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 1k2r_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.490 176.300 0.316 0.000 0.893 299 R CA 0.000 56.241 56.100 0.236 0.000 0.921 299 R CB 0.000 30.402 30.300 0.171 0.000 0.687 300 F N 4.433 124.436 119.950 0.089 0.000 2.495 300 F HA 0.350 3.888 4.527 -1.649 0.000 0.365 300 F C 0.463 176.310 175.800 0.079 0.000 1.090 300 F CA 0.027 58.093 58.000 0.110 0.000 1.235 300 F CB 0.621 39.655 39.000 0.055 0.000 1.119 300 F HN 0.201 nan 8.300 nan 0.000 0.562 301 L N 3.899 125.242 121.223 0.199 0.000 2.346 301 L HA 0.503 3.853 4.340 -1.650 0.000 0.274 301 L C -0.347 176.580 176.870 0.095 0.000 1.007 301 L CA -0.911 53.959 54.840 0.049 0.000 0.818 301 L CB 2.081 44.024 42.059 -0.193 0.000 1.284 301 L HN 0.527 nan 8.230 nan 0.000 0.424 302 K N 1.805 122.243 120.400 0.062 0.000 2.203 302 K HA 0.682 4.013 4.320 -1.650 0.000 0.251 302 K C -1.375 175.233 176.600 0.014 0.000 0.944 302 K CA -0.761 55.553 56.287 0.046 0.000 0.829 302 K CB 2.823 35.337 32.500 0.023 0.000 1.125 302 K HN 0.190 nan 8.250 nan 0.000 0.430 303 V N 2.923 122.818 119.914 -0.031 0.000 2.444 303 V HA 0.274 3.404 4.120 -1.650 0.000 0.294 303 V C -0.615 175.404 176.094 -0.124 0.000 1.022 303 V CA -0.779 61.489 62.300 -0.054 0.000 0.850 303 V CB 1.668 33.447 31.823 -0.074 0.000 0.992 303 V HN 0.646 nan 8.190 nan 0.000 0.426 304 K N 4.541 124.870 120.400 -0.118 0.000 2.206 304 K HA 0.398 3.729 4.320 -1.650 0.000 0.264 304 K C -0.459 176.003 176.600 -0.231 0.000 0.967 304 K CA -0.621 55.502 56.287 -0.273 0.000 0.844 304 K CB 1.144 33.327 32.500 -0.528 0.000 1.099 304 K HN 0.685 nan 8.250 nan 0.000 0.441 305 N N 4.354 122.935 118.700 -0.199 0.000 2.426 305 N HA 0.068 3.819 4.740 -1.650 0.000 0.257 305 N C -0.265 175.190 175.510 -0.092 0.000 1.002 305 N CA -0.317 52.722 53.050 -0.017 0.000 0.942 305 N CB 0.469 38.967 38.487 0.018 0.000 1.112 305 N HN 0.676 nan 8.380 nan 0.000 0.499 306 W N 2.066 123.434 121.300 0.115 0.000 3.077 306 W HA 0.133 3.802 4.660 -1.650 0.000 0.245 306 W C 1.968 178.543 176.519 0.093 0.000 1.316 306 W CA -0.173 57.236 57.345 0.108 0.000 1.537 306 W CB 0.315 29.857 29.460 0.137 0.000 1.131 306 W HN 0.652 nan 8.180 nan 0.000 0.695 307 E N -0.283 120.051 120.200 0.224 0.000 2.251 307 E HA -0.082 3.278 4.350 -1.650 0.000 0.194 307 E C 1.636 178.252 176.600 0.025 0.000 0.964 307 E CA 1.562 57.999 56.400 0.061 0.000 0.868 307 E CB 0.238 29.899 29.700 -0.065 0.000 0.828 307 E HN 0.221 nan 8.360 nan 0.000 0.481 308 T N -2.878 111.688 114.554 0.019 0.000 3.040 308 T HA 0.143 3.503 4.350 -1.650 0.000 0.266 308 T C 0.503 175.173 174.700 -0.049 0.000 1.005 308 T CA 0.180 62.273 62.100 -0.012 0.000 0.906 308 T CB 0.472 69.335 68.868 -0.007 0.000 1.082 308 T HN 0.010 nan 8.240 nan 0.000 0.531 309 D N 0.269 120.616 120.400 -0.089 0.000 2.921 309 D HA -0.147 3.503 4.640 -1.650 0.000 0.202 309 D C 0.136 176.335 176.300 -0.168 0.000 1.082 309 D CA 0.672 54.572 54.000 -0.167 0.000 1.014 309 D CB -1.495 39.233 40.800 -0.120 0.000 1.120 309 D HN 0.432 nan 8.370 nan 0.000 0.416 310 V N 1.193 121.035 119.914 -0.120 0.000 2.617 310 V HA 0.039 3.169 4.120 -1.650 0.000 0.304 310 V C 0.869 176.870 176.094 -0.155 0.000 1.040 310 V CA 0.332 62.563 62.300 -0.115 0.000 1.149 310 V CB 1.467 