA -0.251 44.863 45.100 0.024 0.000 0.632 325 G HN 0.746 nan 8.290 nan 0.000 0.503 326 C N 2.076 121.392 119.300 0.026 0.000 2.534 326 C HA 0.803 5.266 4.460 0.004 0.000 0.385 326 C C 1.137 176.141 174.990 0.023 0.000 1.264 326 C CA 0.630 59.663 59.018 0.024 0.000 2.342 326 C CB 0.735 28.487 27.740 0.020 0.000 2.564 326 C HN 0.936 nan 8.230 nan 0.000 0.603 327 T N -1.208 113.360 114.554 0.023 0.000 2.888 327 T HA 0.393 4.745 4.350 0.004 0.000 0.288 327 T C 0.354 175.037 174.700 -0.028 0.000 1.063 327 T CA -0.532 61.578 62.100 0.017 0.000 1.010 327 T CB 1.020 69.925 68.868 0.062 0.000 1.214 327 T HN 0.525 nan 8.240 nan 0.000 0.533 328 E N -0.505 119.633 120.200 -0.104 0.000 2.401 328 E HA -0.018 4.334 4.350 0.004 0.000 0.199 328 E C 1.006 177.406 176.600 -0.333 0.000 1.023 328 E CA 1.288 57.543 56.400 -0.242 0.000 0.859 328 E CB -0.329 29.160 29.700 -0.352 0.000 0.780 328 E HN 0.783 nan 8.360 nan 0.000 0.523 329 H N -1.646 117.425 119.070 0.002 0.000 2.885 329 H HA 0.420 4.978 4.556 0.004 0.000 0.260 329 H C -0.106 175.222 175.328 0.000 0.000 0.985 329 H CA -0.169 55.880 56.048 0.001 0.000 1.210 329 H CB 1.385 31.149 29.762 0.002 0.000 1.466 329 H HN -0.008 nan 8.280 nan 0.000 0.493 330 I N 0.540 121.168 120.570 0.097 0.000 2.607 330 I HA 0.263 4.435 4.170 0.004 0.000 0.290 330 I C -1.346 174.790 176.117 0.032 0.000 1.129 330 I CA -1.014 60.322 61.300 0.059 0.000 1.042 330 I CB 1.606 39.642 38.000 0.059 0.000 1.242 330 I HN 0.132 nan 8.210 nan 0.000 0.421 331 C N 7.924 127.236 119.300 0.020 0.000 2.295 331 C HA 0.533 4.995 4.460 0.004 0.000 0.331 331 C C 0.780 175.782 174.990 0.020 0.000 1.280 331 C CA -0.549 58.477 59.018 0.013 0.000 1.746 331 C CB 0.566 28.306 27.740 -0.000 0.000 2.328 331 C HN 0.827 nan 8.230 nan 0.000 0.521 332 M N 4.970 124.585 119.600 0.025 0.000 2.576 332 M HA 0.193 4.676 4.480 0.004 0.000 0.322 332 M C 1.738 178.063 176.300 0.041 0.000 1.184 332 M CA 0.095 55.414 55.300 0.031 0.000 0.967 332 M CB -0.203 32.415 32.600 0.029 0.000 1.372 332 M HN 1.006 nan 8.290 nan 0.000 0.509 333 G N 1.333 110.158 108.800 0.041 0.000 2.479 333 G HA2 -0.188 3.775 3.960 0.004 0.000 0.220 333 G HA3 -0.188 3.775 3.960 0.004 0.000 0.220 333 G C 1.397 176.360 174.900 0.105 0.000 1.115 333 G CA 1.382 46.520 45.100 0.063 0.000 0.757 333 G HN 0.583 nan 8.290 nan 0.000 0.560 334 S N -0.291 115.465 115.700 0.092 0.000 2.557 334 S HA 0.365 4.837 4.470 0.004 0.000 0.223 334 S C 0.600 175.265 174.600 0.110 0.000 0.969 334 S CA -0.646 57.626 58.200 0.120 0.000 0.927 334 S CB 0.136 63.388 63.200 0.087 0.000 0.806 334 S HN 0.023 nan 8.310 nan 0.000 0.489 335 I N 2.670 123.292 120.570 0.086 0.000 2.471 335 I HA 0.201 4.374 4.170 0.004 0.000 0.286 335 I C 1.627 177.800 176.117 0.093 0.000 1.079 335 I CA -0.037 61.306 61.300 0.071 0.000 1.398 335 I CB 0.138 38.164 38.000 0.044 0.000 1.403 335 I HN 0.288 nan 8.210 nan 0.000 0.530 336 M N 5.587 125.245 119.600 0.097 0.000 2.117 336 M HA -0.061 4.421 4.480 0.004 0.000 0.262 336 M C 0.461 176.769 176.300 0.013 0.000 1.065 336 M CA 1.786 57.161 55.300 0.126 0.000 1.114 336 M CB -0.042 32.616 32.600 0.097 0.000 1.361 336 M HN 0.402 nan 8.290 nan 0.000 0.408 337 L N 1.426 122.636 121.223 -0.021 0.000 2.502 337 L HA 0.334 4.677 4.340 0.004 0.000 0.247 337 L C -2.042 174.826 176.870 -0.003 0.000 1.180 337 L CA -1.558 53.258 54.840 -0.041 0.000 0.956 337 L CB 0.165 42.183 42.059 -0.069 0.000 1.282 337 L HN 0.047 nan 8.230 nan 0.000 0.470 349 A N 4.422 127.242 122.820 0.000 0.000 2.356 349 A HA 0.971 5.293 4.320 0.004 0.000 0.323 349 A C 0.055 177.651 177.584 0.021 0.000 1.119 349 A CA -0.402 51.641 52.037 0.009 0.000 0.790 349 A CB 1.890 20.894 19.000 0.006 0.000 1.273 349 A HN 0.947 nan 8.150 nan 0.000 0.452 350 T N 1.543 116.113 114.554 0.027 0.000 2.913 350 T HA 0.233 4.585 4.350 0.004 0.000 0.287 350 T C 1.214 175.945 174.700 0.050 0.000 1.008 350 T CA -0.573 61.547 62.100 0.033 0.000 1.067 350 T CB 1.203 70.088 68.868 0.028 0.000 0.996 350 T HN 0.666 nan 8.240 nan 0.000 0.513 351 K N 1.332 121.764 120.400 0.053 0.000 2.089 351 K HA -0.254 4.068 4.320 0.004 0.000 0.210 351 K C 1.808 178.456 176.600 0.080 0.000 1.048 351 K CA 1.944 58.274 56.287 0.070 0.000 0.926 351 K CB -0.259 32.270 32.500 0.047 0.000 0.714 351 K HN 0.643 nan 8.250 nan 0.000 0.448 352 D N 1.604 122.038 120.400 0.056 0.000 2.127 352 D HA -0.232 4.411 4.640 0.004 0.000 0.190 352 D C 2.115 178.456 176.300 0.069 0.000 1.000 352 D CA 2.156 56.189 54.000 0.055 0.000 0.839 352 D CB -0.054 40.768 40.800 0.037 0.000 0.955 352 D HN 0.424 nan 8.370 nan 0.000 0.446 353 Q N -0.739 119.096 119.800 0.058 0.000 2.331 353 Q HA -0.044 4.298 4.340 0.004 0.000 0.203 353 Q C 2.307 178.347 176.000 0.067 0.000 0.944 353 Q CA 0.377 56.213 55.803 0.054 0.000 0.892 353 Q CB -0.301 28.460 28.738 0.038 0.000 0.983 353 Q HN 0.361 nan 8.270 nan 0.000 0.482 354 L N 0.494 121.771 121.223 0.089 0.000 2.023 354 L HA -0.022 4.321 4.340 0.004 0.000 0.205 354 L C 2.212 179.153 176.870 0.119 0.000 1.073 354 L CA 1.509 56.416 54.840 0.111 0.000 0.745 354 L CB -0.740 41.401 42.059 0.137 0.000 0.900 354 L HN 0.172 nan 8.230 nan 0.000 0.435 355 F N 1.496 121.455 119.950 0.015 0.000 2.126 355 F HA -0.093 4.436 4.527 0.004 0.000 0.299 355 F C -0.601 175.197 175.800 -0.003 0.000 1.096 355 F CA 1.420 59.408 58.000 -0.019 0.000 1.255 355 F CB -1.524 37.454 39.000 -0.036 0.000 0.997 355 F HN 0.182 nan 8.300 nan 0.000 0.479 356 P HA -0.183 nan 4.420 nan 0.000 0.216 356 P C 2.071 179.301 177.300 -0.116 0.000 1.150 356 P CA 1.689 64.732 63.100 -0.094 0.000 0.837 356 P CB -0.229 31.482 31.700 0.019 0.000 0.786 357 L N -0.732 120.460 121.223 -0.052 0.000 2.093 357 L HA -0.114 4.229 4.340 0.004 0.000 0.208 357 L C 2.740 179.615 176.870 0.007 0.000 1.085 357 L CA 1.526 56.366 54.840 -0.000 0.000 0.755 357 L CB -1.257 40.823 42.059 0.034 0.000 0.904 357 L HN -0.066 nan 8.230 nan 0.000 0.435 358 A N 0.275 123.042 122.820 -0.088 0.000 1.877 358 A HA -0.250 4.072 4.320 0.004 0.000 0.216 358 A C 2.392 179.865 177.584 -0.185 0.000 1.186 358 A CA 1.978 53.945 52.037 -0.116 0.000 0.620 358 A CB -0.448 18.283 19.000 -0.449 0.000 0.822 358 A HN 0.314 nan 8.150 nan 0.000 0.443 359 K N -0.182 119.927 120.400 -0.484 0.000 1.991 359 K HA -0.211 4.111 4.320 0.004 0.000 0.212 359 K C 1.978 178.522 176.600 -0.093 0.000 1.049 359 K CA 1.751 57.806 56.287 -0.386 0.000 0.932 359 K CB -0.236 31.951 32.500 -0.522 0.000 0.717 359 K HN 0.521 nan 8.250 nan 0.000 0.441 360 E N 0.082 120.259 120.200 -0.039 0.000 2.086 360 E HA -0.256 4.097 4.350 0.004 0.000 0.200 360 E C 1.974 178.635 176.600 0.102 0.000 1.012 360 E CA 1.590 58.019 56.400 0.048 0.000 0.812 360 E CB -0.477 29.259 29.700 0.060 0.000 0.743 360 E HN 0.396 nan 8.360 nan 0.000 0.453 361 F N 1.616 121.572 119.950 0.009 0.000 2.095 361 F HA -0.157 4.373 4.527 0.004 0.000 0.298 361 F C 2.192 178.031 175.800 0.064 0.000 1.104 361 F CA 1.286 59.318 58.000 0.053 0.000 1.232 361 F CB -0.279 38.765 39.000 0.073 0.000 0.987 361 F HN -0.111 nan 8.300 nan 0.000 0.475 362 L N -0.297 120.838 121.223 -0.147 0.000 2.156 362 L HA -0.145 4.197 4.340 0.004 0.000 0.208 362 L C 2.110 178.947 176.870 -0.054 0.000 1.095 362 L CA 0.977 55.731 54.840 -0.144 0.000 0.770 362 L CB -0.837 41.281 42.059 0.098 0.000 0.914 362 L HN 0.049 nan 8.230 nan 0.000 0.439 363 D N 0.099 120.515 120.400 0.027 0.000 2.104 363 D HA -0.208 4.434 4.640 0.004 0.000 0.194 363 D C 2.261 178.578 176.300 0.029 0.000 0.994 363 D CA 1.179 55.249 54.000 0.117 0.000 0.830 363 D CB -0.129 40.842 40.800 0.285 0.000 0.959 363 D HN 0.338 nan 8.370 nan 0.000 0.452 364 Q N -0.766 118.993 119.800 -0.069 0.000 2.030 364 Q HA -0.218 4.124 4.340 0.004 0.000 0.204 364 Q C 2.158 177.947 176.000 -0.352 0.000 0.986 364 Q CA 1.416 57.141 55.803 -0.129 0.000 0.843 364 Q CB -0.298 28.402 28.738 -0.063 0.000 0.904 364 Q HN 0.395 nan 8.270 nan 0.000 0.420 365 Y N -0.076 119.743 120.300 -0.802 0.000 2.097 365 Y HA -0.311 4.242 4.550 0.004 0.000 0.282 365 Y C 1.775 177.191 175.900 -0.808 0.000 1.152 365 Y CA 1.740 59.105 58.100 -1.225 0.000 1.136 365 Y CB -0.551 37.080 38.460 -1.381 0.000 0.975 365 Y HN 0.125 nan 8.280 nan 0.000 0.498 366 Y N -0.277 119.607 120.300 -0.693 0.000 2.274 366 Y HA -0.218 4.334 4.550 0.004 0.000 0.290 366 Y C 2.833 178.484 175.900 -0.414 0.000 1.145 366 Y CA 1.678 59.374 58.100 -0.673 0.000 1.203 366 Y CB -0.584 37.340 38.460 -0.894 0.000 0.984 366 Y HN 0.098 nan 8.280 nan 0.000 0.533 367 S N -0.481 115.148 115.700 -0.119 0.000 2.359 367 S HA -0.259 4.214 4.470 0.004 0.000 0.224 367 S C 2.308 176.818 174.600 -0.149 0.000 1.035 367 S CA 1.634 59.796 58.200 -0.063 0.000 1.018 367 S CB -0.685 62.479 63.200 -0.059 0.000 0.876 367 S HN 0.658 nan 8.310 nan 0.000 0.448 368 S N 2.324 117.878 115.700 -0.244 0.000 2.399 368 S HA -0.076 4.397 4.470 0.004 0.000 0.231 368 S C 1.748 176.214 174.600 -0.223 0.000 1.022 368 S CA 1.213 59.310 58.200 -0.171 0.000 0.983 368 S CB -0.834 62.316 63.200 -0.083 0.000 0.803 368 S HN 0.722 nan 8.310 nan 0.000 0.480 369 I N -2.095 118.219 120.570 -0.426 0.000 3.684 369 I HA 0.360 4.532 4.170 0.004 0.000 0.304 369 I C 0.051 176.059 176.117 -0.181 0.000 1.278 369 I CA -0.334 60.764 61.300 -0.335 0.000 1.272 369 I CB -0.670 37.014 38.000 -0.526 0.000 1.029 369 I HN 0.038 nan 8.210 nan 0.000 0.458 370 K N 2.047 122.366 120.400 -0.135 0.000 3.244 370 K HA -0.130 4.192 4.320 0.004 0.000 0.270 370 K C -0.251 176.348 176.600 -0.001 0.000 1.016 370 K CA 0.300 56.560 56.287 -0.045 0.000 0.754 370 K CB -1.037 31.443 32.500 -0.033 0.000 1.326 370 K HN 0.477 nan 8.250 nan 0.000 0.465 371 R N 0.402 120.919 120.500 0.027 0.000 2.668 371 R HA 0.130 4.472 4.340 0.004 0.000 0.435 371 R C -0.391 175.992 176.300 0.137 0.000 1.059 371 R CA -0.414 55.746 56.100 0.102 0.000 1.073 371 R CB 0.016 30.419 30.300 0.171 0.000 1.401 371 R HN 0.232 nan 8.270 nan 0.000 0.590 372 F N 1.260 121.207 119.950 -0.004 0.000 2.541 372 F HA 0.277 4.807 4.527 0.004 0.000 0.378 372 F C 1.365 177.260 175.800 0.159 0.000 1.068 372 F CA 1.626 59.660 58.000 0.055 0.000 1.199 372 F CB 0.682 39.684 39.000 0.002 0.000 1.091 372 F HN 0.559 nan 8.300 nan 0.000 0.555 373 G N 3.110 111.891 108.800 -0.032 0.000 2.176 373 G HA2 -0.288 3.674 3.960 0.004 0.000 0.253 373 G HA3 -0.288 3.674 3.960 0.004 0.000 0.253 373 G C 0.273 175.120 174.900 -0.088 0.000 0.979 373 G CA 0.187 45.200 45.100 -0.146 0.000 0.641 373 G HN 1.136 nan 8.290 nan 0.000 0.530 374 S N -0.385 115.292 115.700 -0.038 0.000 2.589 374 S HA 0.448 4.920 4.470 0.004 0.000 0.265 374 S C 1.403 175.939 174.600 -0.107 0.000 1.342 374 S CA 0.702 58.876 58.200 -0.043 0.000 1.005 374 S CB 1.705 64.905 63.200 0.000 0.000 0.909 374 S HN 0.525 nan 8.310 nan 0.000 0.555 375 K N 1.074 121.430 120.400 -0.074 0.000 2.032 375 K HA -0.154 4.168 4.320 0.004 0.000 0.209 375 K C 2.350 178.889 176.600 -0.101 0.000 1.048 375 K CA 1.450 57.687 56.287 -0.084 0.000 0.927 375 K CB -1.001 31.471 32.500 -0.047 0.000 0.712 375 K HN 0.773 nan 8.250 nan 0.000 0.441 376 A N 0.745 123.527 122.820 -0.064 0.000 1.903 376 A HA -0.292 4.030 4.320 0.004 0.000 0.219 376 A C 2.100 179.525 177.584 -0.265 0.000 1.191 376 A CA 2.105 54.115 52.037 -0.046 0.000 0.638 376 A CB -1.190 17.877 19.000 0.112 0.000 0.823 376 A HN 0.678 nan 8.150 nan 0.000 0.451 377 H N -1.398 117.238 119.070 -0.723 0.000 2.290 377 H HA -0.148 4.410 4.556 0.004 0.000 0.298 377 H C 2.094 177.058 175.328 -0.606 0.000 1.087 377 H CA 1.663 56.981 56.048 -1.216 0.000 1.291 377 H CB -0.080 29.070 29.762 -1.020 0.000 1.369 377 H HN 0.358 nan 8.280 nan 0.000 0.492 378 M N 0.811 120.149 119.600 -0.436 0.000 2.159 378 M HA -0.139 4.344 4.480 0.004 0.000 0.263 378 M C 1.648 177.825 176.300 -0.205 0.000 1.063 378 M CA 1.040 56.122 55.300 -0.364 0.000 1.110 378 M CB -0.740 31.685 32.600 -0.291 0.000 1.374 378 M HN 0.342 nan 8.290 nan 0.000 0.411 379 D N -0.052 120.258 120.400 -0.149 0.000 2.117 379 D HA -0.157 4.486 4.640 0.004 0.000 0.197 379 D C 2.104 178.377 176.300 -0.045 0.000 0.987 379 D CA 1.142 55.096 54.000 -0.077 0.000 0.829 379 D CB -0.317 40.456 40.800 -0.044 0.000 0.961 379 D HN 0.159 nan 8.370 nan 0.000 0.460 380 R N 0.914 121.389 120.500 -0.043 0.000 2.073 380 R HA -0.042 4.300 4.340 0.004 0.000 0.234 380 R C 2.379 178.698 176.300 0.032 0.000 1.134 380 R CA 0.969 57.090 56.100 0.035 0.000 0.952 380 R CB -0.883 29.496 30.300 0.132 0.000 0.850 380 R HN 0.182 nan 8.270 nan 0.000 0.433 381 L N 0.145 121.363 121.223 -0.010 0.000 2.012 381 L HA -0.193 4.149 4.340 0.004 0.000 0.210 381 L C 2.594 179.521 176.870 0.096 0.000 1.073 381 L CA 2.047 56.919 54.840 0.053 0.000 0.748 381 L CB -0.608 41.438 42.059 -0.022 0.000 0.891 381 L HN 0.394 nan 8.230 nan 0.000 0.431 382 E N 0.085 120.283 120.200 -0.003 0.000 2.051 382 E HA -0.288 4.064 4.350 0.004 0.000 0.192 382 E C 2.157 178.745 176.600 -0.021 0.000 0.991 382 E CA 1.376 57.755 56.400 -0.036 0.000 0.799 382 E CB 0.020 29.684 29.700 -0.059 0.000 0.748 382 E HN 0.421 nan 8.360 nan 0.000 0.449 383 E N -0.105 120.096 120.200 0.003 0.000 2.153 383 E HA -0.168 4.185 4.350 0.004 0.000 0.194 383 E C 2.013 178.634 176.600 0.036 0.000 0.988 383 E CA 1.032 57.444 56.400 0.019 0.000 0.811 383 E CB 0.239 29.961 29.700 0.036 0.000 0.746 383 E HN 0.137 nan 8.360 nan 