33.238 31.823 -0.087 0.000 0.914 310 V HN -0.043 nan 8.190 nan 0.000 0.487 311 V N 6.878 126.705 119.914 -0.145 0.000 2.495 311 V HA 0.524 3.654 4.120 -1.650 0.000 0.298 311 V C -0.107 175.899 176.094 -0.147 0.000 1.031 311 V CA -0.536 61.671 62.300 -0.156 0.000 0.871 311 V CB 1.673 33.417 31.823 -0.132 0.000 0.988 311 V HN 0.627 nan 8.190 nan 0.000 0.432 312 L N 3.167 124.263 121.223 -0.212 0.000 2.333 312 L HA 0.724 4.074 4.340 -1.650 0.000 0.269 312 L C -0.023 176.805 176.870 -0.069 0.000 1.010 312 L CA -0.475 54.217 54.840 -0.247 0.000 0.818 312 L CB 2.388 43.967 42.059 -0.801 0.000 1.306 312 L HN 0.537 nan 8.230 nan 0.000 0.430 313 T N -0.145 114.485 114.554 0.127 0.000 2.797 313 T HA 0.262 3.622 4.350 -1.650 0.000 0.279 313 T C -0.935 173.976 174.700 0.352 0.000 0.991 313 T CA -0.489 61.745 62.100 0.223 0.000 0.979 313 T CB 1.599 70.609 68.868 0.236 0.000 0.943 313 T HN 0.448 nan 8.240 nan 0.000 0.444 314 D N 1.828 122.411 120.400 0.304 0.000 2.308 314 D HA 0.320 3.970 4.640 -1.650 0.000 0.242 314 D C 0.661 177.033 176.300 0.120 0.000 1.059 314 D CA -0.406 53.735 54.000 0.235 0.000 0.830 314 D CB 1.836 42.818 40.800 0.303 0.000 1.161 314 D HN 0.656 nan 8.370 nan 0.000 0.494 315 T N 0.720 115.227 114.554 -0.078 0.000 2.969 315 T HA 0.061 3.421 4.350 -1.650 0.000 0.258 315 T C 2.045 176.508 174.700 -0.396 0.000 0.962 315 T CA -0.239 61.654 62.100 -0.345 0.000 0.903 315 T CB -0.098 68.445 68.868 -0.542 0.000 1.177 315 T HN 0.341 nan 8.240 nan 0.000 0.511 316 L N 2.284 123.363 121.223 -0.240 0.000 2.127 316 L HA -0.159 3.191 4.340 -1.650 0.000 0.211 316 L C 2.995 179.632 176.870 -0.388 0.000 1.089 316 L CA 2.052 56.759 54.840 -0.222 0.000 0.757 316 L CB -0.472 41.538 42.059 -0.081 0.000 0.899 316 L HN 0.596 nan 8.230 nan 0.000 0.434 317 H N -0.735 117.918 119.070 -0.695 0.000 2.489 317 H HA -0.171 3.395 4.556 -1.650 0.000 0.293 317 H C 2.034 177.035 175.328 -0.545 0.000 1.066 317 H CA 0.956 56.302 56.048 -1.170 0.000 1.305 317 H CB -0.734 28.355 29.762 -1.122 0.000 1.386 317 H HN 0.396 nan 8.280 nan 0.000 0.551 318 L N 0.686 121.291 121.223 -1.030 0.000 2.187 318 L HA -0.137 3.213 4.340 -1.650 0.000 0.213 318 L C 1.810 178.472 176.870 -0.347 0.000 1.100 318 L CA 1.398 55.840 54.840 -0.664 0.000 0.765 318 L CB -0.292 41.419 42.059 -0.579 0.000 0.904 318 L HN 0.205 nan 8.230 nan 0.000 0.437 319 K N -0.193 120.032 120.400 -0.292 0.000 2.520 319 K HA 0.082 3.412 4.320 -1.650 0.000 0.205 319 K C 0.672 177.216 176.600 -0.093 0.000 1.035 319 K CA -0.166 56.028 56.287 -0.155 0.000 1.188 319 K CB 0.282 32.712 32.500 -0.117 0.000 0.894 319 K HN 0.032 nan 8.250 nan 0.000 0.497 320 S N 1.410 117.039 115.700 -0.119 0.000 2.533 320 S HA 0.005 3.485 4.470 -1.650 0.000 0.282 320 S C 1.173 175.772 174.600 -0.002 0.000 1.304 320 S CA -0.249 57.939 58.200 -0.020 0.000 1.063 320 S CB 0.632 63.818 63.200 -0.024 0.000 0.881 320 S HN 0.422 nan 8.310 nan 0.000 0.493 321 T N 4.915 119.485 114.554 0.026 0.000 3.523 321 T HA 0.295 3.655 4.350 -1.650 0.000 0.216 321 T C 1.245 175.958 174.700 0.021 0.000 0.922 321 T CA -0.271 61.839 62.100 0.017 0.000 1.558 321 T CB -0.758 68.121 68.868 0.018 0.000 1.424 321 T HN 0.533 nan 8.240 nan 0.000 0.452 322 L N 1.750 122.988 121.223 0.025 0.000 2.435 322 L HA 0.230 3.580 