0.000 0.466 384 V N 1.429 121.369 119.914 0.043 0.000 2.346 384 V HA -0.221 3.902 4.120 0.004 0.000 0.244 384 V C 2.338 178.464 176.094 0.053 0.000 1.037 384 V CA 1.785 64.087 62.300 0.003 0.000 1.029 384 V CB -0.765 30.963 31.823 -0.160 0.000 0.663 384 V HN 0.411 nan 8.190 nan 0.000 0.454 385 N N 0.254 119.013 118.700 0.097 0.000 2.037 385 N HA -0.289 4.453 4.740 0.004 0.000 0.196 385 N C 1.922 177.347 175.510 -0.143 0.000 1.034 385 N CA 1.824 54.744 53.050 -0.216 0.000 0.861 385 N CB -0.055 38.123 38.487 -0.514 0.000 1.039 385 N HN 0.444 nan 8.380 nan 0.000 0.427 386 K N 0.515 120.865 120.400 -0.083 0.000 2.147 386 K HA -0.135 4.187 4.320 0.004 0.000 0.205 386 K C 1.932 178.527 176.600 -0.008 0.000 1.049 386 K CA 1.000 57.256 56.287 -0.051 0.000 0.936 386 K CB -0.027 32.452 32.500 -0.035 0.000 0.722 386 K HN 0.319 nan 8.250 nan 0.000 0.446 387 E N 0.729 120.946 120.200 0.028 0.000 2.112 387 E HA -0.099 4.254 4.350 0.004 0.000 0.190 387 E C 1.902 178.552 176.600 0.083 0.000 0.979 387 E CA 0.565 57.006 56.400 0.069 0.000 0.814 387 E CB 0.136 29.910 29.700 0.122 0.000 0.762 387 E HN 0.211 nan 8.360 nan 0.000 0.460 388 I N 1.627 122.252 120.570 0.090 0.000 2.179 388 I HA -0.301 3.872 4.170 0.004 0.000 0.242 388 I C 2.648 178.789 176.117 0.041 0.000 1.088 388 I CA 1.681 63.041 61.300 0.101 0.000 1.357 388 I CB -0.554 37.526 38.000 0.133 0.000 1.051 388 I HN 0.265 nan 8.210 nan 0.000 0.409 389 E N 0.750 120.946 120.200 -0.007 0.000 2.070 389 E HA -0.305 4.048 4.350 0.004 0.000 0.197 389 E C 2.187 178.784 176.600 -0.006 0.000 1.004 389 E CA 2.124 58.508 56.400 -0.025 0.000 0.805 389 E CB -0.347 29.317 29.700 -0.060 0.000 0.744 389 E HN 0.344 nan 8.360 nan 0.000 0.451 390 S N -0.564 115.138 115.700 0.003 0.000 2.406 390 S HA -0.062 4.410 4.470 0.004 0.000 0.224 390 S C 1.986 176.595 174.600 0.016 0.000 1.030 390 S CA 1.482 59.686 58.200 0.007 0.000 0.958 390 S CB -0.207 62.998 63.200 0.008 0.000 0.811 390 S HN 0.592 nan 8.310 nan 0.000 0.489 391 T N -3.448 111.123 114.554 0.029 0.000 3.043 391 T HA 0.374 4.726 4.350 0.004 0.000 0.272 391 T C 0.713 175.433 174.700 0.034 0.000 0.990 391 T CA 0.783 62.901 62.100 0.030 0.000 0.897 391 T CB 0.004 68.894 68.868 0.037 0.000 1.111 391 T HN 0.208 nan 8.240 nan 0.000 0.529 392 S N -0.233 115.493 115.700 0.043 0.000 2.981 392 S HA -0.164 4.308 4.470 0.004 0.000 0.274 392 S C 0.345 174.989 174.600 0.074 0.000 1.297 392 S CA 1.608 59.839 58.200 0.050 0.000 1.266 392 S CB -1.846 61.373 63.200 0.030 0.000 1.542 392 S HN 0.999 nan 8.310 nan 0.000 0.674 393 T N -1.023 113.587 114.554 0.094 0.000 2.654 393 T HA 0.738 5.091 4.350 0.004 0.000 0.289 393 T C -1.767 173.080 174.700 0.244 0.000 1.062 393 T CA -0.020 62.154 62.100 0.122 0.000 1.041 393 T CB 1.510 70.382 68.868 0.006 0.000 1.417 393 T HN 0.594 nan 8.240 nan 0.000 0.510 394 Y N -0.741 119.567 120.300 0.014 0.000 2.689 394 Y HA 0.797 5.349 4.550 0.004 0.000 0.333 394 Y C -1.569 174.346 175.900 0.024 0.000 1.208 394 Y CA -1.247 56.872 58.100 0.032 0.000 1.055 394 Y CB 1.006 39.505 38.460 0.064 0.000 1.304 394 Y HN 0.338 nan 8.280 nan 0.000 0.455 395 Q N 2.210 122.032 119.800 0.037 0.000 2.312 395 Q HA 0.483 4.825 4.340 0.004 0.000 0.263 395 Q C -1.011 175.028 176.000 0.065 0.000 0.995 395 Q CA -0.791 54.994 55.803 -0.030 0.000 0.853 395 Q CB 2.832 31.589 28.738 0.032 0.000 1.300 395 Q HN 0.800 nan 8.270 nan 0.000 0.448 396 L N 2.221 123.449 121.223 0.009 0.000 2.397 396 L HA 0.224 4.567 4.340 0.004 0.000 0.271 396 L C 0.820 177.722 176.870 0.054 0.000 1.148 396 L CA -0.473 54.415 54.840 0.079 0.000 0.825 396 L CB 0.361 42.445 42.059 0.042 0.000 1.117 396 L HN 0.202 nan 8.230 nan 0.000 0.456 397 K N 1.660 122.090 120.400 0.049 0.000 2.276 397 K HA 0.005 4.327 4.320 0.004 0.000 0.259 397 K C 0.506 177.087 176.600 -0.030 0.000 1.001 397 K CA -0.242 56.049 56.287 0.007 0.000 0.927 397 K CB 0.594 33.087 32.500 -0.011 0.000 0.969 397 K HN 0.468 nan 8.250 nan 0.000 0.490 398 D N 0.776 121.161 120.400 -0.026 0.000 2.123 398 D HA -0.155 4.488 4.640 0.004 0.000 0.196 398 D C 1.670 177.945 176.300 -0.042 0.000 0.992 398 D CA 2.049 56.026 54.000 -0.038 0.000 0.833 398 D CB -0.223 40.563 40.800 -0.024 0.000 0.954 398 D HN 0.719 nan 8.370 nan 0.000 0.455 399 T N -1.076 113.452 114.554 -0.043 0.000 2.821 399 T HA -0.104 4.249 4.350 0.004 0.000 0.267 399 T C 1.794 176.427 174.700 -0.112 0.000 1.046 399 T CA 1.005 63.090 62.100 -0.025 0.000 1.139 399 T CB -0.335 68.545 68.868 0.019 0.000 0.871 399 T HN 0.216 nan 8.240 nan 0.000 0.454 400 E N 0.825 120.850 120.200 -0.291 0.000 2.106 400 E HA 0.044 4.397 4.350 0.004 0.000 0.192 400 E C 2.050 178.696 176.600 0.076 0.000 0.984 400 E CA 0.667 56.890 56.400 -0.295 0.000 0.806 400 E CB -0.271 29.302 29.700 -0.212 0.000 0.750 400 E HN 0.294 nan 8.360 nan 0.000 0.458 401 L N 0.975 122.190 121.223 -0.015 0.000 2.046 401 L HA -0.154 4.188 4.340 0.004 0.000 0.208 401 L C 2.024 178.876 176.870 -0.029 0.000 1.077 401 L CA 1.498 56.291 54.840 -0.078 0.000 0.747 401 L CB -0.132 41.829 42.059 -0.163 0.000 0.896 401 L HN 0.101 nan 8.230 nan 0.000 0.432 402 I N -1.826 118.754 120.570 0.015 0.000 2.142 402 I HA -0.343 3.830 4.170 0.004 0.000 0.240 402 I C 2.379 178.595 176.117 0.166 0.000 1.078 402 I CA 1.756 63.084 61.300 0.047 0.000 1.343 402 I CB -0.563 37.459 38.000 0.037 0.000 1.046 402 I HN 0.331 nan 8.210 nan 0.000 0.405 403 Y N 1.768 122.153 120.300 0.142 0.000 2.114 403 Y HA -0.260 4.292 4.550 0.004 0.000 0.282 403 Y C 2.419 178.515 175.900 0.327 0.000 1.165 403 Y CA 1.827 60.096 58.100 0.282 0.000 1.148 403 Y CB -0.827 37.811 38.460 0.296 0.000 0.972 403 Y HN 0.104 nan 8.280 nan 0.000 0.504 404 G N -0.141 108.895 108.800 0.393 0.000 2.446 404 G HA2 -0.307 3.655 3.960 0.004 0.000 0.217 404 G HA3 -0.307 3.655 3.960 0.004 0.000 0.217 404 G C 1.793 176.686 174.900 -0.012 0.000 1.168 404 G CA 1.187 46.410 45.100 0.204 0.000 0.771 404 G HN 0.642 nan 8.290 nan 0.000 0.551 405 A N 0.601 123.399 122.820 -0.036 0.000 1.898 405 A HA 0.032 4.355 4.320 0.004 0.000 0.216 405 A C 2.306 179.934 177.584 0.075 0.000 1.181 405 A CA 1.946 53.947 52.037 -0.061 0.000 0.620 405 A CB -0.340 18.630 19.000 -0.051 0.000 0.819 405 A HN 0.381 nan 8.150 nan 0.000 0.442 406 K N -1.262 119.225 120.400 0.146 0.000 2.057 406 K HA -0.184 4.139 4.320 0.004 0.000 0.207 406 K C 1.937 178.619 176.600 0.137 0.000 1.049 406 K CA 1.840 58.287 56.287 0.267 0.000 0.931 406 K CB -0.314 32.367 32.500 0.302 0.000 0.714 406 K HN 0.644 nan 8.250 nan 0.000 0.440 407 H N -0.206 118.789 119.070 -0.125 0.000 2.428 407 H HA 0.039 4.597 4.556 0.004 0.000 0.296 407 H C 1.861 177.074 175.328 -0.191 0.000 1.062 407 H CA 1.127 57.005 56.048 -0.282 0.000 1.350 407 H CB -0.079 29.422 29.762 -0.435 0.000 1.403 407 H HN 0.257 nan 8.280 nan 0.000 0.533 408 A N 0.451 123.204 122.820 -0.111 0.000 1.902 408 A HA -0.211 4.112 4.320 0.004 0.000 0.217 408 A C 2.049 179.645 177.584 0.020 0.000 1.181 408 A CA 1.506 53.367 52.037 -0.294 0.000 0.623 408 A CB -0.951 17.507 19.000 -0.903 0.000 0.818 408 A HN 0.595 nan 8.150 nan 0.000 0.443 409 W N 0.838 122.141 121.300 0.004 0.000 2.378 409 W HA -0.123 4.540 4.660 0.004 0.000 0.313 409 W C 2.376 178.868 176.519 -0.044 0.000 1.197 409 W CA 1.521 58.915 57.345 0.082 0.000 1.304 409 W CB -0.802 28.706 29.460 0.079 0.000 1.148 409 W HN 0.364 nan 8.180 nan 0.000 0.494 410 R N 0.251 120.672 120.500 -0.131 0.000 2.117 410 R HA -0.214 4.128 4.340 0.004 0.000 0.243 410 R C 1.521 177.655 176.300 -0.277 0.000 1.143 410 R CA 1.935 57.707 56.100 -0.546 0.000 0.968 410 R CB -0.566 28.973 30.300 -1.269 0.000 0.863 410 R HN 0.108 nan 8.270 nan 0.000 0.444 411 N N -0.030 118.580 118.700 -0.150 0.000 2.398 411 N HA 0.030 4.773 4.740 0.004 0.000 0.188 411 N C -0.544 174.953 175.510 -0.021 0.000 1.122 411 N CA 0.581 53.579 53.050 -0.087 0.000 0.866 411 N CB 0.686 39.135 38.487 -0.063 0.000 0.970 411 N HN 0.162 nan 8.380 nan 0.000 0.462 412 A N 0.956 123.815 122.820 0.064 0.000 2.666 412 A HA 0.202 4.524 4.320 0.004 0.000 0.301 412 A C 1.411 179.018 177.584 0.038 0.000 1.470 412 A CA -0.307 51.786 52.037 0.093 0.000 1.159 412 A CB -0.181 18.945 19.000 0.210 0.000 1.116 412 A HN 0.246 nan 8.150 nan 0.000 0.548 413 S N 2.679 118.356 115.700 -0.039 0.000 2.442 413 S HA -0.164 4.308 4.470 0.004 0.000 0.236 413 S C 1.477 176.041 174.600 -0.059 0.000 1.007 413 S CA 1.070 59.237 58.200 -0.054 0.000 0.965 413 S CB -0.246 62.881 63.200 -0.122 0.000 0.773 413 S HN 0.749 nan 8.310 nan 0.000 0.504 414 R N -0.218 120.210 120.500 -0.119 0.000 2.313 414 R HA 0.236 4.578 4.340 0.004 0.000 0.199 414 R C 0.326 176.646 176.300 0.035 0.000 0.958 414 R CA 0.176 56.217 56.100 -0.099 0.000 1.047 414 R CB -0.298 29.727 30.300 -0.457 0.000 0.955 414 R HN 0.451 nan 8.270 nan 0.000 0.481 415 C N 0.349 119.664 119.300 0.026 0.000 2.255 415 C HA 0.244 4.706 4.460 0.004 0.000 0.326 415 C C 1.869 176.843 174.990 -0.027 0.000 1.258 415 C CA -0.750 58.312 59.018 0.073 0.000 1.676 415 C CB 0.514 28.378 27.740 0.206 0.000 2.314 415 C HN 0.275 nan 8.230 nan 0.000 0.509 416 V N 5.934 125.781 119.914 -0.111 0.000 3.217 416 V HA 0.154 4.276 4.120 0.004 0.000 0.264 416 V C 1.892 178.023 176.094 0.062 0.000 1.135 416 V CA 2.287 64.433 62.300 -0.257 0.000 1.142 416 V CB -0.171 31.524 31.823 -0.213 0.000 0.754 416 V HN 1.082 nan 8.190 nan 0.000 0.484 417 G N -0.827 108.054 108.800 0.134 0.000 3.233 417 G HA2 0.008 3.970 3.960 0.004 0.000 0.227 417 G HA3 0.008 3.970 3.960 0.004 0.000 0.227 417 G C 1.322 176.294 174.900 0.120 0.000 1.175 417 G CA -0.301 44.897 45.100 0.163 0.000 0.781 417 G HN 0.436 nan 8.290 nan 0.000 0.542 418 R N -0.217 120.308 120.500 0.043 0.000 2.316 418 R HA 0.182 4.525 4.340 0.004 0.000 0.202 418 R C 2.033 177.856 176.300 -0.796 0.000 1.029 418 R CA -0.036 55.833 56.100 -0.385 0.000 1.018 418 R CB -0.162 30.031 30.300 -0.177 0.000 0.888 418 R HN 0.424 nan 8.270 nan 0.000 0.471 419 I N 1.084 121.286 120.570 -0.614 0.000 2.399 419 I HA -0.306 3.867 4.170 0.004 0.000 0.254 419 I C 1.417 177.331 176.117 -0.338 0.000 1.146 419 I CA 1.437 62.459 61.300 -0.463 0.000 1.412 419 I CB 0.167 38.120 38.000 -0.080 0.000 1.076 419 I HN 0.213 nan 8.210 nan 0.000 0.432 420 Q N 0.451 120.026 119.800 -0.375 0.000 2.403 420 Q HA -0.117 4.225 4.340 0.004 0.000 0.203 420 Q C 1.652 177.156 176.000 -0.827 0.000 0.932 420 Q CA 0.571 56.148 55.803 -0.377 0.000 0.945 420 Q CB -0.229 28.458 28.738 -0.084 0.000 1.045 420 Q HN 0.798 nan 8.270 nan 0.000 0.511 421 W N 1.126 121.700 121.300 -1.210 0.000 2.325 421 W HA -0.215 4.448 4.660 0.004 0.000 0.299 421 W C 1.348 177.496 176.519 -0.619 0.000 1.215 421 W CA 1.562 57.996 57.345 -1.518 0.000 1.244 421 W CB -1.255 27.533 29.460 -1.120 0.000 1.140 421 W HN 0.171 nan 8.180 nan 0.000 0.523 422 S N 0.703 115.515 115.700 -1.481 0.000 2.522 422 S HA 0.040 4.512 4.470 0.004 0.000 0.227 422 S C 0.597 174.891 174.600 -0.509 0.000 0.986 422 S CA 0.185 57.635 58.200 -1.249 0.000 0.929 422 S CB -0.403 61.864 63.200 -1.555 0.000 0.769 422 S HN 0.228 nan 8.310 nan 0.000 0.529 423 K N 1.419 121.619 120.400 -0.333 0.000 2.300 423 K HA 0.574 4.896 4.320 0.004 0.000 0.264 423 K C -1.368 175.290 176.600 0.096 0.000 1.083 423 K CA -0.372 55.862 56.287 -0.089 0.000 0.958 423 K CB 1.110 33.594 32.500 -0.026 0.000 1.318 423 K HN 0.218 nan 8.250 nan 0.000 0.448 424 L N 2.145 123.419 121.223 0.085 0.000 2.562 424 L HA 0.237 4.579 4.340 0.004 0.000 0.266 424 L C -1.563 175.298 176.870 -0.016 0.000 0.949 424 L CA -0.488 54.444 54.840 0.153 0.000 0.879 424 L CB 2.003 44.235 42.059 0.289 0.000 1.278 424 L HN 0.384 nan 8.230 nan 0.000 0.404 425 Q N 3.110 122.852 119.800 -0.097 0.000 2.314 425 Q HA 0.556 4.898 4.340 0.004 0.000 0.257 425 Q C -1.475 174.188 176.000 -0.561 0.000 0.975 425 Q CA -0.047 55.536 55.803 -0.366 0.000 0.933 425 Q CB 1.240 29.706 28.738 -0.452 0.000 1.195 425 Q HN 0.539 nan 8.270 nan 0.000 0.426 426 V N 6.153 125.745 119.914 -0.536 0.000 2.370 426 V HA 0.398 4.520 4.120 0.004 0.000 0.279 426 V C -0.707 175.027 176.094 -0.600 0.000 1.029 426 V CA -0.492 61.544 62.300 -0.440 0.000 0.870 426 V CB 0.454 32.140 31.823 -0.228 0.000 0.984 426 V HN 0.631 nan 8.190 nan 0.000 0.451 427 F N 2.815 122.644 119.950 -0.202 0.000 2.388 427 F HA 0.373 4.902 4.527 0.004 0.000 0.358 427 F C 0.409 176.040 175.800 -0.281 0.000 1.122 427 F CA -1.202 56.673 58.000 -0.209 0.000 1.056 427 F CB 1.117 40.008 39.000 -0.181 0.000 1.155 427 F HN 0.427 nan 8.300 nan 0.000 0.461 428 D N 3.239 123.599 120.400 -0.067 0.000 2.365 428 D HA 0.352 4.995 4.640 0.004 0.000 0.237 428 D C 0.170 176.275 176.300 -0.325 0.000 1.190 428 D CA 0.045 53.926 54.000 -0.199 0.000 0.867 428 D CB 1.154 41.883 40.800 -0.119 0.000 1.050 428 D HN 0.601 nan 8.370 nan 0.000 0.491 429 A N 4.636 127.073 122.820 -0.638 0.000 2.708 429 A HA 0.161 4.484 4.320 0.004 0.000 0.293 429 A C 1.598 178.863 177.584 -0.533 0.000 1.303 429 A CA -0.397 51.009 52.037 -1.052 0.000 0.949 429 A CB -0.059 17.775 19.000 -1.944 0.000 1.121 429 A HN 0.558 nan 8.150 nan 0.000 0.542 430 R N 0.504 120.823 120.500 -0.301 0.000 2.280 430 R HA -0.079 4.263 4.340 0.004 0.000 0.207 430 R C 0.666 176.912 176.300 -0.090 0.000 1.043 430 R CA 1.161 57.161 56.100 -0.167 0.000 1.006 430 R CB 0.032 30.280 30.300 -0.086 0.000 0.885 