4.340 -1.650 0.000 0.258 322 L C 0.372 177.262 176.870 0.033 0.000 1.257 322 L CA 0.014 54.868 54.840 0.023 0.000 0.823 322 L CB -0.074 41.994 42.059 0.015 0.000 1.111 322 L HN 0.504 nan 8.230 nan 0.000 0.543 323 E N -0.988 119.230 120.200 0.030 0.000 2.166 323 E HA 0.137 3.497 4.350 -1.650 0.000 0.275 323 E C 0.625 177.248 176.600 0.039 0.000 0.941 323 E CA -0.070 56.352 56.400 0.036 0.000 0.784 323 E CB 1.670 31.388 29.700 0.030 0.000 1.115 323 E HN 0.683 nan 8.360 nan 0.000 0.399 324 T N 0.411 114.994 114.554 0.049 0.000 2.684 324 T HA -0.115 3.245 4.350 -1.650 0.000 0.267 324 T C 1.446 176.172 174.700 0.043 0.000 1.036 324 T CA 1.268 63.398 62.100 0.049 0.000 1.148 324 T CB -0.222 68.683 68.868 0.062 0.000 0.863 324 T HN 0.813 nan 8.240 nan 0.000 0.436 325 G N -0.386 108.440 108.800 0.043 0.000 2.260 325 G HA2 -0.103 2.867 3.960 -1.650 0.000 0.179 325 G HA3 -0.103 2.867 3.960 -1.650 0.000 0.179 325 G C 0.222 175.149 174.900 0.044 0.000 1.002 325 G CA -0.255 44.870 45.100 0.043 0.000 0.677 325 G HN 0.788 nan 8.290 nan 0.000 0.486 326 C N 1.202 120.529 119.300 0.044 0.000 2.325 326 C HA 1.001 4.471 4.460 -1.650 0.000 0.370 326 C C 0.939 175.953 174.990 0.040 0.000 1.217 326 C CA 0.530 59.574 59.018 0.042 0.000 2.254 326 C CB 1.158 28.922 27.740 0.039 0.000 2.282 326 C HN 0.963 nan 8.230 nan 0.000 0.564 327 T N -1.752 112.826 114.554 0.039 0.000 2.778 327 T HA 0.400 3.761 4.350 -1.650 0.000 0.293 327 T C 0.106 174.809 174.700 0.005 0.000 1.144 327 T CA -0.443 61.678 62.100 0.036 0.000 1.010 327 T CB 1.064 69.974 68.868 0.070 0.000 1.325 327 T HN 0.479 nan 8.240 nan 0.000 0.515 328 E N -0.357 119.817 120.200 -0.043 0.000 2.347 328 E HA 0.011 3.371 4.350 -1.650 0.000 0.196 328 E C 1.557 178.029 176.600 -0.213 0.000 1.008 328 E CA 0.971 57.285 56.400 -0.144 0.000 0.852 328 E CB -0.166 29.400 29.700 -0.224 0.000 0.783 328 E HN 0.571 nan 8.360 nan 0.000 0.505 329 H N -1.004 118.072 119.070 0.010 0.000 2.595 329 H HA 0.324 3.890 4.556 -1.650 0.000 0.265 329 H C 0.176 175.509 175.328 0.009 0.000 0.953 329 H CA 0.522 56.575 56.048 0.009 0.000 1.197 329 H CB 0.982 30.749 29.762 0.009 0.000 1.438 329 H HN 0.073 nan 8.280 nan 0.000 0.531 330 I N 0.205 120.840 120.570 0.109 0.000 2.692 330 I HA 0.115 3.295 4.170 -1.650 0.000 0.293 330 I C -0.777 175.368 176.117 0.046 0.000 1.200 330 I CA -0.744 60.599 61.300 0.071 0.000 1.036 330 I CB 3.036 41.078 38.000 0.070 0.000 1.258 330 I HN -0.052 nan 8.210 nan 0.000 0.421 331 C N 7.094 126.415 119.300 0.034 0.000 2.281 331 C HA 0.548 4.018 4.460 -1.650 0.000 0.325 331 C C 0.750 175.762 174.990 0.036 0.000 1.282 331 C CA -0.397 58.639 59.018 0.029 0.000 1.640 331 C CB 0.162 27.911 27.740 0.014 0.000 2.288 331 C HN 0.875 nan 8.230 nan 0.000 0.507 332 M N 5.012 124.639 119.600 0.045 0.000 2.655 332 M HA 0.204 3.694 4.480 -1.650 0.000 0.311 332 M C 1.844 178.184 176.300 0.066 0.000 1.229 332 M CA 0.038 55.370 55.300 0.053 0.000 0.972 332 M CB 0.168 32.800 32.600 0.054 0.000 1.366 332 M HN 1.007 nan 8.290 nan 0.000 0.500 333 G N 1.281 110.119 108.800 0.063 0.000 2.507 333 G HA2 -0.262 2.708 3.960 -1.650 0.000 0.221 333 G HA3 -0.262 2.708 3.960 -1.650 0.000 0.221 333 G C 1.452 176.426 174.900 0.123 0.000 1.119 333 G CA 1.650 46.801 45.100 0.085 0.000 0.751 333 G HN 0.594 nan 8.290 nan 0.000 0.574 334 S N -0.414 115.354 115.700 0.113 0.000 2.577 334 S HA 0.374 3.854 4.470 -1.650 0.000 0.219 334 S C 0.578 175.262 174.600 0.141 0.000 0.962 334 S CA -0.630 57.655 58.200 0.142 0.000 0.921 334 S CB 0.115 63.382 63.200 0.111 0.000 0.789 334 S HN 0.031 nan 8.310 nan 0.000 0.497 335 I N 2.428 123.071 120.570 0.122 0.000 2.396 335 I HA 0.246 3.426 4.170 -1.650 0.000 0.289 335 I C 1.471 177.676 176.117 0.147 0.000 1.056 335 I CA -0.233 61.135 61.300 0.112 0.000 1.365 335 I CB 0.461 38.511 38.000 0.083 0.000 1.407 335 I HN 0.317 nan 8.210 nan 0.000 0.509 336 M N 6.772 126.470 119.600 0.163 0.000 2.195 336 M HA -0.151 3.340 4.480 -1.650 0.000 0.260 336 M C 0.030 176.426 176.300 0.160 0.000 1.066 336 M CA 1.967 57.393 55.300 0.210 0.000 1.089 336 M CB 0.109 32.810 32.600 0.169 0.000 1.377 336 M HN 0.549 nan 8.290 nan 0.000 0.411 337 L N -2.490 118.800 121.223 0.110 0.000 2.628 337 L HA 0.585 3.935 4.340 -1.650 0.000 0.258 337 L C -2.546 174.375 176.870 0.084 0.000 1.027 337 L CA -1.593 53.318 54.840 0.117 0.000 0.910 337 L CB -0.782 41.322 42.059 0.075 0.000 1.157 337 L HN -0.179 nan 8.230 nan 0.000 0.452 351 K N 0.709 121.139 120.400 0.051 0.000 2.089 351 K HA -0.179 3.151 4.320 -1.650 0.000 0.210 351 K C 1.219 177.868 176.600 0.082 0.000 1.048 351 K CA 1.892 58.215 56.287 0.059 0.000 0.926 351 K CB -0.034 32.483 32.500 0.030 0.000 0.714 351 K HN 0.513 nan 8.250 nan 0.000 0.448 352 D N 0.574 121.013 120.400 0.065 0.000 2.219 352 D HA -0.118 3.532 4.640 -1.650 0.000 0.205 352 D C 1.913 178.258 176.300 0.075 0.000 0.970 352 D CA 1.127 55.170 54.000 0.072 0.000 0.851 352 D CB 0.120 40.949 40.800 0.047 0.000 0.943 352 D HN 0.410 nan 8.370 nan 0.000 0.488 353 Q N -0.198 119.641 119.800 0.065 0.000 2.204 353 Q HA 0.015 3.365 4.340 -1.650 0.000 0.198 353 Q C 2.132 178.173 176.000 0.068 0.000 0.946 353 Q CA 0.110 55.946 55.803 0.054 0.000 0.859 353 Q CB 0.110 28.873 28.738 0.042 0.000 0.946 353 Q HN 0.100 nan 8.270 nan 0.000 0.474 354 L N 0.383 121.663 121.223 0.095 0.000 2.027 354 L HA -0.120 3.230 4.340 -1.650 0.000 0.206 354 L C 2.055 179.008 176.870 0.139 0.000 1.074 354 L CA 1.629 56.545 54.840 0.126 0.000 0.745 354 L CB -0.599 41.551 42.059 0.152 0.000 0.898 354 L HN 0.124 nan 8.230 nan 0.000 0.433 355 F N 1.766 121.702 119.950 -0.023 0.000 2.134 355 F HA -0.040 3.496 4.527 -1.650 0.000 0.299 355 F C -0.589 175.192 175.800 -0.031 0.000 1.097 355 F CA 1.174 59.136 58.000 -0.064 0.000 1.264 355 F CB -1.804 37.159 39.000 -0.062 0.000 1.001 355 F HN 0.186 nan 8.300 nan 0.000 0.479 356 P HA -0.211 nan 4.420 nan 0.000 0.214 356 P C 2.259 179.458 177.300 -0.169 0.000 1.163 356 P CA 1.844 64.803 63.100 -0.235 0.000 0.883 356 P CB -0.254 31.401 31.700 -0.075 0.000 0.788 357 L N -0.482 120.708 121.223 -0.055 0.000 2.042 357 L HA -0.191 3.159 4.340 -1.650 0.000 0.210 357 L C 2.870 179.769 176.870 0.048 0.000 1.076 357 L CA 1.813 56.660 54.840 0.011 0.000 0.749 357 L CB -1.252 40.833 42.059 0.044 0.000 0.893 357 L HN -0.034 nan 8.230 nan 0.000 0.432 358 A N -0.064 122.761 122.820 0.008 0.000 1.902 358 A HA -0.258 3.072 4.320 -1.650 0.000 0.217 358 A C 2.405 179.988 177.584 -0.000 0.000 1.181 358 A CA 2.000 54.063 52.037 0.045 0.000 0.623 358 A CB -0.449 18.433 19.000 -0.197 