430 R HN 0.666 nan 8.270 nan 0.000 0.467 431 D N -0.649 119.730 120.400 -0.035 0.000 2.340 431 D HA -0.062 4.580 4.640 0.004 0.000 0.220 431 D C 0.386 176.763 176.300 0.129 0.000 1.039 431 D CA -0.191 53.845 54.000 0.060 0.000 0.866 431 D CB -0.499 40.361 40.800 0.101 0.000 0.913 431 D HN -0.004 nan 8.370 nan 0.000 0.523 432 C N 1.108 120.481 119.300 0.123 0.000 2.652 432 C HA 0.460 4.922 4.460 0.004 0.000 0.412 432 C C 1.812 176.989 174.990 0.312 0.000 1.294 432 C CA 0.771 59.958 59.018 0.281 0.000 2.127 432 C CB 0.162 28.136 27.740 0.389 0.000 2.691 432 C HN 0.584 nan 8.230 nan 0.000 0.615 433 T N -0.149 114.636 114.554 0.384 0.000 3.028 433 T HA 0.249 4.601 4.350 0.004 0.000 0.262 433 T C 0.277 175.159 174.700 0.302 0.000 0.916 433 T CA 0.609 62.947 62.100 0.395 0.000 0.873 433 T CB -0.166 68.845 68.868 0.238 0.000 1.232 433 T HN 0.872 nan 8.240 nan 0.000 0.529 434 T N -1.423 113.291 114.554 0.266 0.000 2.901 434 T HA 0.821 5.173 4.350 0.004 0.000 0.293 434 T C 1.419 176.203 174.700 0.140 0.000 1.084 434 T CA -0.215 61.986 62.100 0.168 0.000 1.008 434 T CB 1.546 70.530 68.868 0.193 0.000 1.170 434 T HN 0.120 nan 8.240 nan 0.000 0.509 435 A N 0.072 122.945 122.820 0.089 0.000 1.933 435 A HA -0.033 4.290 4.320 0.004 0.000 0.218 435 A C 1.973 179.484 177.584 -0.123 0.000 1.175 435 A CA 1.757 53.810 52.037 0.027 0.000 0.628 435 A CB -1.438 17.643 19.000 0.135 0.000 0.814 435 A HN 1.013 nan 8.150 nan 0.000 0.444 436 H N -0.736 118.359 119.070 0.042 0.000 2.353 436 H HA -0.035 4.524 4.556 0.004 0.000 0.300 436 H C 2.375 177.681 175.328 -0.036 0.000 1.090 436 H CA 1.689 57.701 56.048 -0.059 0.000 1.327 436 H CB -0.256 29.581 29.762 0.126 0.000 1.383 436 H HN 0.489 nan 8.280 nan 0.000 0.508 437 G N -0.106 108.802 108.800 0.181 0.000 2.422 437 G HA2 -0.249 3.713 3.960 0.004 0.000 0.218 437 G HA3 -0.249 3.713 3.960 0.004 0.000 0.218 437 G C 1.607 176.664 174.900 0.261 0.000 1.146 437 G CA 0.931 46.151 45.100 0.201 0.000 0.769 437 G HN 0.280 nan 8.290 nan 0.000 0.547 438 M N -0.502 119.186 119.600 0.146 0.000 2.067 438 M HA 0.036 4.519 4.480 0.004 0.000 0.260 438 M C 2.323 178.649 176.300 0.044 0.000 1.069 438 M CA 1.373 56.687 55.300 0.024 0.000 1.117 438 M CB -0.490 31.907 32.600 -0.338 0.000 1.334 438 M HN 0.282 nan 8.290 nan 0.000 0.407 439 F N 1.387 121.119 119.950 -0.363 0.000 2.091 439 F HA -0.337 4.192 4.527 0.004 0.000 0.299 439 F C 2.113 177.804 175.800 -0.182 0.000 1.103 439 F CA 2.141 59.871 58.000 -0.450 0.000 1.228 439 F CB -0.274 38.063 39.000 -1.105 0.000 0.984 439 F HN 0.187 nan 8.300 nan 0.000 0.477 440 N N -0.621 117.912 118.700 -0.277 0.000 2.120 440 N HA -0.242 4.501 4.740 0.004 0.000 0.188 440 N C 1.796 177.152 175.510 -0.257 0.000 1.024 440 N CA 1.897 54.743 53.050 -0.339 0.000 0.852 440 N CB -0.681 37.687 38.487 -0.199 0.000 1.003 440 N HN 0.486 nan 8.380 nan 0.000 0.424 441 Y N 0.281 120.538 120.300 -0.072 0.000 2.224 441 Y HA -0.057 4.495 4.550 0.004 0.000 0.289 441 Y C 2.068 177.931 175.900 -0.062 0.000 1.146 441 Y CA 0.984 59.060 58.100 -0.039 0.000 1.182 441 Y CB -0.019 38.524 38.460 0.138 0.000 0.983 441 Y HN 0.139 nan 8.280 nan 0.000 0.524 442 I N -1.755 118.889 120.570 0.124 0.000 2.286 442 I HA -0.317 3.856 4.170 0.004 0.000 0.245 442 I C 2.301 178.352 176.117 -0.110 0.000 1.104 442 I CA 0.630 61.943 61.300 0.022 0.000 1.397 442 I CB -0.531 37.477 38.000 0.015 0.000 1.072 442 I HN 0.300 nan 8.210 nan 0.000 0.417 443 C N 1.159 120.276 119.300 -0.306 0.000 2.393 443 C HA -0.188 4.275 4.460 0.004 0.000 0.276 443 C C 2.644 177.542 174.990 -0.154 0.000 1.215 443 C CA 1.149 59.987 59.018 -0.301 0.000 1.743 443 C CB -1.449 25.985 27.740 -0.511 0.000 2.044 443 C HN 0.562 nan 8.230 nan 0.000 0.464 444 N N -0.264 118.329 118.700 -0.177 0.000 2.166 444 N HA -0.148 4.595 4.740 0.004 0.000 0.186 444 N C 1.420 176.853 175.510 -0.128 0.000 1.019 444 N CA 1.564 54.507 53.050 -0.178 0.000 0.856 444 N CB -0.887 37.425 38.487 -0.292 0.000 0.993 444 N HN 0.785 nan 8.380 nan 0.000 0.426 445 H N 0.280 119.226 119.070 -0.207 0.000 2.321 445 H HA -0.007 4.551 4.556 0.004 0.000 0.300 445 H C 1.819 177.189 175.328 0.070 0.000 1.087 445 H CA 1.508 57.511 56.048 -0.075 0.000 1.319 445 H CB 0.091 29.851 29.762 -0.003 0.000 1.379 445 H HN -0.092 nan 8.280 nan 0.000 0.501 446 V N 0.965 121.040 119.914 0.267 0.000 2.332 446 V HA -0.254 3.869 4.120 0.004 0.000 0.248 446 V C 2.501 178.680 176.094 0.142 0.000 1.055 446 V CA 2.256 64.668 62.300 0.188 0.000 1.038 446 V CB -0.520 31.334 31.823 0.051 0.000 0.651 446 V HN 0.414 nan 8.190 nan 0.000 0.450 447 K N -0.947 119.507 120.400 0.089 0.000 2.025 447 K HA -0.224 4.099 4.320 0.004 0.000 0.207 447 K C 2.269 178.928 176.600 0.098 0.000 1.049 447 K CA 1.868 58.194 56.287 0.065 0.000 0.933 447 K CB -0.365 32.150 32.500 0.024 0.000 0.714 447 K HN 0.524 nan 8.250 nan 0.000 0.438 448 Y N 0.698 121.010 120.300 0.020 0.000 2.128 448 Y HA -0.255 4.297 4.550 0.004 0.000 0.284 448 Y C 1.947 177.902 175.900 0.092 0.000 1.154 448 Y CA 1.911 60.048 58.100 0.062 0.000 1.149 448 Y CB -0.330 38.194 38.460 0.107 0.000 0.976 448 Y HN 0.161 nan 8.280 nan 0.000 0.505 449 A N -0.852 122.124 122.820 0.261 0.000 1.930 449 A HA -0.132 4.190 4.320 0.004 0.000 0.217 449 A C 2.184 179.831 177.584 0.105 0.000 1.175 449 A CA 2.053 54.209 52.037 0.199 0.000 0.627 449 A CB -1.212 17.958 19.000 0.283 0.000 0.815 449 A HN 0.518 nan 8.150 nan 0.000 0.443 450 T N -0.239 114.373 114.554 0.097 0.000 2.737 450 T HA -0.097 4.256 4.350 0.004 0.000 0.265 450 T C 1.086 175.794 174.700 0.014 0.000 1.038 450 T CA 1.275 63.420 62.100 0.076 0.000 1.144 450 T CB -0.383 68.530 68.868 0.075 0.000 0.866 450 T HN 0.631 nan 8.240 nan 0.000 0.434 451 N N 1.184 119.862 118.700 -0.037 0.000 2.727 451 N HA -0.223 4.520 4.740 0.004 0.000 0.249 451 N C -0.371 175.111 175.510 -0.047 0.000 1.048 451 N CA 0.698 53.698 53.050 -0.083 0.000 0.714 451 N CB -1.558 36.839 38.487 -0.150 0.000 0.959 451 N HN 0.582 nan 8.380 nan 0.000 0.544 452 K N -2.470 117.916 120.400 -0.023 0.000 3.016 452 K HA -0.236 4.087 4.320 0.004 0.000 0.262 452 K C 1.050 177.635 176.600 -0.024 0.000 1.043 452 K CA 1.028 57.303 56.287 -0.020 0.000 0.761 452 K CB -1.810 30.675 32.500 -0.025 0.000 1.230 452 K HN 0.965 nan 8.250 nan 0.000 0.485 453 G N 0.570 109.364 108.800 -0.011 0.000 2.238 453 G HA2 -0.321 3.642 3.960 0.004 0.000 0.217 453 G HA3 -0.321 3.642 3.960 0.004 0.000 0.217 453 G C -0.097 174.791 174.900 -0.019 0.000 0.996 453 G CA 0.127 45.220 45.100 -0.011 0.000 0.632 453 G HN 0.484 nan 8.290 nan 0.000 0.503 454 N N 1.212 119.888 118.700 -0.040 0.000 2.968 454 N HA 0.403 5.146 4.740 0.004 0.000 0.271 454 N C 0.163 175.644 175.510 -0.048 0.000 1.174 454 N CA -0.640 52.368 53.050 -0.069 0.000 1.096 454 N CB -0.128 38.314 38.487 -0.075 0.000 1.403 454 N HN 0.159 nan 8.380 nan 0.000 0.522 455 L N 2.446 123.668 121.223 -0.002 0.000 2.525 455 L HA 0.075 4.417 4.340 0.004 0.000 0.278 455 L C 0.643 177.647 176.870 0.224 0.000 1.218 455 L CA 0.988 55.914 54.840 0.142 0.000 0.878 455 L CB 0.333 42.579 42.059 0.312 0.000 1.127 455 L HN 0.369 nan 8.230 nan 0.000 0.492 456 R N 1.611 122.248 120.500 0.229 0.000 2.561 456 R HA 0.451 4.794 4.340 0.004 0.000 0.297 456 R C -0.585 175.894 176.300 0.299 0.000 0.969 456 R CA -0.708 55.546 56.100 0.257 0.000 0.879 456 R CB 1.730 32.043 30.300 0.021 0.000 1.178 456 R HN 0.571 nan 8.270 nan 0.000 0.445 457 S N 1.426 117.301 115.700 0.293 0.000 2.549 457 S HA 0.465 4.937 4.470 0.004 0.000 0.283 457 S C -0.282 174.378 174.600 0.099 0.000 1.320 457 S CA -0.223 58.049 58.200 0.120 0.000 1.058 457 S CB 1.212 64.461 63.200 0.082 0.000 0.882 457 S HN 0.693 nan 8.310 nan 0.000 0.498 458 A N 2.671 125.498 122.820 0.012 0.000 2.606 458 A HA 0.830 5.152 4.320 0.004 0.000 0.293 458 A C -1.261 176.325 177.584 0.002 0.000 1.082 458 A CA -0.665 51.310 52.037 -0.102 0.000 0.685 458 A CB 1.182 20.044 19.000 -0.228 0.000 1.284 458 A HN 0.796 nan 8.150 nan 0.000 0.408 459 I N 0.289 120.857 120.570 -0.003 0.000 2.686 459 I HA 0.670 4.843 4.170 0.004 0.000 0.295 459 I C -1.137 175.087 176.117 0.178 0.000 1.114 459 I CA -0.171 61.250 61.300 0.202 0.000 1.038 459 I CB 2.465 40.543 38.000 0.130 0.000 1.238 459 I HN 0.607 nan 8.210 nan 0.000 0.420 460 T N 7.703 122.398 114.554 0.235 0.000 2.809 460 T HA 0.571 4.924 4.350 0.004 0.000 0.284 460 T C -0.457 174.061 174.700 -0.304 0.000 0.992 460 T CA -0.226 61.864 62.100 -0.017 0.000 0.957 460 T CB 0.975 69.856 68.868 0.023 0.000 0.942 460 T HN 0.300 nan 8.240 nan 0.000 0.439 461 I N 4.077 124.364 120.570 -0.473 0.000 2.390 461 I HA 0.400 4.573 4.170 0.004 0.000 0.283 461 I C -0.486 175.282 176.117 -0.583 0.000 1.016 461 I CA -0.690 60.346 61.300 -0.440 0.000 1.151 461 I CB 0.667 38.385 38.000 -0.469 0.000 1.293 461 I HN 0.469 nan 8.210 nan 0.000 0.458 462 F N 6.627 126.489 119.950 -0.146 0.000 2.375 462 F HA 0.397 4.927 4.527 0.004 0.000 0.313 462 F C -1.795 173.868 175.800 -0.227 0.000 1.176 462 F CA -2.226 55.611 58.000 -0.272 0.000 1.142 462 F CB -0.255 38.611 39.000 -0.224 0.000 1.275 462 F HN 0.226 nan 8.300 nan 0.000 0.544 463 P HA -0.040 nan 4.420 nan 0.000 0.264 463 P C -0.901 176.359 177.300 -0.067 0.000 1.179 463 P CA -0.086 62.866 63.100 -0.246 0.000 0.763 463 P CB 0.216 31.598 31.700 -0.529 0.000 0.806 464 Q N 2.957 122.683 119.800 -0.123 0.000 2.454 464 Q HA 0.101 4.443 4.340 0.004 0.000 0.247 464 Q C 0.151 176.045 176.000 -0.177 0.000 1.028 464 Q CA -0.491 55.051 55.803 -0.435 0.000 0.910 464 Q CB 0.613 28.823 28.738 -0.881 0.000 1.276 464 Q HN 0.313 nan 8.270 nan 0.000 0.489 465 R N 0.455 120.847 120.500 -0.181 0.000 2.640 465 R HA -0.027 4.315 4.340 0.004 0.000 0.270 465 R C 0.261 176.516 176.300 -0.074 0.000 1.024 465 R CA 1.207 57.267 56.100 -0.065 0.000 1.085 465 R CB 0.468 30.720 30.300 -0.080 0.000 0.963 465 R HN 0.969 nan 8.270 nan 0.000 0.426 466 T N -0.649 113.904 114.554 -0.002 0.000 3.479 466 T HA 0.011 4.363 4.350 0.004 0.000 0.197 466 T C 0.889 175.592 174.700 0.005 0.000 0.912 466 T CA 0.201 62.291 62.100 -0.016 0.000 1.281 466 T CB -0.319 68.535 68.868 -0.023 0.000 1.588 466 T HN 0.700 nan 8.240 nan 0.000 0.389 467 D N 0.999 121.427 120.400 0.046 0.000 2.339 467 D HA 0.280 4.922 4.640 0.004 0.000 0.217 467 D C 1.644 177.985 176.300 0.068 0.000 1.050 467 D CA 0.698 54.734 54.000 0.060 0.000 0.856 467 D CB -0.503 40.346 40.800 0.081 0.000 0.922 467 D HN 0.962 nan 8.370 nan 0.000 0.518 468 G N 0.847 109.691 108.800 0.073 0.000 2.179 468 G HA2 -0.378 3.584 3.960 0.004 0.000 0.260 468 G HA3 -0.378 3.584 3.960 0.004 0.000 0.260 468 G C 1.033 175.958 174.900 0.042 0.000 0.977 468 G CA 0.506 45.633 45.100 0.045 0.000 0.641 468 G HN 0.471 nan 8.290 nan 0.000 0.533 469 K N -0.593 119.860 120.400 0.088 0.000 2.367 469 K HA 0.233 4.555 4.320 0.004 0.000 0.194 469 K C 0.716 177.186 176.600 -0.218 0.000 1.027 469 K CA 0.488 56.754 56.287 -0.035 0.000 1.075 469 K CB 0.250 32.740 32.500 -0.017 0.000 0.845 469 K HN 0.538 nan 8.250 nan 0.000 0.529 470 H N 0.191 119.269 119.070 0.014 0.000 2.549 470 H HA 0.171 4.730 4.556 0.004 0.000 0.253 470 H C -1.114 174.237 175.328 0.038 0.000 1.170 470 H CA -0.816 55.241 56.048 0.014 0.000 0.943 470 H CB 0.193 29.978 29.762 0.039 0.000 1.849 470 H HN -0.007 nan 8.280 nan 0.000 0.603 471 D N 0.459 120.915 120.400 0.092 0.000 2.424 471 D HA 0.005 4.647 4.640 0.004 0.000 0.244 471 D C -0.050 176.298 176.300 0.080 0.000 1.134 471 D CA 0.323 54.400 54.000 0.128 0.000 0.881 471 D CB 0.456 41.298 40.800 0.070 0.000 1.191 471 D HN 0.112 nan 8.370 nan 0.000 0.445 472 F N 2.511 122.489 119.950 0.047 0.000 2.427 472 F HA 0.323 4.852 4.527 0.004 0.000 0.352 472 F C 1.061 176.877 175.800 0.027 0.000 1.100 472 F CA -0.060 57.952 58.000 0.020 0.000 1.191 472 F CB 0.627 39.651 39.000 0.039 0.000 1.128 472 F HN -0.127 nan 8.300 nan 0.000 0.533 473 R N 2.058 122.640 120.500 0.137 0.000 2.651 473 R HA 0.511 4.853 4.340 0.004 0.000 0.278 473 R C -1.627 174.778 176.300 0.176 0.000 1.010 473 R CA -0.990 55.200 56.100 0.149 0.000 0.896 473 R CB 1.974 32.354 30.300 0.134 0.000 1.211 473 R HN 0.332 nan 8.270 nan 0.000 0.456 474 V N 3.019 123.017 119.914 0.139 0.000 2.364 474 V HA 0.129 4.251 4.120 0.004 0.000 0.272 474 V C 0.437 176.669 176.094 0.230 0.000 1.036 474 V CA -0.404 61.984 62.300 0.146 0.000 0.880 474 V CB 1.041 32.896 31.823 0.053 0.000 0.991 474 V HN 0.733 nan 8.190 nan 0.000 0.460 475 W N 2.370 123.689 121.300 0.031 0.000 2.467 475 W HA 0.020 4.682 4.660 0.004 0.000 0.275 475 W C 1.052 177.575 176.519 0.008 0.000 1.239 475 W CA -0.306 57.130 57.345 0.153 0.000 1.266 475 W CB -0.653 29.038 29.460 0.384 0.000 1.112 475 W HN 0.517 nan 8.180 nan 0.000 0.576 476 N N 0.085 118.779 118.700 -0.011 0.000 2.454 476 N HA -0.001 4.742 4.740 0.004 0.000 0.254 476 N C 1.360 176.685 175.510 -0.309 0.000 1.228 476 N CA 0.880 53.618 53.050 -0.519 0.000 0.900 476 N CB 0.828 39.120 38.487 -0.326 0.000 1.089 476 N HN -0.087 nan 8.380 nan 0.000 0.449 477 S N 1.338 116.836 115.700 -0.338 0.000 2.414 477 S HA -0.046 4.426 4.470 0.004 0.000 0.227 477 S C 0.286 174.777 174.600 -0.181 0.000 1.022 477 S CA 0.621 58.714 58.200 -0.178 0.000 0.958 477 S CB 0.023 63.178 63.200 -0.076 0.000 0.797 477 S HN 0.655 nan 8.310 nan 0.000 0.493 478 Q N -0.427 119.248 119.800 -0.208 