0.000 0.818 358 A HN 0.362 nan 8.150 nan 0.000 0.443 359 K N -0.097 120.152 120.400 -0.251 0.000 2.026 359 K HA -0.224 3.106 4.320 -1.650 0.000 0.208 359 K C 2.103 178.682 176.600 -0.036 0.000 1.048 359 K CA 1.712 57.850 56.287 -0.249 0.000 0.929 359 K CB -0.255 31.929 32.500 -0.526 0.000 0.713 359 K HN 0.612 nan 8.250 nan 0.000 0.439 360 E N -0.219 119.974 120.200 -0.011 0.000 2.070 360 E HA -0.254 3.106 4.350 -1.650 0.000 0.197 360 E C 1.925 178.612 176.600 0.146 0.000 1.004 360 E CA 1.531 57.970 56.400 0.065 0.000 0.805 360 E CB -0.289 29.447 29.700 0.059 0.000 0.744 360 E HN 0.380 nan 8.360 nan 0.000 0.451 361 F N 1.401 121.382 119.950 0.052 0.000 2.075 361 F HA -0.166 3.372 4.527 -1.649 0.000 0.297 361 F C 1.987 177.861 175.800 0.123 0.000 1.113 361 F CA 1.516 59.576 58.000 0.100 0.000 1.218 361 F CB -0.489 38.584 39.000 0.122 0.000 0.984 361 F HN 0.016 nan 8.300 nan 0.000 0.472 362 L N 0.001 121.173 121.223 -0.084 0.000 2.046 362 L HA -0.244 3.106 4.340 -1.650 0.000 0.208 362 L C 2.300 179.167 176.870 -0.005 0.000 1.077 362 L CA 1.607 56.402 54.840 -0.074 0.000 0.747 362 L CB -0.966 41.178 42.059 0.142 0.000 0.896 362 L HN 0.121 nan 8.230 nan 0.000 0.432 363 D N -0.392 120.060 120.400 0.087 0.000 2.123 363 D HA -0.248 3.402 4.640 -1.650 0.000 0.196 363 D C 2.085 178.447 176.300 0.105 0.000 0.992 363 D CA 1.222 55.345 54.000 0.205 0.000 0.833 363 D CB -0.126 40.906 40.800 0.388 0.000 0.954 363 D HN 0.430 nan 8.370 nan 0.000 0.455 364 Q N -0.480 119.317 119.800 -0.005 0.000 2.002 364 Q HA -0.227 3.123 4.340 -1.650 0.000 0.204 364 Q C 2.278 178.121 176.000 -0.262 0.000 0.988 364 Q CA 1.264 57.026 55.803 -0.069 0.000 0.843 364 Q CB -0.233 28.516 28.738 0.019 0.000 0.908 364 Q HN 0.293 nan 8.270 nan 0.000 0.420 365 Y N 0.169 120.055 120.300 -0.691 0.000 2.070 365 Y HA -0.317 3.244 4.550 -1.649 0.000 0.280 365 Y C 1.821 177.279 175.900 -0.736 0.000 1.148 365 Y CA 2.105 59.525 58.100 -1.134 0.000 1.125 365 Y CB -0.925 36.765 38.460 -1.283 0.000 0.975 365 Y HN 0.225 nan 8.280 nan 0.000 0.492 366 Y N -0.504 119.357 120.300 -0.731 0.000 2.256 366 Y HA -0.243 3.317 4.550 -1.650 0.000 0.288 366 Y C 3.115 178.773 175.900 -0.403 0.000 1.155 366 Y CA 1.870 59.553 58.100 -0.695 0.000 1.203 366 Y CB -0.785 37.166 38.460 -0.849 0.000 0.980 366 Y HN 0.254 nan 8.280 nan 0.000 0.530 367 S N -0.639 114.999 115.700 -0.103 0.000 2.383 367 S HA -0.192 3.288 4.470 -1.650 0.000 0.227 367 S C 2.349 176.857 174.600 -0.153 0.000 1.026 367 S CA 1.394 59.565 58.200 -0.049 0.000 0.981 367 S CB -0.616 62.507 63.200 -0.129 0.000 0.818 367 S HN 0.593 nan 8.310 nan 0.000 0.472 368 S N 2.008 117.559 115.700 -0.249 0.000 2.402 368 S HA -0.033 3.447 4.470 -1.650 0.000 0.229 368 S C 1.686 176.151 174.600 -0.226 0.000 1.021 368 S CA 0.992 59.084 58.200 -0.179 0.000 0.974 368 S CB -0.947 62.185 63.200 -0.114 0.000 0.800 368 S HN 0.803 nan 8.310 nan 0.000 0.484 369 I N -1.875 118.441 120.570 -0.424 0.000 3.806 369 I HA 0.391 3.571 4.170 -1.650 0.000 0.321 369 I C -0.168 175.824 176.117 -0.208 0.000 1.315 369 I CA -0.541 60.536 61.300 -0.371 0.000 1.148 369 I CB -0.749 36.862 38.000 -0.648 0.000 1.028 369 I HN 0.019 nan 8.210 nan 0.000 0.415 370 K N 1.914 122.234 120.400 -0.133 0.000 3.257 370 K HA -0.151 3.179 4.320 -1.650 0.000 