0.000 2.413 478 Q HA 0.549 4.892 4.340 0.004 0.000 0.276 478 Q C 0.380 176.225 176.000 -0.258 0.000 1.099 478 Q CA -0.576 55.093 55.803 -0.224 0.000 0.814 478 Q CB 1.939 30.581 28.738 -0.160 0.000 1.379 478 Q HN 0.083 nan 8.270 nan 0.000 0.436 479 L N 0.519 121.588 121.223 -0.256 0.000 2.079 479 L HA -0.066 4.277 4.340 0.004 0.000 0.210 479 L C 0.520 177.226 176.870 -0.273 0.000 1.081 479 L CA 1.388 56.093 54.840 -0.225 0.000 0.752 479 L CB -0.143 41.786 42.059 -0.217 0.000 0.896 479 L HN 0.517 nan 8.230 nan 0.000 0.433 480 I N -0.294 120.020 120.570 -0.426 0.000 2.418 480 I HA 0.371 4.544 4.170 0.004 0.000 0.287 480 I C -0.273 175.240 176.117 -1.007 0.000 1.008 480 I CA -0.322 60.571 61.300 -0.679 0.000 1.104 480 I CB 1.525 39.060 38.000 -0.776 0.000 1.264 480 I HN 0.072 nan 8.210 nan 0.000 0.438 481 R N 4.191 124.247 120.500 -0.739 0.000 2.716 481 R HA 0.485 4.827 4.340 0.004 0.000 0.271 481 R C -1.747 174.335 176.300 -0.363 0.000 1.028 481 R CA -1.045 54.720 56.100 -0.559 0.000 0.883 481 R CB 2.387 32.572 30.300 -0.193 0.000 1.250 481 R HN 0.381 nan 8.270 nan 0.000 0.465 482 Y N 0.243 120.595 120.300 0.086 0.000 2.352 482 Y HA 0.497 5.049 4.550 0.004 0.000 0.326 482 Y C 0.814 176.796 175.900 0.138 0.000 1.166 482 Y CA -0.754 57.452 58.100 0.177 0.000 1.182 482 Y CB 1.618 40.291 38.460 0.356 0.000 1.216 482 Y HN 0.648 nan 8.280 nan 0.000 0.474 483 A N 1.611 124.608 122.820 0.295 0.000 2.406 483 A HA 0.551 4.874 4.320 0.004 0.000 0.243 483 A C 0.439 177.952 177.584 -0.118 0.000 1.082 483 A CA 0.368 52.416 52.037 0.018 0.000 0.786 483 A CB -0.252 18.757 19.000 0.015 0.000 1.029 483 A HN 0.889 nan 8.150 nan 0.000 0.495 484 G N -0.594 107.998 108.800 -0.347 0.000 2.617 484 G HA2 0.586 4.548 3.960 0.004 0.000 0.306 484 G HA3 0.586 4.548 3.960 0.004 0.000 0.306 484 G C -1.502 173.141 174.900 -0.428 0.000 1.360 484 G CA -0.316 44.625 45.100 -0.266 0.000 0.983 484 G HN 0.545 nan 8.290 nan 0.000 0.496 485 Y N 0.784 121.101 120.300 0.029 0.000 2.329 485 Y HA 0.441 4.994 4.550 0.004 0.000 0.328 485 Y C 0.325 176.225 175.900 -0.000 0.000 0.992 485 Y CA -1.105 57.008 58.100 0.021 0.000 1.151 485 Y CB 2.484 40.955 38.460 0.018 0.000 1.150 485 Y HN 0.484 nan 8.280 nan 0.000 0.450 486 K N 3.350 123.821 120.400 0.119 0.000 2.339 486 K HA 0.198 4.521 4.320 0.004 0.000 0.286 486 K C -0.336 176.304 176.600 0.067 0.000 1.050 486 K CA -0.185 56.143 56.287 0.068 0.000 0.956 486 K CB 0.536 33.061 32.500 0.041 0.000 0.990 486 K HN 0.501 nan 8.250 nan 0.000 0.475 487 Q N 4.601 124.429 119.800 0.046 0.000 2.221 487 Q HA 0.204 4.546 4.340 0.004 0.000 0.242 487 Q C -1.681 174.328 176.000 0.015 0.000 0.940 487 Q CA -2.065 53.754 55.803 0.026 0.000 0.896 487 Q CB 0.632 29.378 28.738 0.014 0.000 1.226 487 Q HN 0.502 nan 8.270 nan 0.000 0.463 488 P HA -0.143 nan 4.420 nan 0.000 0.220 488 P C 0.484 177.785 177.300 0.002 0.000 1.148 488 P CA 1.216 64.317 63.100 0.003 0.000 0.803 488 P CB 0.159 31.857 31.700 -0.003 0.000 0.782 489 D N -1.113 119.288 120.400 0.001 0.000 2.378 489 D HA 0.021 4.663 4.640 0.004 0.000 0.227 489 D C 1.502 177.804 176.300 0.004 0.000 1.012 489 D CA 0.930 54.931 54.000 0.001 0.000 0.905 489 D CB -0.861 39.937 40.800 -0.002 0.000 0.895 489 D HN 0.277 nan 8.370 nan 0.000 0.532 490 G N -0.211 108.594 108.800 0.008 0.000 2.234 490 G HA2 -0.289 3.674 3.960 0.004 0.000 0.235 490 G HA3 -0.289 3.674 3.960 0.004 0.000 0.235 490 G C 0.509 175.416 174.900 0.012 0.000 0.997 490 G CA 0.405 45.511 45.100 0.011 0.000 0.623 490 G HN 0.858 nan 8.290 nan 0.000 0.514 491 S N -0.177 115.529 115.700 0.010 0.000 2.608 491 S HA 0.669 5.141 4.470 0.004 0.000 0.261 491 S C 0.043 174.651 174.600 0.014 0.000 1.314 491 S CA 0.829 59.035 58.200 0.009 0.000 0.992 491 S CB 1.754 64.958 63.200 0.006 0.000 0.935 491 S HN 0.726 nan 8.310 nan 0.000 0.564 492 T N 1.473 116.032 114.554 0.008 0.000 2.861 492 T HA 0.514 4.866 4.350 0.004 0.000 0.287 492 T C -0.938 173.768 174.700 0.010 0.000 1.003 492 T CA -0.547 61.561 62.100 0.013 0.000 0.977 492 T CB 1.224 70.084 68.868 -0.014 0.000 0.996 492 T HN 0.606 nan 8.240 nan 0.000 0.448 493 L N 3.400 124.663 121.223 0.066 0.000 2.289 493 L HA 0.725 5.067 4.340 0.004 0.000 0.285 493 L C 0.734 177.663 176.870 0.099 0.000 1.049 493 L CA 1.175 56.062 54.840 0.078 0.000 0.804 493 L CB -0.009 42.116 42.059 0.110 0.000 1.195 493 L HN 1.004 nan 8.230 nan 0.000 0.428 494 G N 3.910 112.693 108.800 -0.029 0.000 2.542 494 G HA2 -0.242 3.720 3.960 0.004 0.000 0.235 494 G HA3 -0.242 3.720 3.960 0.004 0.000 0.235 494 G C -0.693 173.924 174.900 -0.472 0.000 1.286 494 G CA -0.025 45.014 45.100 -0.101 0.000 0.904 494 G HN 0.828 nan 8.290 nan 0.000 0.577 495 D N 1.575 121.802 120.400 -0.289 0.000 2.339 495 D HA 0.505 5.147 4.640 0.004 0.000 0.241 495 D C -0.863 175.360 176.300 -0.129 0.000 1.183 495 D CA -1.850 51.962 54.000 -0.313 0.000 0.859 495 D CB 1.307 42.237 40.800 0.216 0.000 1.067 495 D HN 0.004 nan 8.370 nan 0.000 0.484 496 P HA -0.063 nan 4.420 nan 0.000 0.222 496 P C 0.879 178.190 177.300 0.018 0.000 1.147 496 P CA 0.756 63.827 63.100 -0.048 0.000 0.790 496 P CB 0.236 31.911 31.700 -0.042 0.000 0.780 497 A N -0.385 122.470 122.820 0.059 0.000 2.125 497 A HA -0.133 4.189 4.320 0.004 0.000 0.219 497 A C 1.722 179.375 177.584 0.114 0.000 1.156 497 A CA 1.407 53.506 52.037 0.105 0.000 0.671 497 A CB -0.863 18.227 19.000 0.149 0.000 0.794 497 A HN 0.153 nan 8.150 nan 0.000 0.459 498 N N -0.740 118.017 118.700 0.095 0.000 2.204 498 N HA 0.123 4.866 4.740 0.004 0.000 0.219 498 N C 1.206 176.746 175.510 0.050 0.000 1.151 498 N CA 0.235 53.351 53.050 0.110 0.000 0.867 498 N CB 0.562 39.130 38.487 0.134 0.000 1.043 498 N HN 0.178 nan 8.380 nan 0.000 0.516 499 V N 1.350 121.271 119.914 0.012 0.000 2.231 499 V HA -0.298 3.825 4.120 0.004 0.000 0.248 499 V C 2.603 178.672 176.094 -0.041 0.000 1.054 499 V CA 1.930 64.211 62.300 -0.031 0.000 1.015 499 V CB -0.373 31.445 31.823 -0.008 0.000 0.638 499 V HN 0.385 nan 8.190 nan 0.000 0.444 500 Q N -1.357 118.432 119.800 -0.018 0.000 2.050 500 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 500 Q C 2.193 178.053 176.000 -0.233 0.000 0.980 500 Q CA 2.262 58.006 55.803 -0.098 0.000 0.840 500 Q CB -0.210 28.500 28.738 -0.048 0.000 0.898 500 Q HN 0.648 nan 8.270 nan 0.000 0.424 501 F N 0.979 120.733 119.950 -0.328 0.000 2.102 501 F HA -0.207 4.322 4.527 0.004 0.000 0.298 501 F C 2.189 177.845 175.800 -0.240 0.000 1.105 501 F CA 1.940 59.711 58.000 -0.380 0.000 1.239 501 F CB -0.593 38.284 39.000 -0.204 0.000 0.991 501 F HN 0.004 nan 8.300 nan 0.000 0.474 502 T N -0.036 114.380 114.554 -0.231 0.000 2.699 502 T HA -0.250 4.103 4.350 0.004 0.000 0.268 502 T C 1.766 176.355 174.700 -0.185 0.000 1.036 502 T CA 1.915 63.867 62.100 -0.247 0.000 1.147 502 T CB -0.393 68.352 68.868 -0.204 0.000 0.862 502 T HN 0.382 nan 8.240 nan 0.000 0.446 503 E N 0.248 120.349 120.200 -0.165 0.000 2.077 503 E HA -0.061 4.291 4.350 0.004 0.000 0.193 503 E C 2.150 178.650 176.600 -0.167 0.000 0.989 503 E CA 0.845 57.176 56.400 -0.116 0.000 0.800 503 E CB -0.224 29.415 29.700 -0.101 0.000 0.746 503 E HN 0.484 nan 8.360 nan 0.000 0.452 504 I N 0.377 120.775 120.570 -0.287 0.000 2.142 504 I HA -0.353 3.820 4.170 0.004 0.000 0.240 504 I C 2.442 178.391 176.117 -0.280 0.000 1.078 504 I CA 0.707 61.843 61.300 -0.273 0.000 1.343 504 I CB -0.362 37.442 38.000 -0.326 0.000 1.046 504 I HN 0.285 nan 8.210 nan 0.000 0.405 505 C N 1.000 120.018 119.300 -0.470 0.000 2.363 505 C HA -0.239 4.223 4.460 0.004 0.000 0.274 505 C C 2.736 177.697 174.990 -0.048 0.000 1.183 505 C CA 1.040 59.836 59.018 -0.370 0.000 1.771 505 C CB -1.035 26.353 27.740 -0.586 0.000 2.059 505 C HN 0.440 nan 8.230 nan 0.000 0.455 506 I N 0.450 121.052 120.570 0.053 0.000 2.208 506 I HA -0.297 3.876 4.170 0.004 0.000 0.245 506 I C 2.764 178.886 176.117 0.009 0.000 1.097 506 I CA 2.079 63.447 61.300 0.114 0.000 1.363 506 I CB -0.650 37.415 38.000 0.108 0.000 1.051 506 I HN 0.519 nan 8.210 nan 0.000 0.413 507 Q N 0.498 120.268 119.800 -0.050 0.000 2.170 507 Q HA -0.236 4.106 4.340 0.004 0.000 0.203 507 Q C 1.940 177.887 176.000 -0.089 0.000 0.976 507 Q CA 1.196 56.951 55.803 -0.080 0.000 0.858 507 Q CB 0.054 28.725 28.738 -0.112 0.000 0.907 507 Q HN 0.442 nan 8.270 nan 0.000 0.433 508 Q N -0.862 118.883 119.800 -0.092 0.000 2.472 508 Q HA 0.074 4.416 4.340 0.004 0.000 0.208 508 Q C 1.067 177.024 176.000 -0.071 0.000 0.958 508 Q CA 1.081 56.825 55.803 -0.098 0.000 0.932 508 Q CB 0.927 29.587 28.738 -0.131 0.000 1.007 508 Q HN 0.648 nan 8.270 nan 0.000 0.508 509 G N -0.608 108.175 108.800 -0.029 0.000 2.229 509 G HA2 -0.203 3.759 3.960 0.004 0.000 0.189 509 G HA3 -0.203 3.759 3.960 0.004 0.000 0.189 509 G C -0.450 174.480 174.900 0.049 0.000 1.000 509 G CA -0.316 44.775 45.100 -0.015 0.000 0.663 509 G HN 0.270 nan 8.290 nan 0.000 0.493 510 W N 4.372 125.599 121.300 -0.123 0.000 2.385 510 W HA 0.513 5.175 4.660 0.004 0.000 0.336 510 W C 0.210 176.695 176.519 -0.057 0.000 1.351 510 W CA -0.294 56.993 57.345 -0.096 0.000 1.295 510 W CB 0.621 30.019 29.460 -0.104 0.000 1.239 510 W HN -0.051 nan 8.180 nan 0.000 0.565 511 K N 6.534 126.666 120.400 -0.446 0.000 2.284 511 K HA 0.421 4.743 4.320 0.004 0.000 0.287 511 K C -0.132 175.841 176.600 -1.046 0.000 1.081 511 K CA -0.262 55.701 56.287 -0.539 0.000 0.910 511 K CB 0.508 32.818 32.500 -0.316 0.000 1.088 511 K HN 0.473 nan 8.250 nan 0.000 0.478 512 A N 5.156 127.444 122.820 -0.887 0.000 2.309 512 A HA 0.371 4.693 4.320 0.004 0.000 0.290 512 A C -1.398 175.864 177.584 -0.537 0.000 1.206 512 A CA -1.183 50.246 52.037 -1.014 0.000 0.850 512 A CB 0.321 19.086 19.000 -0.392 0.000 1.118 512 A HN 0.370 nan 8.150 nan 0.000 0.523 513 P HA -0.091 nan 4.420 nan 0.000 0.222 513 P C -0.107 177.053 177.300 -0.233 0.000 1.147 513 P CA 0.345 63.324 63.100 -0.202 0.000 0.790 513 P CB 0.024 31.699 31.700 -0.042 0.000 0.780 514 R N -1.262 119.009 120.500 -0.381 0.000 3.209 514 R HA -0.095 4.247 4.340 0.004 0.000 0.252 514 R C 0.578 176.665 176.300 -0.354 0.000 0.958 514 R CA 0.393 56.015 56.100 -0.797 0.000 0.651 514 R CB -2.609 27.271 30.300 -0.700 0.000 1.142 514 R HN 0.364 nan 8.270 nan 0.000 0.441 515 G N -0.500 108.259 108.800 -0.068 0.000 2.932 515 G HA2 0.447 4.409 3.960 0.004 0.000 0.283 515 G HA3 0.447 4.409 3.960 0.004 0.000 0.283 515 G C 0.272 175.238 174.900 0.110 0.000 1.336 515 G CA -0.611 44.509 45.100 0.033 0.000 1.056 515 G HN 0.213 nan 8.290 nan 0.000 0.522 516 R N -1.478 119.019 120.500 -0.004 0.000 2.193 516 R HA 0.188 4.530 4.340 0.004 0.000 0.213 516 R C -0.104 175.887 176.300 -0.515 0.000 1.055 516 R CA 0.886 56.846 56.100 -0.233 0.000 0.995 516 R CB -0.116 29.956 30.300 -0.381 0.000 0.893 516 R HN 0.342 nan 8.270 nan 0.000 0.459 517 F N 1.010 120.989 119.950 0.048 0.000 2.593 517 F HA 0.292 4.822 4.527 0.004 0.000 0.336 517 F C -1.079 174.790 175.800 0.116 0.000 1.491 517 F CA -1.185 56.644 58.000 -0.284 0.000 1.114 517 F CB 0.894 39.497 39.000 -0.661 0.000 1.468 517 F HN -0.190 nan 8.300 nan 0.000 0.579 518 D N 1.714 122.400 120.400 0.477 0.000 2.295 518 D HA 0.208 4.850 4.640 0.004 0.000 0.248 518 D C 0.158 176.817 176.300 0.598 0.000 1.154 518 D CA 0.005 54.325 54.000 0.532 0.000 0.857 518 D CB 2.353 43.505 40.800 0.588 0.000 1.117 518 D HN -0.032 nan 8.370 nan 0.000 0.468 519 V N 3.739 123.941 119.914 0.479 0.000 2.529 519 V HA 0.002 4.124 4.120 0.004 0.000 0.292 519 V C 1.027 177.200 176.094 0.132 0.000 1.028 519 V CA -0.324 62.113 62.300 0.228 0.000 1.074 519 V CB 0.156 32.056 31.823 0.128 0.000 0.958 519 V HN 0.350 nan 8.190 nan 0.000 0.481 520 L N 8.389 129.586 121.223 -0.043 0.000 2.467 520 L HA 0.268 4.611 4.340 0.004 0.000 0.270 520 L C -1.607 175.093 176.870 -0.282 0.000 1.205 520 L CA -1.187 53.481 54.840 -0.287 0.000 0.828 520 L CB 0.490 42.477 42.059 -0.121 0.000 1.101 520 L HN 0.491 nan 8.230 nan 0.000 0.479 521 P HA 0.187 nan 4.420 nan 0.000 0.276 521 P C -0.951 176.283 177.300 -0.110 0.000 1.252 521 P CA -0.508 62.401 63.100 -0.318 0.000 0.802 521 P CB 0.923 32.278 31.700 -0.575 0.000 1.035 522 L N 1.121 122.356 121.223 0.021 0.000 2.350 522 L HA 0.322 4.665 4.340 0.004 0.000 0.275 522 L C 0.346 177.287 176.870 0.119 0.000 1.099 522 L CA -0.722 54.192 54.840 0.123 0.000 0.808 522 L CB 0.531 42.718 42.059 0.214 0.000 1.149 522 L HN 0.250 nan 8.230 nan 0.000 0.442 523 L N 4.968 126.290 121.223 0.166 0.000 2.377 523 L HA 0.537 4.880 4.340 0.004 0.000 0.270 523 L C -1.032 175.828 176.870 -0.016 0.000 0.991 523 L CA 0.034 54.898 54.840 0.039 0.000 0.851 523 L CB 1.135 43.258 42.059 0.106 0.000 1.218 523 L HN 0.360 nan 8.230 nan 0.000 0.420 524 L N 4.303 125.481 121.223 -0.075 0.000 2.362 524 L HA 0.613 4.955 4.340 0.004 0.000 0.275 524 L C -0.584 176.174 176.870 -0.188 0.000 0.998 524 L CA -0.592 54.213 54.840 -0.057 0.000 0.820 524 L CB 2.061 44.138 42.059 0.030 0.000 1.270 524 L HN 0.578 nan 8.230 nan 0.000 0.415 525 Q N 2.777 122.467 119.800 -0.183 0.000 2.327 525 Q HA 0.757 5.100 4.340 0.004 0.000 0.270 525 Q C -1.490 174.326 176.000 -0.307 0.000 1.022 525 Q CA -0.570 55.086 55.803 -0.245 0.000 0.773 525 Q CB 2.167 30.842 28.738 -0.104 0.000 1.251 525 Q HN 0.781 nan 8.270 nan 0.000 0.457 526 A N 4.172 126.736 122.820 -0.426 0.000 2.330 526 A HA 0.415 4.737 4.320 0.004 0.000 0.327 526 A C 0.174 177.221 177.584 -0.895 0.000 1.155 526 A CA -0.424 51.057 52.037 -0.926 0.000 0.803 526 A CB 0.802 19.496 19.000 -0.510 0.000 1.208 526 A HN 1.090 nan 8.150 nan 0.000 0.477 527 N N 0.703 118.550 118.700 -1.421 0.000 2.725 527 N HA -0.244 4.499 4.740 0.004 0.000 0.249 527 N C 0.981 176.358 175.510 -0.222 0.000 1.103 527 N CA 1.645 54.394 53.050 -0.502 0.000 0.707 527 N CB -0.692 37.677 38.487 -0.197 0.000 1.043 527 N HN 2.191 nan 8.380 nan 0.000 0.553 528 G N -1.159 107.496 108.800 -0.243 0.000 2.184 528 G HA2 -0.318 3.645 3.960 0.004 0.000 0.264 528 G HA3 -0.318 3.645 3.960 0.004 0.000 0.264 528 G C 0.170 175.018 174.900 -0.086 0.000 0.975 528 G CA 0.501 45.514 45.100 -0.145 0.000 0.642 528 G HN 0.556 nan 8.290 nan 0.000 0.536 529 N N 1.308 119.921 118.700 -0.145 0.000 2.444 529 N HA 0.280 5.022 4.740 0.004 0.000 0.255 529 N C 0.019 175.440 175.510 -0.148 0.000 1.255 529 N CA -0.257 52.731 53.050 -0.102 0.000 0.933 529 N CB 0.357 38.776 38.487 -0.114 0.000 1.143 529 N HN 0.184 nan 8.380 nan 0.000 0.453 530 D N 1.458 121.794 120.400 -0.107 0.000 2.506 530 D HA 0.058 4.700 4.640 0.004 0.000 0.234 530 D C -1.812 174.244 176.300 -0.407 0.000 1.143 530 D CA -0.272 53.555 54.000 -0.288 0.000 0.871 530 D CB 0.122 40.922 40.800 -0.001 0.000 1.190 530 D HN 0.295 nan 8.370 nan 0.000 0.459 531 P HA 0.172 nan 4.420 nan 0.000 0.274 531 P C -0.705 176.337 177.300 -0.430 0.000 1.237 531 P CA -0.306 62.380 63.100 -0.690 0.000 0.793 531 P CB 1.159 32.005 31.700 -1.423 0.000 0.977 532 E N 0.475 120.478 120.200 -0.327 0.000 2.288 532 E HA 0.469 4.822 4.350 0.004 0.000 0.268 532 E C -0.634 175.667 176.600 -0.499 0.000 0.885 532 E CA -0.988 55.186 56.400 -0.377 0.000 0.767 532 E CB 1.770 31.249 29.700 -0.368 0.000 1.220 532 E HN 0.339 nan 8.360 nan 0.000 0.427 533 L N 2.634 123.468 121.223 -0.650 0.000 2.326 533 L HA 0.438 4.781 4.340 0.004 0.000 0.278 533 L C -0.994 175.246 176.870 -1.050 0.000 1.092 533 L CA -0.173 54.314 54.840 -0.588 0.000 0.810 533 L CB 0.220 42.054 42.059 -0.375 0.000 1.153 533 L HN 0.448 nan 8.230 nan 0.000 0.439 534 F N 1.151 120.908 119.950 -0.322 0.000 2.569 534 F HA 0.333 4.862 4.527 0.004 0.000 0.312 534 F C 0.008 175.626 175.800 -0.304 0.000 1.109 534 F CA -0.663 57.029 58.000 -0.513 0.000 0.919 534 F CB 1.780 40.197 39.000 -0.972 0.000 1.211 534 F HN 0.357 nan 8.300 nan 0.000 0.446 535 Q N 3.788 123.547 119.800 -0.069 0.000 2.274 535 Q HA 0.492 4.834 4.340 0.004 0.000 0.256 535 Q C -0.616 175.528 176.000 0.240 0.000 0.927 535 Q CA -0.522 55.335 55.803 0.089 0.000 0.939 535 Q CB 0.986 29.801 28.738 0.127 0.000 1.201 535 Q HN 0.679 nan 8.270 nan 0.000 0.426 536 I N 6.584 127.324 120.570 0.284 0.000 2.618 536 I HA 0.065 4.238 4.170 0.004 0.000 0.284 536 I C -1.914 174.341 176.117 0.230 0.000 1.146 536 I CA -1.816 59.676 61.300 0.321 0.000 1.425 536 I CB 0.403 38.499 38.000 0.161 0.000 1.383 536 I HN 0.499 nan 8.210 nan 0.000 0.562 537 P HA 0.054 nan 4.420 nan 0.000 0.263 537 P C -2.079 175.288 177.300 0.112 0.000 1.195 537 P CA -0.907 62.286 63.100 0.156 0.000 0.762 537 P CB 0.110 31.886 31.700 0.126 0.000 0.799 538 P HA -0.194 nan 4.420 nan 0.000 0.218 538 P C 1.321 178.666 177.300 0.075 0.000 1.148 538 P CA 1.270 64.428 63.100 0.096 0.000 0.822 538 P CB -0.190 31.570 31.700 0.100 0.000 0.784 539 E N -0.502 119.738 120.200 0.066 0.000 2.338 539 E HA -0.130 4.222 4.350 0.004 0.000 0.197 539 E C 1.368 177.993 176.600 0.042 0.000 1.007 539 E CA 0.977 57.407 56.400 0.050 0.000 0.849 539 E CB -0.882 28.843 29.700 0.043 0.000 0.774 539 E HN 0.213 nan 8.360 nan 0.000 0.506 540 L N 1.007 122.258 121.223 0.046 0.000 2.446 540 L HA 0.077 4.419 4.340 0.004 0.000 0.219 540 L C 0.718 177.613 176.870 0.041 0.000 1.116 540 L CA 0.425 55.287 54.840 0.037 0.000 0.844 540 L CB 0.336 42.411 42.059 0.027 0.000 0.970 540 L HN -0.103 nan 8.230 nan 0.000 0.457 541 V N 1.753 121.696 119.914 0.048 0.000 2.322 541 V HA 0.139 4.261 4.120 0.004 0.000 0.258 541 V C 0.094 176.225 176.094 0.062 0.000 1.074 541 V CA -0.754 61.575 62.300 0.049 0.000 0.909 541 V CB 0.822 32.674 31.823 0.048 0.000 1.090 541 V HN -0.008 nan 8.190 nan 0.000 0.486 542 L N 5.957 127.219 121.223 0.064 0.000 2.410 542 L HA 0.390 4.732 4.340 0.004 0.000 0.273 542 L C 0.210 177.119 176.870 0.065 0.000 1.144 542 L CA 0.720 55.589 54.840 0.049 0.000 0.863 542 L CB 0.290 42.371 42.059 0.037 0.000 1.140 542 L HN 0.653 nan 8.230 nan 0.000 0.463 543 E N 3.258 123.477 120.200 0.031 0.000 2.312 543 E HA 0.591 4.943 4.350 0.004 0.000 0.267 543 E C -1.460 175.098 176.600 -0.069 0.000 0.894 543 E CA -0.955 55.464 56.400 0.032 0.000 0.773 543 E CB 2.481 32.236 29.700 0.092 0.000 1.241 543 E HN 0.354 nan 8.360 nan 0.000 0.432 544 V N 3.084 122.932 119.914 -0.110 0.000 2.407 544 V HA 0.313 4.435 4.120 0.004 0.000 0.291 544 V C -2.413 173.658 176.094 -0.039 0.000 1.018 544 V CA -2.158 60.033 62.300 -0.181 0.000 0.842 544 V CB 1.231 32.742 31.823 -0.521 0.000 0.996 544 V HN 0.543 nan 8.190 nan 0.000 0.426 545 P HA 0.244 nan 4.420 nan 0.000 0.271 545 P C -0.657 176.685 177.300 0.071 0.000 1.220 545 P CA -0.105 63.001 63.100 0.010 0.000 0.768 545 P CB 0.476 32.181 31.700 0.009 0.000 0.848 546 I N 4.652 125.304 120.570 0.136 0.000 2.315 546 I HA 0.324 4.496 4.170 0.004 0.000 0.291 546 I C 1.051 177.347 176.117 0.299 0.000 1.006 546 I CA -0.355 61.087 61.300 0.236 0.000 1.265 546 I CB 0.262 38.474 38.000 0.354 0.000 1.387 546 I HN 0.438 nan 8.210 nan 0.000 0.475 547 R N 5.410 126.041 120.500 0.218 0.000 2.888 547 R HA 0.530 4.872 4.340 0.004 0.000 0.264 547 R C -1.179 175.150 176.300 0.048 0.000 1.045 547 R CA -0.693 55.541 56.100 0.223 0.000 0.962 547 R CB 2.096 32.515 30.300 0.198 0.000 1.210 547 R HN 0.584 nan 8.270 nan 0.000 0.479 548 H N 1.352 120.306 119.070 -0.194 0.000 2.492 548 H HA 0.295 4.854 4.556 0.004 0.000 0.345 548 H C -1.762 173.265 175.328 -0.501 0.000 1.136 548 H CA -2.030 53.738 56.048 -0.467 0.000 1.202 548 H CB 2.537 31.930 29.762 -0.616 0.000 1.524 548 H HN 0.306 nan 8.280 nan 0.000 0.506 549 P HA -0.091 nan 4.420 nan 0.000 0.217 549 P C 0.614 177.581 177.300 -0.556 0.000 1.150 549 P CA 1.320 63.689 63.100 -1.217 0.000 0.832 549 P CB 0.701 31.528 31.700 -1.455 0.000 0.787 550 K N -2.062 118.077 120.400 -0.434 0.000 2.350 550 K HA 0.139 4.461 4.320 0.004 0.000 0.196 550 K C 0.239 176.734 176.600 -0.174 0.000 1.084 550 K CA 0.182 56.286 56.287 -0.305 0.000 0.967 550 K CB 0.202 32.431 32.500 -0.450 0.000 0.950 550 K HN 0.055 nan 8.250 nan 0.000 0.512 551 F N 2.781 122.704 119.950 -0.046 0.000 2.375 551 F HA 0.085 4.614 4.527 0.004 0.000 0.362 551 F C 1.363 176.856 175.800 -0.512 0.000 1.129 551 F CA -1.607 56.075 58.000 -0.529 0.000 1.154 551 F CB 0.513 38.781 39.000 -1.220 0.000 1.205 551 F HN 0.064 nan 8.300 nan 0.000 0.513 552 D N 4.220 124.543 120.400 -0.128 0.000 2.317 552 D HA -0.149 4.494 4.640 0.004 0.000 0.211 552 D C 1.594 177.917 176.300 0.038 0.000 0.966 552 D CA 0.716 54.706 54.000 -0.016 0.000 0.876 552 D CB 0.035 40.873 40.800 0.064 0.000 0.927 552 D HN 0.717 nan 8.370 nan 0.000 0.519 553 W N -0.371 121.035 121.300 0.176 0.000 2.699 553 W HA 0.001 4.663 4.660 0.004 0.000 0.249 553 W C 1.414 178.008 176.519 0.125 0.000 1.280 553 W CA -0.588 56.820 57.345 0.105 0.000 1.345 553 W CB -1.313 28.163 29.460 0.028 0.000 1.128 553 W HN -0.169 nan 8.180 nan 0.000 0.642 554 F N 3.829 123.656 119.950 -0.206 0.000 2.134 554 F HA -0.226 4.304 4.527 0.004 0.000 0.299 554 F C 2.731 178.582 175.800 0.084 0.000 1.097 554 F CA 3.041 60.990 58.000 -0.085 0.000 1.264 554 F CB -0.267 38.578 39.000 -0.259 0.000 1.001 554 F HN -0.151 nan 8.300 nan 0.000 0.479 555 K N -0.474 120.100 120.400 0.291 0.000 2.152 555 K HA -0.206 4.116 4.320 0.004 0.000 0.206 555 K C 1.283 177.965 176.600 0.136 0.000 1.048 555 K CA 1.937 58.350 56.287 0.209 0.000 0.933 555 K CB -0.713 31.884 32.500 0.161 0.000 0.721 555 K HN 0.222 nan 8.250 nan 0.000 0.447 556 D N 1.376 121.861 120.400 0.142 0.000 2.348 556 D HA -0.050 4.592 4.640 0.004 0.000 0.216 556 D C 1.868 178.206 176.300 0.064 0.000 0.970 556 D CA 0.636 54.701 54.000 0.108 0.000 0.889 556 D CB -0.028 40.849 40.800 0.128 0.000 0.912 556 D HN 0.288 nan 8.370 nan 0.000 0.524 557 L N 0.103 121.337 121.223 0.018 0.000 2.353 557 L HA -0.052 4.291 4.340 0.004 0.000 0.220 557 L C 1.682 178.558 176.870 0.009 0.000 1.133 557 L CA 0.832 55.640 54.840 -0.053 0.000 0.798 557 L CB -0.540 41.370 42.059 -0.247 0.000 0.922 557 L HN 0.113 nan 8.230 nan 0.000 0.445 558 G N 0.347 109.176 108.800 0.049 0.000 2.160 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.251 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.251 558 G C 0.143 175.112 174.900 0.115 0.000 1.008 558 G CA -0.104 45.055 45.100 0.098 0.000 0.724 558 G HN 0.250 nan 8.290 nan 0.000 0.514 559 L N -0.190 121.049 121.223 0.026 0.000 2.371 559 L HA 0.653 4.996 4.340 0.004 0.000 0.272 559 L C 0.776 177.529 176.870 -0.195 0.000 1.124 559 L CA -0.202 54.587 54.840 -0.086 0.000 0.816 559 L CB 1.110 43.068 42.059 -0.169 0.000 1.129 559 L HN 0.487 nan 8.230 nan 0.000 0.448 560 K N 1.438 121.510 120.400 -0.548 0.000 2.522 560 K HA 0.578 4.901 4.320 0.004 0.000 0.275 560 K C -1.745 174.858 176.600 0.005 0.000 1.006 560 K CA -1.073 55.053 56.287 -0.269 0.000 0.890 560 K CB 2.459 34.747 32.500 -0.353 0.000 1.475 560 K HN 0.551 nan 8.250 nan 0.000 0.441 561 W N 1.530 122.825 121.300 -0.009 0.000 3.075 561 W HA 0.350 5.013 4.660 0.004 0.000 0.334 561 W C -1.354 175.269 176.519 0.173 0.000 1.243 561 W CA -0.860 56.562 57.345 0.128 0.000 1.170 561 W CB 1.768 31.215 29.460 -0.021 0.000 1.452 561 W HN 0.712 nan 8.180 nan 0.000 0.572 562 Y N 0.185 120.406 120.300 -0.131 0.000 2.307 562 Y HA 0.595 5.148 4.550 0.004 0.000 0.324 562 Y C 0.941 177.057 175.900 0.360 0.000 1.238 562 Y CA -0.123 57.974 58.100 -0.004 0.000 1.280 562 Y CB 0.403 38.713 38.460 -0.250 0.000 1.248 562 Y HN 0.422 nan 8.280 nan 0.000 0.508 563 G N 1.184 110.239 108.800 0.424 0.000 2.603 563 G HA2 0.038 4.000 3.960 0.004 0.000 0.214 563 G HA3 0.038 4.000 3.960 0.004 0.000 0.214 563 G C -0.387 174.872 174.900 0.600 0.000 1.140 563 G CA 0.024 45.435 45.100 0.518 0.000 0.800 563 G HN 0.534 nan 8.290 nan 0.000 0.533 564 L N 2.531 124.059 121.223 0.509 0.000 2.277 564 L HA 0.497 4.839 4.340 0.004 0.000 0.284 564 L C -2.378 174.647 176.870 0.259 0.000 1.028 564 L CA -2.664 52.364 54.840 0.314 0.000 0.835 564 L CB 1.748 43.925 42.059 0.197 0.000 1.215 564 L HN -0.191 nan 8.230 nan 0.000 0.425 565 P HA 0.357 nan 4.420 nan 0.000 0.287 565 P C -1.367 175.836 177.300 -0.163 0.000 1.294 565 P CA -0.339 62.642 63.100 -0.198 0.000 0.776 565 P CB 1.480 32.689 31.700 -0.818 0.000 0.889 566 A N 4.273 126.990 122.820 -0.172 0.000 2.745 566 A HA 0.374 4.697 4.320 0.004 0.000 0.301 566 A C -0.434 176.901 177.584 -0.415 0.000 1.188 566 A CA -0.615 51.256 52.037 -0.278 0.000 0.746 566 A CB 0.617 19.487 19.000 -0.216 0.000 1.207 566 A HN 0.292 nan 8.150 nan 0.000 0.432 567 V N 2.859 122.355 119.914 -0.697 0.000 2.479 567 V HA 0.201 4.324 4.120 0.004 0.000 0.281 567 V C 1.281 176.947 176.094 -0.713 0.000 1.031 567 V CA 1.236 63.083 62.300 -0.756 0.000 1.038 567 V CB 0.956 32.136 31.823 -1.071 0.000 0.981 567 V HN 1.049 nan 8.190 nan 0.000 0.478 568 S N 2.098 117.564 115.700 -0.389 0.000 2.603 568 S HA 0.050 4.522 4.470 0.004 0.000 0.232 568 S C 0.911 175.422 174.600 -0.148 0.000 1.016 568 S CA -0.019 58.033 58.200 -0.247 0.000 0.976 568 S CB -0.102 62.988 63.200 -0.182 0.000 0.921 568 S HN 0.817 nan 8.310 nan 0.000 0.516 569 N N 1.068 119.668 118.700 -0.166 0.000 2.203 569 N HA 0.267 5.010 4.740 0.004 0.000 0.207 569 N C 0.047 175.472 175.510 -0.142 0.000 1.130 569 N CA -0.266 52.689 53.050 -0.159 0.000 0.861 569 N CB -0.276 38.090 38.487 -0.202 0.000 1.005 569 N HN 0.371 nan 8.380 nan 0.000 0.507 570 M N 0.552 120.134 119.600 -0.030 0.000 2.368 570 M HA 0.328 4.810 4.480 0.004 0.000 0.311 570 M C -0.422 175.974 176.300 0.161 0.000 1.168 570 M CA -0.809 54.543 55.300 0.088 0.000 1.044 570 M CB 2.039 34.778 32.600 0.232 0.000 1.506 570 M HN 0.032 nan 8.290 nan 0.000 0.475 571 L N 2.898 124.225 121.223 0.174 0.000 2.296 571 L HA 0.495 4.837 4.340 0.004 0.000 0.286 571 L C -1.364 175.641 176.870 0.224 0.000 1.023 571 L CA -0.965 53.972 54.840 0.161 0.000 0.812 571 L CB 1.166 43.262 42.059 0.062 0.000 1.223 571 L HN 0.573 nan 8.230 nan 0.000 0.421 572 L N 5.278 126.641 121.223 0.233 0.000 2.257 572 L HA 0.416 4.758 4.340 0.004 0.000 0.290 572 L C -0.361 176.550 176.870 0.068 0.000 1.044 572 L CA 0.312 55.193 54.840 0.069 0.000 0.810 572 L CB 1.151 43.254 42.059 0.072 0.000 1.193 572 L HN 0.669 nan 8.230 nan 0.000 0.425 573 E N 6.028 126.195 120.200 -0.055 0.000 2.134 573 E HA 0.436 4.789 4.350 0.004 0.000 0.278 573 E C -1.383 175.152 176.600 -0.107 0.000 0.959 573 E CA -0.479 55.891 56.400 -0.049 0.000 0.783 573 E CB 0.950 30.617 29.700 -0.055 0.000 1.095 573 E HN 0.715 nan 8.360 nan 0.000 0.399 574 I N 3.133 123.640 120.570 -0.105 0.000 2.468 574 I HA 0.272 4.445 4.170 0.004 0.000 0.285 574 I C 0.734 176.599 176.117 -0.421 0.000 1.039 574 I CA -0.650 60.453 61.300 -0.328 0.000 1.074 574 I CB 1.949 39.736 38.000 -0.354 0.000 1.228 574 I HN 0.851 nan 8.210 nan 0.000 0.436 575 G N 4.253 112.779 108.800 -0.457 0.000 