0.270 370 K C -0.163 176.432 176.600 -0.009 0.000 0.984 370 K CA 0.310 56.569 56.287 -0.047 0.000 0.739 370 K CB -0.898 31.580 32.500 -0.038 0.000 1.351 370 K HN 0.494 nan 8.250 nan 0.000 0.463 371 R N 0.213 120.727 120.500 0.023 0.000 2.599 371 R HA 0.119 3.469 4.340 -1.650 0.000 0.451 371 R C -0.552 175.841 176.300 0.156 0.000 0.988 371 R CA -0.475 55.680 56.100 0.092 0.000 1.085 371 R CB -0.082 30.295 30.300 0.129 0.000 1.452 371 R HN 0.184 nan 8.270 nan 0.000 0.596 372 F N 1.367 121.333 119.950 0.027 0.000 2.578 372 F HA 0.277 3.813 4.527 -1.650 0.000 0.381 372 F C 1.484 177.400 175.800 0.193 0.000 1.069 372 F CA 1.878 59.944 58.000 0.111 0.000 1.231 372 F CB 0.599 39.620 39.000 0.036 0.000 1.086 372 F HN 0.577 nan 8.300 nan 0.000 0.564 373 G N 3.018 111.700 108.800 -0.198 0.000 2.253 373 G HA2 -0.321 2.649 3.960 -1.650 0.000 0.251 373 G HA3 -0.321 2.649 3.960 -1.650 0.000 0.251 373 G C 0.573 175.334 174.900 -0.231 0.000 0.998 373 G CA 0.397 45.248 45.100 -0.415 0.000 0.621 373 G HN 1.271 nan 8.290 nan 0.000 0.524 374 S N 0.103 115.753 115.700 -0.083 0.000 2.586 374 S HA 0.179 3.659 4.470 -1.650 0.000 0.256 374 S C 1.445 175.974 174.600 -0.119 0.000 1.392 374 S CA 1.188 59.351 58.200 -0.061 0.000 0.983 374 S CB 0.960 64.166 63.200 0.011 0.000 0.897 374 S HN 0.672 nan 8.310 nan 0.000 0.566 375 K N 0.683 121.034 120.400 -0.081 0.000 2.057 375 K HA -0.066 3.265 4.320 -1.650 0.000 0.206 375 K C 2.388 178.933 176.600 -0.093 0.000 1.050 375 K CA 1.133 57.366 56.287 -0.090 0.000 0.935 375 K CB -0.921 31.548 32.500 -0.052 0.000 0.715 375 K HN 0.745 nan 8.250 nan 0.000 0.439 376 A N 0.888 123.683 122.820 -0.042 0.000 1.892 376 A HA -0.272 3.058 4.320 -1.650 0.000 0.218 376 A C 2.030 179.501 177.584 -0.188 0.000 1.188 376 A CA 2.003 54.044 52.037 0.007 0.000 0.631 376 A CB -1.145 17.953 19.000 0.162 0.000 0.822 376 A HN 0.656 nan 8.150 nan 0.000 0.447 377 H N -1.374 117.307 119.070 -0.649 0.000 2.265 377 H HA -0.175 3.391 4.556 -1.650 0.000 0.295 377 H C 2.153 177.071 175.328 -0.684 0.000 1.084 377 H CA 1.743 56.986 56.048 -1.341 0.000 1.261 377 H CB -0.099 29.066 29.762 -0.995 0.000 1.360 377 H HN 0.340 nan 8.280 nan 0.000 0.487 378 M N 0.902 120.250 119.600 -0.419 0.000 2.108 378 M HA -0.166 3.324 4.480 -1.650 0.000 0.261 378 M C 1.785 177.974 176.300 -0.185 0.000 1.066 378 M CA 1.163 56.254 55.300 -0.349 0.000 1.107 378 M CB -0.795 31.631 32.600 -0.290 0.000 1.356 378 M HN 0.397 nan 8.290 nan 0.000 0.406 379 D N -0.089 120.231 120.400 -0.133 0.000 2.088 379 D HA -0.189 3.461 4.640 -1.650 0.000 0.191 379 D C 2.026 178.311 176.300 -0.027 0.000 0.992 379 D CA 1.415 55.378 54.000 -0.062 0.000 0.831 379 D CB -0.411 40.372 40.800 -0.029 0.000 0.973 379 D HN 0.142 nan 8.370 nan 0.000 0.447 380 R N 0.905 121.402 120.500 -0.004 0.000 2.112 380 R HA -0.165 3.185 4.340 -1.650 0.000 0.242 380 R C 2.231 178.573 176.300 0.070 0.000 1.137 380 R CA 1.019 57.166 56.100 0.079 0.000 0.944 380 R CB -1.174 29.243 30.300 0.195 0.000 0.857 380 R HN 0.185 nan 8.270 nan 0.000 0.435 381 L N 0.852 122.090 121.223 0.026 0.000 2.043 381 L HA -0.155 3.196 4.340 -1.650 0.000 0.212 381 L C 2.117 179.049 176.870 0.103 0.000 1.075 381 L CA 2.460 57.344 54.840 0.073 0.000 0.752 381 L CB -0.995 41.048 42.059 -0.027 0.000 0.891 