2.341 575 G HA2 -0.130 3.833 3.960 0.004 0.000 0.292 575 G HA3 -0.130 3.833 3.960 0.004 0.000 0.292 575 G C 1.021 175.943 174.900 0.036 0.000 1.021 575 G CA 0.808 45.832 45.100 -0.127 0.000 0.905 575 G HN 1.538 nan 8.290 nan 0.000 0.508 576 G N -2.101 106.682 108.800 -0.028 0.000 2.217 576 G HA2 -0.226 3.736 3.960 0.004 0.000 0.246 576 G HA3 -0.226 3.736 3.960 0.004 0.000 0.246 576 G C 0.493 175.344 174.900 -0.082 0.000 0.990 576 G CA 0.464 45.559 45.100 -0.008 0.000 0.627 576 G HN 1.322 nan 8.290 nan 0.000 0.522 577 L N 0.884 122.000 121.223 -0.177 0.000 2.350 577 L HA 0.582 4.924 4.340 0.004 0.000 0.275 577 L C 0.276 176.911 176.870 -0.392 0.000 1.099 577 L CA -0.485 54.140 54.840 -0.358 0.000 0.808 577 L CB 1.062 42.790 42.059 -0.551 0.000 1.149 577 L HN 0.159 nan 8.230 nan 0.000 0.442 578 E N 2.800 122.716 120.200 -0.473 0.000 2.129 578 E HA 0.325 4.678 4.350 0.004 0.000 0.268 578 E C -1.418 174.914 176.600 -0.447 0.000 0.900 578 E CA -0.345 55.863 56.400 -0.321 0.000 0.755 578 E CB 1.320 30.920 29.700 -0.167 0.000 1.117 578 E HN 0.293 nan 8.360 nan 0.000 0.410 579 F N 2.090 122.013 119.950 -0.044 0.000 2.334 579 F HA 0.077 4.607 4.527 0.004 0.000 0.365 579 F C 1.546 177.375 175.800 0.048 0.000 1.124 579 F CA -0.405 57.590 58.000 -0.009 0.000 1.166 579 F CB 0.951 39.930 39.000 -0.034 0.000 1.355 579 F HN 0.421 nan 8.300 nan 0.000 0.532 580 S N 1.278 117.078 115.700 0.167 0.000 2.527 580 S HA 0.312 4.785 4.470 0.004 0.000 0.222 580 S C 0.745 175.449 174.600 0.173 0.000 0.985 580 S CA 0.150 58.429 58.200 0.131 0.000 0.921 580 S CB 0.133 63.381 63.200 0.080 0.000 0.772 580 S HN 0.471 nan 8.310 nan 0.000 0.529 581 A N 1.016 123.996 122.820 0.267 0.000 2.340 581 A HA 0.606 4.928 4.320 0.004 0.000 0.297 581 A C -0.101 177.707 177.584 0.373 0.000 1.195 581 A CA -0.663 51.561 52.037 0.311 0.000 0.769 581 A CB 0.399 19.609 19.000 0.351 0.000 1.163 581 A HN 1.010 nan 8.150 nan 0.000 0.472 582 C N 0.704 120.173 119.300 0.282 0.000 3.235 582 C HA 0.455 4.918 4.460 0.004 0.000 0.198 582 C C -2.843 172.278 174.990 0.218 0.000 1.527 582 C CA -1.802 57.358 59.018 0.237 0.000 1.167 582 C CB -0.407 27.508 27.740 0.290 0.000 1.938 582 C HN 0.558 nan 8.230 nan 0.000 0.593 583 P HA 0.261 nan 4.420 nan 0.000 0.264 583 P C -0.509 176.803 177.300 0.021 0.000 1.193 583 P CA 1.060 64.120 63.100 -0.068 0.000 0.763 583 P CB 0.303 31.924 31.700 -0.130 0.000 0.810 584 F N -0.067 119.812 119.950 -0.119 0.000 2.620 584 F HA 0.813 5.342 4.527 0.004 0.000 0.320 584 F C -0.553 175.175 175.800 -0.120 0.000 1.069 584 F CA -1.209 56.739 58.000 -0.087 0.000 0.953 584 F CB 1.615 40.434 39.000 -0.302 0.000 1.322 584 F HN 0.395 nan 8.300 nan 0.000 0.479 585 S N -0.105 115.686 115.700 0.152 0.000 2.550 585 S HA 0.910 5.382 4.470 0.004 0.000 0.270 585 S C -0.784 173.780 174.600 -0.061 0.000 1.145 585 S CA -0.183 58.032 58.200 0.026 0.000 0.852 585 S CB 1.398 64.697 63.200 0.165 0.000 1.119 585 S HN 1.463 nan 8.310 nan 0.000 0.465 586 G N 0.058 108.771 108.800 -0.145 0.000 3.359 586 G HA2 0.767 4.729 3.960 0.004 0.000 0.187 586 G HA3 0.767 4.729 3.960 0.004 0.000 0.187 586 G C -1.380 173.504 174.900 -0.026 0.000 1.294 586 G CA -0.279 44.650 45.100 -0.285 0.000 0.769 586 G HN 1.175 nan 8.290 nan 0.000 0.733 587 W N -1.775 119.532 121.300 0.013 0.000 3.075 587 W HA 0.788 5.450 4.660 0.004 0.000 0.334 587 W C -1.666 174.850 176.519 -0.005 0.000 1.243 587 W CA -2.218 55.145 57.345 0.030 0.000 1.170 587 W CB 0.452 29.979 29.460 0.112 0.000 1.452 587 W HN 0.435 nan 8.180 nan 0.000 0.572 588 Y N 2.436 122.940 120.300 0.341 0.000 2.309 588 Y HA 0.296 4.848 4.550 0.004 0.000 0.327 588 Y C 0.997 176.970 175.900 0.121 0.000 1.172 588 Y CA -0.687 57.482 58.100 0.115 0.000 1.280 588 Y CB 1.337 39.756 38.460 -0.067 0.000 1.234 588 Y HN 0.382 nan 8.280 nan 0.000 0.512 589 M N 2.521 122.274 119.600 0.255 0.000 2.216 589 M HA 0.255 4.738 4.480 0.004 0.000 0.356 589 M C 1.199 177.509 176.300 0.015 0.000 1.205 589 M CA 0.197 55.580 55.300 0.138 0.000 1.122 589 M CB 1.035 33.694 32.600 0.098 0.000 1.571 589 M HN 0.922 nan 8.290 nan 0.000 0.464 590 G N 1.233 110.000 108.800 -0.056 0.000 2.442 590 G HA2 -0.247 3.716 3.960 0.004 0.000 0.219 590 G HA3 -0.247 3.716 3.960 0.004 0.000 0.219 590 G C 1.175 175.933 174.900 -0.236 0.000 1.141 590 G CA 1.470 46.449 45.100 -0.201 0.000 0.763 590 G HN 0.875 nan 8.290 nan 0.000 0.554 591 T N -0.827 113.633 114.554 -0.157 0.000 2.962 591 T HA -0.010 4.342 4.350 0.004 0.000 0.270 591 T C 1.899 176.453 174.700 -0.244 0.000 1.088 591 T CA 1.484 63.450 62.100 -0.223 0.000 1.127 591 T CB -0.226 68.473 68.868 -0.282 0.000 0.883 591 T HN 0.512 nan 8.240 nan 0.000 0.493 592 E N 1.059 121.137 120.200 -0.204 0.000 2.085 592 E HA -0.072 4.281 4.350 0.004 0.000 0.194 592 E C 2.059 178.407 176.600 -0.420 0.000 0.994 592 E CA 1.512 57.801 56.400 -0.185 0.000 0.801 592 E CB -0.355 29.380 29.700 0.057 0.000 0.743 592 E HN 0.610 nan 8.360 nan 0.000 0.453 593 I N 0.170 120.311 120.570 -0.714 0.000 2.270 593 I HA -0.058 4.115 4.170 0.004 0.000 0.239 593 I C 2.589 178.149 176.117 -0.928 0.000 1.080 593 I CA 1.057 61.645 61.300 -1.187 0.000 1.383 593 I CB -0.499 36.628 38.000 -1.455 0.000 1.097 593 I HN 0.099 nan 8.210 nan 0.000 0.420 594 G N 0.442 108.914 108.800 -0.546 0.000 2.421 594 G HA2 -0.056 3.907 3.960 0.004 0.000 0.217 594 G HA3 -0.056 3.907 3.960 0.004 0.000 0.217 594 G C 1.592 176.428 174.900 -0.106 0.000 1.143 594 G CA 0.666 45.638 45.100 -0.212 0.000 0.784 594 G HN 0.199 nan 8.290 nan 0.000 0.541 595 V N 0.458 120.264 119.914 -0.180 0.000 2.391 595 V HA 0.054 4.176 4.120 0.004 0.000 0.237 595 V C 2.795 178.818 176.094 -0.118 0.000 1.046 595 V CA 0.947 63.169 62.300 -0.129 0.000 1.053 595 V CB -0.354 31.368 31.823 -0.169 0.000 0.704 595 V HN 0.102 nan 8.190 nan 0.000 0.475 596 R N 0.831 121.230 120.500 -0.168 0.000 2.056 596 R HA -0.061 4.281 4.340 0.004 0.000 0.227 596 R C 1.979 178.223 176.300 -0.092 0.000 1.149 596 R CA 1.656 57.681 56.100 -0.125 0.000 0.937 596 R CB -1.208 29.012 30.300 -0.133 0.000 0.835 596 R HN 0.503 nan 8.270 nan 0.000 0.430 597 D N 0.086 120.351 120.400 -0.225 0.000 2.117 597 D HA -0.144 4.498 4.640 0.004 0.000 0.197 597 D C 2.086 178.411 176.300 0.041 0.000 0.987 597 D CA 1.303 55.189 54.000 -0.190 0.000 0.829 597 D CB -0.297 40.052 40.800 -0.753 0.000 0.961 597 D HN 0.381 nan 8.370 nan 0.000 0.460 598 Y N -0.364 119.871 120.300 -0.109 0.000 2.397 598 Y HA -0.006 4.547 4.550 0.004 0.000 0.292 598 Y C 2.285 178.235 175.900 0.084 0.000 1.115 598 Y CA 0.120 58.234 58.100 0.023 0.000 1.208 598 Y CB 0.358 38.802 38.460 -0.028 0.000 1.046 598 Y HN 0.021 nan 8.280 nan 0.000 0.552 599 C N -1.035 118.369 119.300 0.173 0.000 3.230 599 C HA 0.158 4.621 4.460 0.004 0.000 0.300 599 C C 0.193 175.225 174.990 0.069 0.000 1.292 599 C CA -0.729 58.359 59.018 0.116 0.000 1.707 599 C CB -0.607 27.176 27.740 0.072 0.000 2.181 599 C HN 0.233 nan 8.230 nan 0.000 0.655 600 D N 1.769 122.201 120.400 0.054 0.000 2.525 600 D HA -0.024 4.619 4.640 0.004 0.000 0.235 600 D C 0.843 177.178 176.300 0.060 0.000 1.137 600 D CA 0.619 54.640 54.000 0.036 0.000 0.868 600 D CB 0.268 41.085 40.800 0.030 0.000 1.180 600 D HN 0.400 nan 8.370 nan 0.000 0.465 601 N N 0.199 118.923 118.700 0.040 0.000 2.205 601 N HA -0.141 4.601 4.740 0.004 0.000 0.186 601 N C 0.897 176.435 175.510 0.046 0.000 1.015 601 N CA 0.664 53.742 53.050 0.046 0.000 0.862 601 N CB 0.130 38.636 38.487 0.033 0.000 0.986 601 N HN 0.131 nan 8.380 nan 0.000 0.429 602 S N -0.226 115.499 115.700 0.042 0.000 2.605 602 S HA 0.189 4.661 4.470 0.004 0.000 0.217 602 S C 0.674 175.300 174.600 0.044 0.000 0.958 602 S CA 0.079 58.302 58.200 0.038 0.000 0.919 602 S CB 0.254 63.475 63.200 0.035 0.000 0.780 602 S HN 0.204 nan 8.310 nan 0.000 0.507 603 R N -0.455 120.086 120.500 0.068 0.000 3.322 603 R HA 0.363 4.706 4.340 0.004 0.000 0.189 603 R C 0.668 177.018 176.300 0.084 0.000 1.510 603 R CA -0.594 55.564 56.100 0.096 0.000 0.827 603 R CB -0.882 29.530 30.300 0.187 0.000 1.856 603 R HN 0.146 nan 8.270 nan 0.000 0.497 604 Y N 1.561 121.979 120.300 0.196 0.000 2.333 604 Y HA -0.086 4.467 4.550 0.004 0.000 0.290 604 Y C 0.833 176.809 175.900 0.127 0.000 1.144 604 Y CA 1.519 59.733 58.100 0.189 0.000 1.228 604 Y CB -0.197 38.447 38.460 0.307 0.000 0.985 604 Y HN 0.585 nan 8.280 nan 0.000 0.542 605 N N 0.760 119.610 118.700 0.251 0.000 2.727 605 N HA -0.213 4.529 4.740 0.004 0.000 0.251 605 N C 0.359 175.959 175.510 0.150 0.000 1.040 605 N CA 0.371 53.517 53.050 0.159 0.000 0.712 605 N CB -1.077 37.475 38.487 0.107 0.000 0.912 605 N HN 0.619 nan 8.380 nan 0.000 0.545 606 I N -2.771 117.895 120.570 0.160 0.000 3.793 606 I HA 0.063 4.236 4.170 0.004 0.000 0.315 606 I C 1.913 178.101 176.117 0.118 0.000 1.275 606 I CA -0.404 60.959 61.300 0.105 0.000 1.214 606 I CB -0.061 37.956 38.000 0.029 0.000 1.018 606 I HN 0.181 nan 8.210 nan 0.000 0.439 607 L N 1.270 122.586 121.223 0.155 0.000 1.978 607 L HA -0.233 4.109 4.340 0.004 0.000 0.218 607 L C 2.774 179.823 176.870 0.298 0.000 1.075 607 L CA 1.973 56.940 54.840 0.211 0.000 0.767 607 L CB -0.634 41.525 42.059 0.166 0.000 0.890 607 L HN 0.376 nan 8.230 nan 0.000 0.434 608 E N -0.410 119.956 120.200 0.276 0.000 2.038 608 E HA -0.294 4.058 4.350 0.004 0.000 0.195 608 E C 2.098 178.715 176.600 0.028 0.000 1.000 608 E CA 1.469 57.973 56.400 0.174 0.000 0.803 608 E CB -0.177 29.575 29.700 0.087 0.000 0.750 608 E HN 0.468 nan 8.360 nan 0.000 0.448 609 E N 0.605 120.812 120.200 0.013 0.000 2.085 609 E HA -0.184 4.168 4.350 0.004 0.000 0.194 609 E C 2.177 178.722 176.600 -0.091 0.000 0.994 609 E CA 1.115 57.481 56.400 -0.056 0.000 0.801 609 E CB 0.179 29.853 29.700 -0.044 0.000 0.743 609 E HN 0.038 nan 8.360 nan 0.000 0.453 610 V N 0.929 120.837 119.914 -0.011 0.000 2.358 610 V HA -0.230 3.893 4.120 0.004 0.000 0.246 610 V C 2.410 178.504 176.094 -0.000 0.000 1.047 610 V CA 1.691 64.010 62.300 0.032 0.000 1.035 610 V CB -0.649 31.277 31.823 0.172 0.000 0.658 610 V HN 0.388 nan 8.190 nan 0.000 0.452 611 A N -0.456 122.405 122.820 0.068 0.000 1.933 611 A HA -0.231 4.091 4.320 0.004 0.000 0.218 611 A C 2.301 179.797 177.584 -0.147 0.000 1.175 611 A CA 1.883 53.951 52.037 0.051 0.000 0.628 611 A CB -0.417 18.713 19.000 0.217 0.000 0.814 611 A HN 0.518 nan 8.150 nan 0.000 0.444 612 K N -0.239 120.036 120.400 -0.209 0.000 2.032 612 K HA -0.137 4.185 4.320 0.004 0.000 0.209 612 K C 1.915 178.301 176.600 -0.357 0.000 1.048 612 K CA 1.483 57.609 56.287 -0.268 0.000 0.927 612 K CB -0.139 32.218 32.500 -0.238 0.000 0.712 612 K HN 0.252 nan 8.250 nan 0.000 0.441 613 K N 0.352 120.451 120.400 -0.501 0.000 2.209 613 K HA -0.069 4.253 4.320 0.004 0.000 0.204 613 K C 1.814 177.839 176.600 -0.959 0.000 1.048 613 K CA 1.130 56.867 56.287 -0.916 0.000 0.940 613 K CB -0.064 31.552 32.500 -1.473 0.000 0.729 613 K HN 0.269 nan 8.250 nan 0.000 0.451 614 M N 0.406 119.672 119.600 -0.556 0.000 2.618 614 M HA -0.060 4.423 4.480 0.004 0.000 0.240 614 M C -0.243 175.929 176.300 -0.213 0.000 1.123 614 M CA 0.287 55.398 55.300 -0.314 0.000 1.060 614 M CB -0.205 32.327 32.600 -0.115 0.000 1.535 614 M HN 0.043 nan 8.290 nan 0.000 0.507 615 D N 1.321 121.575 120.400 -0.242 0.000 2.708 615 D HA -0.172 4.471 4.640 0.004 0.000 0.236 615 D C -0.790 175.441 176.300 -0.116 0.000 1.146 615 D CA 0.437 54.331 54.000 -0.176 0.000 0.662 615 D CB -0.975 39.736 40.800 -0.149 0.000 1.059 615 D HN 0.319 nan 8.370 nan 0.000 0.428 616 L N -0.036 121.124 121.223 -0.105 0.000 2.453 616 L HA 0.229 4.572 4.340 0.004 0.000 0.261 616 L C 1.103 177.913 176.870 -0.101 0.000 1.179 616 L CA -0.436 54.378 54.840 -0.042 0.000 0.813 616 L CB 0.390 42.485 42.059 0.059 0.000 1.110 616 L HN 0.106 nan 8.230 nan 0.000 0.466 617 D N 2.222 122.596 120.400 -0.043 0.000 2.359 617 D HA 0.086 4.728 4.640 0.004 0.000 0.250 617 D C 0.354 176.556 176.300 -0.163 0.000 1.264 617 D CA 0.254 54.209 54.000 -0.075 0.000 0.911 617 D CB 0.886 41.684 40.800 -0.004 0.000 1.056 617 D HN 0.387 nan 8.370 nan 0.000 0.499 618 M N 2.949 122.322 119.600 -0.377 0.000 2.431 618 M HA 0.132 4.614 4.480 0.004 0.000 0.237 618 M C 1.631 177.707 176.300 -0.374 0.000 1.130 618 M CA -0.093 54.731 55.300 -0.794 0.000 1.002 618 M CB 0.547 32.530 32.600 -1.028 0.000 1.524 618 M HN 0.186 nan 8.290 nan 0.000 0.482 619 R N 1.360 121.770 120.500 -0.150 0.000 2.119 619 R HA 0.012 4.355 4.340 0.004 0.000 0.222 619 R C 0.211 176.537 176.300 0.044 0.000 1.088 619 R CA 0.827 56.897 56.100 -0.050 0.000 0.984 619 R CB 0.049 30.324 30.300 -0.041 0.000 0.884 619 R HN 0.302 nan 8.270 nan 0.000 0.447 620 K N 0.089 120.553 120.400 0.105 0.000 2.378 620 K HA 0.251 4.573 4.320 0.004 0.000 0.252 620 K C 0.421 177.177 176.600 0.260 0.000 0.931 620 K CA -0.392 55.985 56.287 0.150 0.000 0.794 620 K CB 1.946 34.502 32.500 0.093 0.000 1.181 620 K HN -0.149 nan 8.250 nan 0.000 0.425 621 T N -1.598 113.084 114.554 0.213 0.000 2.803 621 T HA -0.230 4.122 4.350 0.004 0.000 0.269 621 T C 1.774 176.516 174.700 0.069 0.000 1.052 621 T CA 1.825 64.002 62.100 0.129 0.000 1.136 621 T CB -0.520 68.368 68.868 0.034 0.000 0.864 621 T HN 0.659 nan 8.240 nan 0.000 0.467 622 S N 1.739 117.487 115.700 0.080 0.000 2.603 622 S HA -0.006 4.466 4.470 0.004 0.000 0.229 622 S C 2.091 176.734 