381 L HN 0.413 nan 8.230 nan 0.000 0.432 382 E N -0.184 120.024 120.200 0.014 0.000 2.028 382 E HA -0.257 3.103 4.350 -1.650 0.000 0.191 382 E C 2.184 178.762 176.600 -0.037 0.000 0.988 382 E CA 1.683 58.068 56.400 -0.024 0.000 0.799 382 E CB -0.368 29.304 29.700 -0.046 0.000 0.755 382 E HN 0.598 nan 8.360 nan 0.000 0.447 383 E N -0.317 119.881 120.200 -0.004 0.000 2.070 383 E HA -0.214 3.147 4.350 -1.650 0.000 0.197 383 E C 2.036 178.640 176.600 0.007 0.000 1.004 383 E CA 1.849 58.254 56.400 0.009 0.000 0.805 383 E CB -0.063 29.663 29.700 0.044 0.000 0.744 383 E HN 0.225 nan 8.360 nan 0.000 0.451 384 V N 1.388 121.319 119.914 0.028 0.000 2.295 384 V HA -0.282 2.848 4.120 -1.650 0.000 0.246 384 V C 2.326 178.353 176.094 -0.111 0.000 1.049 384 V CA 2.094 64.386 62.300 -0.014 0.000 1.024 384 V CB -0.900 30.884 31.823 -0.066 0.000 0.648 384 V HN 0.391 nan 8.190 nan 0.000 0.447 385 N N 0.425 118.999 118.700 -0.209 0.000 2.043 385 N HA -0.214 3.536 4.740 -1.650 0.000 0.193 385 N C 1.832 177.130 175.510 -0.354 0.000 1.037 385 N CA 1.584 54.246 53.050 -0.647 0.000 0.851 385 N CB -0.190 37.719 38.487 -0.963 0.000 1.027 385 N HN 0.185 nan 8.380 nan 0.000 0.422 386 K N 0.741 121.012 120.400 -0.215 0.000 2.103 386 K HA -0.168 3.162 4.320 -1.650 0.000 0.207 386 K C 1.953 178.505 176.600 -0.081 0.000 1.048 386 K CA 1.104 57.312 56.287 -0.132 0.000 0.930 386 K CB -0.503 31.946 32.500 -0.084 0.000 0.716 386 K HN 0.530 nan 8.250 nan 0.000 0.444 387 E N 0.450 120.623 120.200 -0.046 0.000 2.072 387 E HA -0.110 3.250 4.350 -1.650 0.000 0.191 387 E C 2.066 178.679 176.600 0.021 0.000 0.985 387 E CA 0.763 57.172 56.400 0.016 0.000 0.801 387 E CB 0.034 29.784 29.700 0.084 0.000 0.750 387 E HN 0.223 nan 8.360 nan 0.000 0.452 388 I N 0.720 121.281 120.570 -0.014 0.000 2.252 388 I HA -0.201 2.979 4.170 -1.650 0.000 0.245 388 I C 2.488 178.585 176.117 -0.032 0.000 1.102 388 I CA 1.019 62.323 61.300 0.006 0.000 1.385 388 I CB -0.240 37.744 38.000 -0.027 0.000 1.064 388 I HN 0.124 nan 8.210 nan 0.000 0.414 389 E N 0.763 120.905 120.200 -0.096 0.000 2.153 389 E HA -0.209 3.151 4.350 -1.650 0.000 0.194 389 E C 2.132 178.704 176.600 -0.047 0.000 0.988 389 E CA 1.702 58.049 56.400 -0.087 0.000 0.811 389 E CB -0.060 29.562 29.700 -0.129 0.000 0.746 389 E HN 0.335 nan 8.360 nan 0.000 0.466 390 S N -1.387 114.293 115.700 -0.034 0.000 2.370 390 S HA -0.048 3.432 4.470 -1.650 0.000 0.214 390 S C 1.862 176.461 174.600 -0.001 0.000 1.033 390 S CA 1.308 59.498 58.200 -0.017 0.000 0.941 390 S CB -0.640 62.552 63.200 -0.014 0.000 0.886 390 S HN 0.459 nan 8.310 nan 0.000 0.521 391 T N 0.234 114.795 114.554 0.012 0.000 3.194 391 T HA 0.168 3.528 4.350 -1.650 0.000 0.251 391 T C 0.943 175.659 174.700 0.027 0.000 1.132 391 T CA 1.050 63.162 62.100 0.021 0.000 1.028 391 T CB -0.658 68.230 68.868 0.033 0.000 0.976 391 T HN 1.121 nan 8.240 nan 0.000 0.535 392 S N -1.376 114.340 115.700 0.027 0.000 3.402 392 S HA -0.211 3.269 4.470 -1.650 0.000 0.329 392 S C 0.327 174.965 174.600 0.064 0.000 1.194 392 S CA 1.099 59.320 58.200 0.034 0.000 0.951 392 S CB -2.923 60.289 63.200 0.020 0.000 0.975 392 S HN 1.154 nan 8.310 nan 0.000 0.574 393 T N -0.553 114.062 114.554 0.102 0.000 2.648 393 T HA 0.572 3.932 4.350 -1.650 0.000 0.300 393 T C -1.764 