174.600 0.072 0.000 0.972 622 S CA 0.644 58.876 58.200 0.054 0.000 0.935 622 S CB -0.760 62.466 63.200 0.043 0.000 0.769 622 S HN 0.784 nan 8.310 nan 0.000 0.536 623 S N 1.937 117.714 115.700 0.128 0.000 2.515 623 S HA 0.142 4.614 4.470 0.004 0.000 0.231 623 S C 1.029 175.705 174.600 0.127 0.000 0.987 623 S CA 0.361 58.647 58.200 0.144 0.000 0.936 623 S CB -1.022 62.304 63.200 0.210 0.000 0.766 623 S HN 0.653 nan 8.310 nan 0.000 0.528 624 L N 0.689 121.952 121.223 0.067 0.000 3.717 624 L HA -0.168 4.175 4.340 0.004 0.000 0.414 624 L C 1.577 178.447 176.870 0.001 0.000 1.228 624 L CA 0.741 55.565 54.840 -0.027 0.000 0.918 624 L CB -2.555 39.502 42.059 -0.004 0.000 1.865 624 L HN 0.765 nan 8.230 nan 0.000 0.922 625 W N -0.009 121.303 121.300 0.021 0.000 2.374 625 W HA -0.127 4.535 4.660 0.004 0.000 0.288 625 W C 1.687 178.224 176.519 0.031 0.000 1.218 625 W CA 1.211 58.569 57.345 0.022 0.000 1.245 625 W CB -0.608 28.857 29.460 0.008 0.000 1.126 625 W HN 0.283 nan 8.180 nan 0.000 0.545 626 K N 1.085 121.036 120.400 -0.749 0.000 2.062 626 K HA -0.135 4.188 4.320 0.004 0.000 0.205 626 K C 1.525 177.988 176.600 -0.229 0.000 1.051 626 K CA 2.209 58.092 56.287 -0.674 0.000 0.941 626 K CB -0.339 31.608 32.500 -0.923 0.000 0.719 626 K HN 0.033 nan 8.250 nan 0.000 0.440 627 D N 0.825 121.113 120.400 -0.186 0.000 2.117 627 D HA -0.159 4.483 4.640 0.004 0.000 0.197 627 D C 2.010 178.318 176.300 0.014 0.000 0.987 627 D CA 1.113 55.070 54.000 -0.072 0.000 0.829 627 D CB 0.002 40.766 40.800 -0.061 0.000 0.961 627 D HN 0.213 nan 8.370 nan 0.000 0.460 628 Q N 0.336 120.170 119.800 0.056 0.000 1.993 628 Q HA -0.110 4.233 4.340 0.004 0.000 0.202 628 Q C 2.412 178.511 176.000 0.166 0.000 0.984 628 Q CA 1.365 57.242 55.803 0.123 0.000 0.837 628 Q CB -0.274 28.557 28.738 0.154 0.000 0.902 628 Q HN 0.311 nan 8.270 nan 0.000 0.423 629 A N 0.984 123.918 122.820 0.189 0.000 1.948 629 A HA -0.208 4.115 4.320 0.004 0.000 0.220 629 A C 2.064 179.771 177.584 0.204 0.000 1.177 629 A CA 1.304 53.479 52.037 0.230 0.000 0.636 629 A CB -0.663 18.494 19.000 0.261 0.000 0.815 629 A HN 0.340 nan 8.150 nan 0.000 0.449 630 L N -0.014 121.283 121.223 0.124 0.000 1.994 630 L HA -0.130 4.212 4.340 0.004 0.000 0.208 630 L C 2.446 179.383 176.870 0.111 0.000 1.071 630 L CA 2.138 57.035 54.840 0.094 0.000 0.745 630 L CB -0.669 41.400 42.059 0.017 0.000 0.892 630 L HN 0.171 nan 8.230 nan 0.000 0.431 631 V N 0.008 119.986 119.914 0.107 0.000 2.282 631 V HA -0.295 3.828 4.120 0.004 0.000 0.249 631 V C 2.678 178.868 176.094 0.160 0.000 1.057 631 V CA 1.968 64.340 62.300 0.119 0.000 1.032 631 V CB -0.845 31.048 31.823 0.116 0.000 0.645 631 V HN 0.479 nan 8.190 nan 0.000 0.447 632 E N -0.104 120.234 120.200 0.230 0.000 2.077 632 E HA -0.169 4.184 4.350 0.004 0.000 0.193 632 E C 2.129 178.890 176.600 0.268 0.000 0.989 632 E CA 1.371 57.963 56.400 0.321 0.000 0.800 632 E CB -0.358 29.595 29.700 0.422 0.000 0.746 632 E HN 0.610 nan 8.360 nan 0.000 0.452 633 I N 1.562 122.308 120.570 0.293 0.000 2.226 633 I HA -0.246 3.926 4.170 0.004 0.000 0.245 633 I C 2.087 178.306 176.117 0.169 0.000 1.100 633 I CA 0.853 62.351 61.300 0.329 0.000 1.374 633 I CB -0.253 37.981 38.000 0.390 0.000 1.057 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.746 119.515 118.700 0.115 0.000 2.270 634 N HA -0.067 4.676 4.740 0.004 0.000 0.181 634 N C 2.003 177.526 175.510 0.022 0.000 1.016 634 N CA 1.163 54.241 53.050 0.046 0.000 0.870 634 N CB 0.047 38.554 38.487 0.032 0.000 0.979 634 N HN 0.351 nan 8.380 nan 0.000 0.431 635 I N 1.491 122.069 120.570 0.014 0.000 2.179 635 I HA -0.260 3.912 4.170 0.004 0.000 0.242 635 I C 2.477 178.506 176.117 -0.147 0.000 1.088 635 I CA 0.973 62.225 61.300 -0.081 0.000 1.357 635 I CB -0.262 37.653 38.000 -0.143 0.000 1.051 635 I HN 0.062 nan 8.210 nan 0.000 0.409 636 A N 0.194 122.898 122.820 -0.193 0.000 1.902 636 A HA -0.160 4.162 4.320 0.004 0.000 0.217 636 A C 2.417 179.988 177.584 -0.022 0.000 1.181 636 A CA 1.783 53.665 52.037 -0.258 0.000 0.623 636 A CB -0.958 17.616 19.000 -0.710 0.000 0.818 636 A HN 0.253 nan 8.150 nan 0.000 0.443 637 V N -0.031 119.897 119.914 0.023 0.000 2.295 637 V HA -0.252 3.870 4.120 0.004 0.000 0.246 637 V C 2.578 178.705 176.094 0.055 0.000 1.049 637 V CA 2.017 64.355 62.300 0.063 0.000 1.024 637 V CB -0.749 31.035 31.823 -0.064 0.000 0.648 637 V HN 0.566 nan 8.190 nan 0.000 0.447 638 L N -1.324 119.902 121.223 0.006 0.000 2.056 638 L HA -0.201 4.141 4.340 0.004 0.000 0.207 638 L C 2.497 179.421 176.870 0.090 0.000 1.078 638 L CA 1.956 56.810 54.840 0.025 0.000 0.749 638 L CB -0.768 41.297 42.059 0.010 0.000 0.901 638 L HN 0.402 nan 8.230 nan 0.000 0.433 639 Y N 0.431 120.694 120.300 -0.061 0.000 2.224 639 Y HA -0.259 4.293 4.550 0.004 0.000 0.289 639 Y C 2.667 178.556 175.900 -0.018 0.000 1.146 639 Y CA 1.665 59.715 58.100 -0.083 0.000 1.182 639 Y CB -0.205 38.138 38.460 -0.196 0.000 0.983 639 Y HN 0.075 nan 8.280 nan 0.000 0.524 640 S N -0.137 115.549 115.700 -0.023 0.000 2.357 640 S HA -0.107 4.365 4.470 0.004 0.000 0.221 640 S C 1.749 176.322 174.600 -0.046 0.000 1.031 640 S CA 1.177 59.328 58.200 -0.082 0.000 0.982 640 S CB -0.655 62.601 63.200 0.093 0.000 0.853 640 S HN 0.417 nan 8.310 nan 0.000 0.458 641 F N 2.145 122.040 119.950 -0.090 0.000 2.102 641 F HA -0.115 4.415 4.527 0.004 0.000 0.298 641 F C 2.680 178.425 175.800 -0.092 0.000 1.105 641 F CA 1.225 59.192 58.000 -0.055 0.000 1.239 641 F CB -0.696 38.299 39.000 -0.008 0.000 0.991 641 F HN 0.200 nan 8.300 nan 0.000 0.474 642 Q N -0.581 119.257 119.800 0.064 0.000 2.084 642 Q HA -0.168 4.175 4.340 0.004 0.000 0.202 642 Q C 2.297 178.225 176.000 -0.120 0.000 0.978 642 Q CA 1.928 57.714 55.803 -0.029 0.000 0.844 642 Q CB -0.331 28.393 28.738 -0.024 0.000 0.898 642 Q HN 0.278 nan 8.270 nan 0.000 0.426 643 S N 0.888 116.440 115.700 -0.248 0.000 2.423 643 S HA -0.096 4.376 4.470 0.004 0.000 0.231 643 S C 0.816 175.302 174.600 -0.190 0.000 1.014 643 S CA 1.054 59.081 58.200 -0.288 0.000 0.965 643 S CB 0.001 62.883 63.200 -0.530 0.000 0.785 643 S HN 0.313 nan 8.310 nan 0.000 0.495 644 D N 0.725 121.021 120.400 -0.173 0.000 2.339 644 D HA 0.155 4.797 4.640 0.004 0.000 0.217 644 D C 0.059 176.290 176.300 -0.114 0.000 1.050 644 D CA 0.116 54.028 54.000 -0.146 0.000 0.856 644 D CB -0.019 40.672 40.800 -0.183 0.000 0.922 644 D HN 0.252 nan 8.370 nan 0.000 0.518 645 K N -0.389 119.956 120.400 -0.092 0.000 3.125 645 K HA -0.133 4.189 4.320 0.004 0.000 0.268 645 K C -0.807 175.759 176.600 -0.056 0.000 1.078 645 K CA 0.110 56.357 56.287 -0.067 0.000 0.775 645 K CB -1.714 30.747 32.500 -0.065 0.000 1.253 645 K HN 0.037 nan 8.250 nan 0.000 0.486 646 V N 1.357 121.246 119.914 -0.041 0.000 2.398 646 V HA 0.130 4.252 4.120 0.004 0.000 0.286 646 V C 0.829 177.003 176.094 0.133 0.000 1.026 646 V CA -0.618 61.685 62.300 0.006 0.000 0.868 646 V CB 1.833 33.573 31.823 -0.140 0.000 0.982 646 V HN 0.220 nan 8.190 nan 0.000 0.443 647 T N 6.639 121.233 114.554 0.065 0.000 2.905 647 T HA 0.357 4.709 4.350 0.004 0.000 0.299 647 T C -0.236 174.546 174.700 0.136 0.000 1.024 647 T CA 0.937 63.003 62.100 -0.056 0.000 1.151 647 T CB -0.011 68.653 68.868 -0.339 0.000 0.987 647 T HN 0.567 nan 8.240 nan 0.000 0.535 648 I N 2.479 123.072 120.570 0.039 0.000 2.984 648 I HA 0.642 4.814 4.170 0.004 0.000 0.303 648 I C -1.566 174.588 176.117 0.063 0.000 1.381 648 I CA -0.984 60.377 61.300 0.102 0.000 0.988 648 I CB 2.016 40.011 38.000 -0.008 0.000 1.307 648 I HN 0.430 nan 8.210 nan 0.000 0.460 649 V N 4.804 124.809 119.914 0.151 0.000 2.709 649 V HA 0.464 4.586 4.120 0.004 0.000 0.308 649 V C -1.149 175.002 176.094 0.094 0.000 1.062 649 V CA -0.306 62.080 62.300 0.144 0.000 0.901 649 V CB 2.210 34.202 31.823 0.282 0.000 1.003 649 V HN 0.882 nan 8.190 nan 0.000 0.425 650 D N 3.856 124.288 120.400 0.055 0.000 2.358 650 D HA 0.184 4.827 4.640 0.004 0.000 0.244 650 D C 1.228 177.525 176.300 -0.004 0.000 1.163 650 D CA 0.104 54.115 54.000 0.018 0.000 0.945 650 D CB 0.478 41.264 40.800 -0.024 0.000 1.152 650 D HN 0.730 nan 8.370 nan 0.000 0.451 651 H N -0.332 118.676 119.070 -0.104 0.000 2.495 651 H HA -0.100 4.458 4.556 0.004 0.000 0.287 651 H C 0.973 176.206 175.328 -0.159 0.000 1.033 651 H CA 1.093 57.046 56.048 -0.160 0.000 1.307 651 H CB -0.499 29.116 29.762 -0.244 0.000 1.401 651 H HN 0.513 nan 8.280 nan 0.000 0.555 652 H N 0.803 119.689 119.070 -0.308 0.000 2.333 652 H HA -0.069 4.489 4.556 0.004 0.000 0.302 652 H C 2.445 177.757 175.328 -0.027 0.000 1.075 652 H CA 1.469 57.428 56.048 -0.148 0.000 1.348 652 H CB -0.118 29.524 29.762 -0.200 0.000 1.393 652 H HN 0.404 nan 8.280 nan 0.000 0.509 653 S N 0.589 116.346 115.700 0.094 0.000 2.368 653 S HA -0.076 4.396 4.470 0.004 0.000 0.224 653 S C 2.410 177.082 174.600 0.120 0.000 1.029 653 S CA 1.036 59.293 58.200 0.096 0.000 0.988 653 S CB -0.255 62.991 63.200 0.077 0.000 0.838 653 S HN 0.446 nan 8.310 nan 0.000 0.462 654 A N 0.881 123.774 122.820 0.121 0.000 1.930 654 A HA -0.050 4.273 4.320 0.004 0.000 0.217 654 A C 2.458 180.145 177.584 0.172 0.000 1.175 654 A CA 2.262 54.391 52.037 0.153 0.000 0.627 654 A CB -1.491 17.593 19.000 0.140 0.000 0.815 654 A HN 0.789 nan 8.150 nan 0.000 0.443 655 T N -2.031 112.610 114.554 0.145 0.000 2.896 655 T HA -0.101 4.252 4.350 0.004 0.000 0.263 655 T C 1.752 176.585 174.700 0.222 0.000 1.050 655 T CA 1.337 63.545 62.100 0.180 0.000 1.140 655 T CB -0.330 68.614 68.868 0.126 0.000 0.877 655 T HN 0.623 nan 8.240 nan 0.000 0.457 656 E N 1.439 121.742 120.200 0.172 0.000 2.058 656 E HA -0.165 4.188 4.350 0.004 0.000 0.194 656 E C 2.286 178.977 176.600 0.152 0.000 0.997 656 E CA 1.553 58.043 56.400 0.149 0.000 0.801 656 E CB -0.398 29.371 29.700 0.114 0.000 0.746 656 E HN 0.511 nan 8.360 nan 0.000 0.450 657 S N -0.097 115.701 115.700 0.164 0.000 2.382 657 S HA -0.143 4.329 4.470 0.004 0.000 0.228 657 S C 1.481 176.210 174.600 0.215 0.000 1.027 657 S CA 1.097 59.396 58.200 0.166 0.000 0.991 657 S CB -0.457 62.842 63.200 0.164 0.000 0.823 657 S HN 0.412 nan 8.310 nan 0.000 0.469 658 F N 2.329 122.353 119.950 0.124 0.000 2.171 658 F HA -0.087 4.443 4.527 0.004 0.000 0.300 658 F C 1.821 177.720 175.800 0.165 0.000 1.090 658 F CA 0.953 59.047 58.000 0.157 0.000 1.293 658 F CB -0.243 38.833 39.000 0.127 0.000 1.013 658 F HN 0.081 nan 8.300 nan 0.000 0.486 659 I N 0.760 121.407 120.570 0.129 0.000 2.163 659 I HA -0.302 3.871 4.170 0.004 0.000 0.243 659 I C 2.240 178.321 176.117 -0.061 0.000 1.085 659 I CA 1.563 62.870 61.300 0.012 0.000 1.347 659 I CB -1.311 36.753 38.000 0.108 0.000 1.044 659 I HN 0.198 nan 8.210 nan 0.000 0.408 660 K N -0.496 119.908 120.400 0.007 0.000 2.032 660 K HA -0.256 4.067 4.320 0.004 0.000 0.209 660 K C 2.201 178.794 176.600 -0.012 0.000 1.048 660 K CA 1.635 57.926 56.287 0.007 0.000 0.927 660 K CB -0.456 32.071 32.500 0.045 0.000 0.712 660 K HN 0.290 nan 8.250 nan 0.000 0.441 661 H N 0.998 120.002 119.070 -0.110 0.000 2.289 661 H HA -0.139 4.419 4.556 0.004 0.000 0.296 661 H C 2.014 177.217 175.328 -0.208 0.000 1.091 661 H CA 2.261 58.226 56.048 -0.137 0.000 1.274 661 H CB -0.140 29.532 29.762 -0.151 0.000 1.364 661 H HN 0.111 nan 8.280 nan 0.000 0.490 662 M N -0.005 119.286 119.600 -0.515 0.000 2.117 662 M HA -0.166 4.316 4.480 0.004 0.000 0.262 662 M C 1.950 178.161 176.300 -0.149 0.000 1.065 662 M CA 2.099 57.111 55.300 -0.481 0.000 1.114 662 M CB -0.041 32.248 32.600 -0.519 0.000 1.361 662 M HN 0.445 nan 8.290 nan 0.000 0.408 663 E N -0.000 120.122 120.200 -0.129 0.000 2.077 663 E HA -0.230 4.122 4.350 0.004 0.000 0.193 663 E C 1.696 178.284 176.600 -0.020 0.000 0.989 663 E CA 1.413 57.779 56.400 -0.057 0.000 0.800 663 E CB -0.313 29.346 29.700 -0.068 0.000 0.746 663 E HN 0.549 nan 8.360 nan 0.000 0.452 664 N N 1.056 119.718 118.700 -0.063 0.000 2.069 664 N HA -0.206 4.536 4.740 0.004 0.000 0.191 664 N C 1.678 177.154 175.510 -0.057 0.000 1.031 664 N CA 1.336 54.361 53.050 -0.043 0.000 0.852 664 N CB 0.035 38.509 38.487 -0.022 0.000 1.018 664 N HN 0.075 nan 8.380 nan 0.000 0.423 665 E N -0.572 119.529 120.200 -0.164 0.000 2.077 665 E HA -0.185 4.167 4.350 0.004 0.000 0.193 665 E C 1.921 178.453 176.600 -0.114 0.000 0.989 665 E CA 0.924 57.206 56.400 -0.197 0.000 0.800 665 E CB -0.503 28.958 29.700 -0.399 0.000 0.746 665 E HN 0.558 nan 8.360 nan 0.000 0.452 666 Y N 1.089 121.317 120.300 -0.120 0.000 2.165 666 Y HA -0.191 4.362 4.550 0.004 0.000 0.286 666 Y C 2.654 178.530 175.900 -0.040 0.000 1.155 666 Y CA 1.635 59.702 58.100 -0.055 0.000 1.164 666 Y CB -0.162 38.272 38.460 -0.044 0.000 0.978 666 Y HN -0.019 nan 8.280 nan 0.000 0.513 667 R N -0.980 119.578 120.500 0.096 0.000 2.066 667 R HA -0.156 4.187 4.340 0.004 0.000 0.232 667 R C 2.466 178.775 176.300 0.015 0.000 1.131 667 R CA 1.709 57.836 56.100 0.044 0.000 0.955 667 R CB -0.790 29.526 30.300 0.026 0.000 0.851 667 R HN 0.566 nan 8.270 nan 0.000 0.432 668 C N -1.269 118.032 119.300 0.001 0.000 2.507 668 C HA 0.240 4.703 4.460 0.004 0.000 0.280 668 C C 2.310 177.291 174.990 -0.015 0.000 1.345 668 C CA 0.046 59.064 59.018 0.001 0.000 1.736 668 C CB -0.307 27.444 27.740 0.019 0.000 2.060 668 C HN 0.311 nan 8.230 nan 0.000 0.498 669 R N 0.468 120.939 120.500 -0.048 0.000 2.282 669 R HA 0.278 4.620 4.340 0.004 0.000 0.195 669 R C 1.662 177.908 176.300 -0.089 0.000 0.909 669 R CA 0.854 56.912 56.100 -0.071 0.000 1.039 669 R CB 0.188 30.419 30.300 -0.115 0.000 1.015 669 R HN 0.755 nan 8.270 nan 0.000 0.513 670 G N -0.232 108.510 108.800 -0.095 0.000 2.141 670 G HA2 -0.181 3.782 3.960 0.004 0.000 0.242 670 G HA3 -0.181 3.782 3.960 0.004 0.000 0.242 670 G C 0.134 174.879 174.900 -0.260 0.000 0.982 670 G CA 0.061 45.104 45.100 -0.095 0.000 0.662 670 G HN 0.774 nan 8.290 nan 0.000 0.527 671 G N -2.408 106.089 108.800 -0.506 0.000 0.000 671 G HA2 0.533 4.495 3.960 0.004 0.000 0.000 671 G HA3 0.533 4.495 3.960 0.004 0.000 0.000 671 G C -0.864 173.639 174.900 -0.661 0.000 0.000 671 G CA 0.433 44.938 45.100 -0.991 0.000 0.000 671 G HN 1.872 nan 8.290 nan 0.000 0.000 672 C N 2.214 121.208 119.300 -0.509 0.000 3.140 672 C HA 0.622 5.084 4.460 0.004 0.000 0.374 672 C C -2.552 172.362 174.990 -0.127 0.000 1.055 672 C CA -1.069 57.825 59.018 -0.208 0.000 1.315 672 C CB 0.573 28.228 27.740 -0.142 0.000 1.732 672 C HN 0.705 nan 8.230 nan 0.000 0.532 673 P HA 0.417 nan 4.420 nan 0.000 0.268 673 P C -0.590 176.616 177.300 -0.156 0.000 1.204 673 P CA 0.622 63.357 63.100 -0.609 0.000 0.768 673 P CB 1.137 32.259 31.700 -0.964 0.000 0.842 674 A N 2.213 125.004 122.820 -0.047 0.000 2.517 674 A HA 0.418 4.741 4.320 0.004 0.000 0.297 674 A C -1.204 176.434 177.584 0.091 0.000 1.050 674 A CA -0.533 51.570 52.037 0.110 0.000 0.694 674 A CB 1.289 20.490 19.000 0.334 0.000 1.277 674 A HN 0.454 nan 8.150 nan 0.000 0.400 675 D N 1.980 122.420 120.400 0.067 0.000 2.473 675 D HA 0.156 4.798 4.640 0.004 0.000 0.226 675 D C 0.772 177.203 176.300 0.219 0.000 1.089 675 D CA -0.530 53.534 54.000 0.106 0.000 0.883 675 D CB 0.297 41.084 40.800 -0.022 0.000 1.029 675 D HN 0.588 nan 8.370 nan 0.000 0.517 676 W N 3.903 125.241 121.300 0.063 0.000 2.318 676 W HA -0.276 4.387 4.660 0.004 0.000 0.313 676 W C 1.703 178.265 176.519 0.072 0.000 1.221 676 W CA 1.302 58.678 57.345 0.052 0.000 1.266 676 W CB -0.020 29.449 29.460 0.014 0.000 1.150 676 W HN 0.294 nan 8.180 nan 0.000 0.496 677 V N -0.294 119.947 119.914 0.546 0.000 2.453 677 V HA -0.331 3.791 4.120 0.004 0.000 0.252 677 V C 1.557 177.788 176.094 0.227 0.000 1.068 677 V CA 2.200 64.755 62.300 0.425 0.000 1.070 677 V CB -0.927 31.145 31.823 0.415 0.000 0.664 677 V HN 0.334 nan 8.190 nan 0.000 0.461 678 W N -1.635 119.654 121.300 -0.020 0.000 2.640 678 W HA 0.253 4.915 4.660 0.004 0.000 0.271 678 W C 2.202 178.623 176.519 -0.162 0.000 1.218 678 W CA -0.132 57.168 57.345 -0.075 0.000 1.382 678 W CB -0.217 29.214 29.460 -0.048 0.000 1.067 678 W HN 0.057 nan 8.180 nan 0.000 0.590 679 I N 0.147 120.712 120.570 -0.008 0.000 2.252 679 I HA -0.106 4.066 4.170 0.004 0.000 0.245 679 I C 0.683 176.623 176.117 -0.295 0.000 1.102 679 I CA 0.861 62.029 61.300 -0.220 0.000 1.385 679 I CB -1.586 36.209 38.000 -0.342 0.000 1.064 679 I HN -0.410 nan 8.210 nan 0.000 0.414 680 V N 3.887 123.529 119.914 -0.455 0.000 2.540 680 V HA 0.022 4.144 4.120 0.004 0.000 0.297 680 V C -1.880 174.048 176.094 -0.277 0.000 1.024 680 V CA -0.830 61.184 62.300 -0.476 0.000 1.105 680 V CB -0.187 31.095 31.823 -0.901 0.000 0.938 680 V HN 0.130 nan 8.190 nan 0.000 0.482 681 P HA 0.144 nan 4.420 nan 0.000 0.269 681 P C -1.919 175.258 177.300 -0.206 0.000 1.215 681 P CA -1.072 61.910 63.100 -0.196 0.000 0.780 681 P CB 0.123 31.706 31.700 -0.196 0.000 0.898 682 P HA 0.055 nan 4.420 nan 0.000 0.253 682 P C -0.157 177.034 177.300 -0.183 0.000 1.260 682 P CA 0.883 63.871 63.100 -0.186 0.000 0.800 682 P CB -0.018 31.569 31.700 -0.188 0.000 1.162 683 M N -4.718 114.736 119.600 -0.244 0.000 2.550 683 M HA 0.564 5.046 4.480 0.004 0.000 0.292 683 M C -0.209 175.976 176.300 -0.192 0.000 1.221 683 M CA -0.671 54.502 55.300 -0.211 0.000 0.873 683 M CB 1.951 34.408 32.600 -0.238 0.000 1.727 683 M HN -0.370 nan 8.290 nan 0.000 0.459 684 S N 0.513 116.155 115.700 -0.096 0.000 3.533 684 S HA -0.182 4.291 4.470 0.004 0.000 0.347 684 S C 1.145 175.716 174.600 -0.048 0.000 1.101 684 S CA 0.824 59.006 58.200 -0.030 0.000 1.009 684 S CB -1.995 61.259 63.200 0.091 0.000 0.916 684 S HN 1.239 nan 8.310 nan 0.000 0.496 685 G N 2.317 111.064 108.800 -0.089 0.000 2.719 685 G HA2 -0.375 3.587 3.960 0.004 0.000 0.219 685 G HA3 -0.375 3.587 3.960 0.004 0.000 0.219 685 G C 1.437 176.223 174.900 -0.189 0.000 1.234 685 G CA 1.735 46.792 45.100 -0.072 0.000 0.788 685 G HN 1.366 nan 8.290 nan 0.000 0.619 686 S N 0.588 115.935 115.700 -0.589 0.000 2.607 686 S HA 0.100 4.572 4.470 0.004 0.000 0.224 686 S C 2.028 176.578 174.600 -0.083 0.000 0.969 686 S CA 0.844 58.528 58.200 -0.860 0.000 0.927 686 S CB -0.347 61.999 63.200 -1.424 0.000 0.772 686 S HN 0.780 nan 8.310 nan 0.000 0.533 687 I N 0.637 121.211 120.570 0.008 0.000 3.812 687 I HA 0.263 4.435 4.170 0.004 0.000 0.320 687 I C 0.359 176.608 176.117 0.220 0.000 1.276 687 I CA -0.358 61.023 61.300 0.136 0.000 1.164 687 I CB -0.517 37.556 38.000 0.121 0.000 1.009 687 I HN 0.189 nan 8.210 nan 0.000 0.431 688 T N -1.761 112.916 114.554 0.205 0.000 2.895 688 T HA 0.466 4.819 4.350 0.004 0.000 0.283 688 T C -1.642 173.232 174.700 0.289 0.000 1.014 688 T CA -1.949 60.285 62.100 0.223 0.000 1.037 688 T CB 1.718 70.670 68.868 0.140 0.000 1.006 688 T HN -0.110 nan 8.240 nan 0.000 0.468 689 P HA -0.077 nan 4.420 nan 0.000 0.220 689 P C 1.831 179.338 177.300 0.345 0.000 1.148 689 P CA 0.894 64.183 63.100 0.315 0.000 0.803 689 P CB -0.366 31.462 31.700 0.214 0.000 0.782 690 V N -3.702 116.361 119.914 0.248 0.000 2.626 690 V HA -0.195 3.927 4.120 0.004 0.000 0.252 690 V C 2.310 178.482 176.094 0.131 0.000 1.067 690 V CA 1.200 63.606 62.300 0.177 0.000 1.081 690 V CB -2.207 29.646 31.823 0.051 0.000 0.686 690 V HN -0.109 nan 8.190 nan 0.000 0.468 691 F N 1.873 121.810 119.950 -0.023 0.000 2.161 691 F HA -0.174 4.355 4.527 0.003 0.000 0.300 691 F C 2.456 178.385 175.800 0.214 0.000 1.089 691 F CA 2.335 60.319 58.000 -0.026 0.000 1.282 691 F CB -0.241 38.637 39.000 -0.203 0.000 1.010 691 F HN 0.299 nan 8.300 nan 0.000 0.485 692 H N -1.318 118.067 119.070 0.524 0.000 2.539 692 H HA 0.102 4.661 4.556 0.004 0.000 0.269 692 H C 0.335 175.907 175.328 0.408 0.000 0.980 692 H CA 0.124 56.444 56.048 0.454 0.000 1.152 692 H CB -0.071 29.942 29.762 0.420 0.000 1.407 692 H HN 0.226 nan 8.280 nan 0.000 0.564 693 Q N 2.235 122.314 119.800 0.465 0.000 2.322 693 Q HA 0.122 4.464 4.340 0.004 0.000 0.256 693 Q C -0.503 175.736 176.000 0.398 0.000 0.960 693 Q CA -0.274 55.749 55.803 0.366 0.000 0.934 693 Q CB 0.571 29.491 28.738 0.302 0.000 1.200 693 Q HN 0.251 nan 8.270 nan 0.000 0.435 694 E N 3.497 123.879 120.200 0.303 0.000 2.392 694 E HA 0.209 4.561 4.350 0.004 0.000 0.264 694 E C -0.484 176.252 176.600 0.227 0.000 1.024 694 E CA 0.440 56.979 56.400 0.231 0.000 0.903 694 E CB 0.712 30.530 29.700 0.196 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.358 122.098 119.600 0.233 0.000 2.484 695 M HA 0.388 4.870 4.480 0.004 0.000 0.289 695 M C -1.197 175.223 176.300 0.200 0.000 1.206 695 M CA -0.631 54.823 55.300 0.257 0.000 0.892 695 M CB 1.804 34.603 32.600 0.333 0.000 1.712 695 M HN 0.234 nan 8.290 nan 0.000 0.462 696 L N 1.729 123.080 121.223 0.214 0.000 2.322 696 L HA 0.527 4.869 4.340 0.004 0.000 0.281 696 L C -0.520 176.403 176.870 0.088 0.000 1.014 696 L CA -0.437 54.521 54.840 0.195 0.000 0.815 696 L CB 1.698 43.947 42.059 0.316 0.000 1.247 696 L HN 0.709 nan 8.230 nan 0.000 0.421 697 N N 2.861 121.606 118.700 0.076 0.000 2.424 697 N HA 0.528 5.270 4.740 0.004 0.000 0.271 697 N C -1.699 173.845 175.510 0.057 0.000 0.985 697 N CA -0.416 52.612 53.050 -0.037 0.000 0.921 697 N CB 1.224 39.718 38.487 0.011 0.000 1.149 697 N HN 0.479 nan 8.380 nan 0.000 0.492 698 Y N 0.104 120.424 120.300 0.034 0.000 2.638 698 Y HA 0.495 5.047 4.550 0.004 0.000 0.335 698 Y C -1.210 174.699 175.900 0.016 0.000 1.155 698 Y CA -1.354 56.762 58.100 0.028 0.000 1.046 698 Y CB 0.877 39.367 38.460 0.049 0.000 1.303 698 Y HN 0.190 nan 8.280 nan 0.000 0.460 699 R N 2.069 122.698 120.500 0.215 0.000 2.246 699 R HA 0.630 4.972 4.340 0.004 0.000 0.332 699 R C -1.332 175.048 176.300 0.134 0.000 0.974 699 R CA -0.536 55.626 56.100 0.103 0.000 0.837 699 R CB 1.108 31.444 30.300 0.061 0.000 1.145 699 R HN 0.637 nan 8.270 nan 0.000 0.467 700 L N 1.894 123.176 121.223 0.098 0.000 2.334 700 L HA 0.564 4.906 4.340 0.004 0.000 0.272 700 L C 0.566 177.459 176.870 0.039 0.000 1.020 700 L CA -0.826 54.067 54.840 0.088 0.000 0.812 700 L CB 2.031 44.148 42.059 0.096 0.000 1.264 700 L HN 0.627 nan 8.230 nan 0.000 0.439 701 T N -1.123 113.458 114.554 0.045 0.000 2.912 701 T HA 0.602 4.955 4.350 0.004 0.000 0.288 701 T C -2.658 172.086 174.700 0.074 0.000 1.030 701 T CA -2.238 59.879 62.100 0.028 0.000 1.020 701 T CB 1.708 70.591 68.868 0.025 0.000 1.056 701 T HN 0.200 nan 8.240 nan 0.000 0.480 702 P HA 0.306 nan 4.420 nan 0.000 0.269 702 P C -0.606 176.617 177.300 -0.128 0.000 1.217 702 P CA -0.194 62.871 63.100 -0.058 0.000 0.783 702 P CB 0.424 32.072 31.700 -0.085 0.000 0.898 703 S N 0.187 115.765 115.700 -0.204 0.000 2.556 703 S HA 0.641 5.113 4.470 0.004 0.000 0.271 703 S C -1.182 173.228 174.600 -0.316 0.000 1.135 703 S CA -0.847 57.232 58.200 -0.202 0.000 0.858 703 S CB 0.688 63.848 63.200 -0.067 0.000 1.114 703 S HN 0.130 nan 8.310 nan 0.000 0.468 704 F N 1.457 121.390 119.950 -0.028 0.000 2.394 704 F HA 0.585 5.115 4.527 0.004 0.000 0.340 704 F C 0.956 176.763 175.800 0.012 0.000 1.105 704 F CA -0.209 57.785 58.000 -0.010 0.000 1.124 704 F CB 1.185 40.155 39.000 -0.050 0.000 1.145 704 F HN 0.505 nan 8.300 nan 0.000 0.505 705 E N 2.018 122.354 120.200 0.226 0.000 2.343 705 E HA 0.137 4.489 4.350 0.004 0.000 0.270 705 E C -1.563 175.136 176.600 0.166 0.000 0.895 705 E CA -0.996 55.494 56.400 0.149 0.000 0.767 705 E CB 2.603 32.355 29.700 0.087 0.000 1.248 705 E HN 0.550 nan 8.360 nan 0.000 0.440 706 Y N 2.128 122.449 120.300 0.034 0.000 2.397 706 Y HA 0.057 4.610 4.550 0.004 0.000 0.335 706 Y C 0.034 175.931 175.900 -0.006 0.000 1.213 706 Y CA 0.315 58.425 58.100 0.017 0.000 1.391 706 Y CB 0.699 39.163 38.460 0.007 0.000 1.293 706 Y HN 0.325 nan 8.280 nan 0.000 0.557 707 Q N 6.264 125.654 119.800 -0.684 0.000 2.413 707 Q HA 0.565 4.908 4.340 0.004 0.000 0.276 707 Q C -2.920 172.626 176.000 -0.757 0.000 1.099 707 Q CA -2.622 52.889 55.803 -0.487 0.000 0.814 707 Q CB 2.136 30.699 28.738 -0.291 0.000 1.379 707 Q HN 0.385 nan 8.270 nan 0.000 0.436 708 P HA 0.005 nan 4.420 nan 0.000 0.271 708 P C -0.691 176.280 177.300 -0.548 0.000 1.218 708 P CA -0.122 62.767 63.100 -0.352 0.000 0.780 708 P CB 0.443 32.025 31.700 -0.196 0.000 0.901 709 D N 4.003 123.998 120.400 -0.675 0.000 2.583 709 D HA -0.061 4.582 4.640 0.004 0.000 0.232 709 D C -0.985 174.616 176.300 -1.165 0.000 1.128 709 D CA -0.544 52.758 54.000 -1.163 0.000 0.859 709 D CB 0.060 39.778 40.800 -1.802 0.000 1.169 709 D HN 0.308 nan 8.370 nan 0.000 0.481 710 P HA -0.135 nan 4.420 nan 0.000 0.220 710 P C 1.453 178.213 177.300 -0.901 0.000 1.148 710 P CA 1.022 63.507 63.100 -1.026 0.000 0.803 710 P CB -0.134 30.694 31.700 -1.454 0.000 0.782 711 W N 0.761 121.583 121.300 -0.798 0.000 2.421 711 W HA -0.015 4.647 4.660 0.004 0.000 0.270 711 W C 1.420 177.938 176.519 -0.001 0.000 1.233 711 W CA 0.573 57.761 57.345 -0.262 0.000 1.226 711 W CB -2.224 27.263 29.460 0.045 0.000 1.121 711 W HN -0.155 nan 8.180 nan 0.000 0.579 712 N N 0.442 119.005 118.700 -0.229 0.000 2.354 712 N HA -0.093 4.649 4.740 0.004 0.000 0.179 712 N C 1.736 177.219 175.510 -0.046 0.000 1.021 712 N CA 2.386 55.391 53.050 -0.076 0.000 0.887 712 N CB -0.550 37.824 38.487 -0.187 0.000 0.974 712 N HN 0.531 nan 8.380 nan 0.000 0.437 713 T N -3.233 111.250 114.554 -0.118 0.000 3.018 713 T HA 0.022 4.375 4.350 0.004 0.000 0.246 713 T C 0.766 175.450 174.700 -0.025 0.000 1.026 713 T CA -0.155 61.898 62.100 -0.078 0.000 1.081 713 T CB -0.363 68.425 68.868 -0.132 0.000 0.970 713 T HN 0.096 nan 8.240 nan 0.000 0.475 714 H N 1.920 120.913 119.070 -0.129 0.000 3.070 714 H HA 0.350 4.908 4.556 0.004 0.000 0.313 714 H C -0.483 174.781 175.328 -0.108 0.000 0.997 714 H CA -0.177 55.782 56.048 -0.149 0.000 1.438 714 H CB 0.266 29.913 29.762 -0.192 0.000 1.455 714 H HN 0.074 nan 8.280 nan 0.000 0.575 715 V N 7.461 126.964 119.914 -0.685 0.000 2.387 715 V HA -0.030 4.093 4.120 0.004 0.000 0.260 715 V C -0.097 175.527 176.094 -0.783 0.000 1.054 715 V CA -0.350 61.658 62.300 -0.488 0.000 0.967 715 V CB -0.566 31.091 31.823 -0.277 0.000 1.036 715 V HN 0.739 nan 8.190 nan 0.000 0.481 716 W N 5.365 126.484 121.300 -0.302 0.000 2.303 716 W HA 0.260 4.923 4.660 0.004 0.000 0.318 716 W C 1.368 177.847 176.519 -0.065 0.000 1.362 716 W CA -0.323 56.965 57.345 -0.095 0.000 1.234 716 W CB 0.601 30.101 29.460 0.067 0.000 1.248 716 W HN 0.526 nan 8.180 nan 0.000 0.546 717 K N 2.928 123.438 120.400 0.183 0.000 2.276 717 K HA 0.309 4.631 4.320 0.004 0.000 0.198 717 K C 1.069 177.756 176.600 0.145 0.000 1.052 717 K CA 0.618 56.970 56.287 0.108 0.000 0.984 717 K CB 0.155 32.681 32.500 0.043 0.000 0.836 717 K HN 0.730 nan 8.250 nan 0.000 0.490 718 G N 0.000 108.938 108.800 0.229 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.198 45.100 0.163 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925