173.101 174.700 0.274 0.000 1.751 393 T CA -0.212 61.990 62.100 0.169 0.000 0.959 393 T CB 0.829 69.727 68.868 0.050 0.000 1.888 393 T HN 1.453 nan 8.240 nan 0.000 0.480 394 Y N -0.561 119.746 120.300 0.013 0.000 2.689 394 Y HA 0.821 4.382 4.550 -1.648 0.000 0.333 394 Y C -1.531 174.387 175.900 0.029 0.000 1.208 394 Y CA -1.259 56.860 58.100 0.032 0.000 1.055 394 Y CB 1.042 39.542 38.460 0.067 0.000 1.304 394 Y HN 0.442 nan 8.280 nan 0.000 0.455 395 Q N 1.834 121.604 119.800 -0.050 0.000 2.337 395 Q HA 0.410 3.760 4.340 -1.650 0.000 0.266 395 Q C -1.436 174.545 176.000 -0.032 0.000 1.023 395 Q CA -1.016 54.717 55.803 -0.117 0.000 0.829 395 Q CB 2.950 31.680 28.738 -0.014 0.000 1.306 395 Q HN 0.675 nan 8.270 nan 0.000 0.449 396 L N 1.990 123.180 121.223 -0.055 0.000 2.349 396 L HA 0.229 3.579 4.340 -1.650 0.000 0.275 396 L C 0.634 177.531 176.870 0.045 0.000 1.115 396 L CA 0.364 55.237 54.840 0.055 0.000 0.820 396 L CB 0.270 42.368 42.059 0.065 0.000 1.135 396 L HN 0.335 nan 8.230 nan 0.000 0.445 397 K N 1.933 122.362 120.400 0.048 0.000 2.219 397 K HA 0.052 3.382 4.320 -1.650 0.000 0.258 397 K C 0.478 177.060 176.600 -0.030 0.000 1.008 397 K CA -0.604 55.689 56.287 0.010 0.000 0.928 397 K CB 0.566 33.070 32.500 0.006 0.000 0.983 397 K HN 0.478 nan 8.250 nan 0.000 0.484 398 D N 0.881 121.264 120.400 -0.028 0.000 2.154 398 D HA -0.243 3.407 4.640 -1.650 0.000 0.190 398 D C 1.916 178.180 176.300 -0.061 0.000 1.003 398 D CA 2.458 56.433 54.000 -0.042 0.000 0.849 398 D CB -0.579 40.204 40.800 -0.028 0.000 0.942 398 D HN 0.798 nan 8.370 nan 0.000 0.446 399 T N -0.850 113.660 114.554 -0.073 0.000 2.699 399 T HA -0.213 3.147 4.350 -1.650 0.000 0.268 399 T C 1.702 176.274 174.700 -0.215 0.000 1.036 399 T CA 1.587 63.629 62.100 -0.096 0.000 1.147 399 T CB -0.567 68.259 68.868 -0.070 0.000 0.862 399 T HN 0.319 nan 8.240 nan 0.000 0.446 400 E N 0.861 120.850 120.200 -0.352 0.000 2.204 400 E HA 0.040 3.400 4.350 -1.650 0.000 0.194 400 E C 2.100 178.755 176.600 0.090 0.000 0.989 400 E CA 0.687 56.906 56.400 -0.302 0.000 0.824 400 E CB -0.276 29.325 29.700 -0.166 0.000 0.756 400 E HN 0.346 nan 8.360 nan 0.000 0.477 401 L N 1.043 122.260 121.223 -0.011 0.000 2.023 401 L HA -0.096 3.254 4.340 -1.650 0.000 0.205 401 L C 2.098 178.936 176.870 -0.053 0.000 1.073 401 L CA 1.372 56.166 54.840 -0.076 0.000 0.745 401 L CB -0.163 41.812 42.059 -0.140 0.000 0.900 401 L HN 0.076 nan 8.230 nan 0.000 0.435 402 I N -1.444 119.113 120.570 -0.022 0.000 2.118 402 I HA -0.392 2.789 4.170 -1.650 0.000 0.241 402 I C 2.444 178.634 176.117 0.122 0.000 1.070 402 I CA 2.059 63.365 61.300 0.010 0.000 1.327 402 I CB -0.612 37.396 38.000 0.014 0.000 1.034 402 I HN 0.358 nan 8.210 nan 0.000 0.405 403 Y N 1.783 122.131 120.300 0.080 0.000 2.128 403 Y HA -0.236 3.324 4.550 -1.650 0.000 0.284 403 Y C 2.415 178.482 175.900 0.278 0.000 1.154 403 Y CA 1.779 60.012 58.100 0.222 0.000 1.149 403 Y CB -0.834 37.724 38.460 0.163 0.000 0.976 403 Y HN 0.102 nan 8.280 nan 0.000 0.505 404 G N -0.177 108.806 108.800 0.305 0.000 2.446 404 G HA2 -0.298 2.672 3.960 -1.650 0.000 0.217 404 G HA3 -0.298 2.672 3.960 -1.650 0.000 0.217 404 G C 1.799 176.644 174.900 -0.092 0.000 1.168 404 G CA 1.162 46.318 45.100 0.094 0.000 0.771 404 G HN 0.632 nan 8.290 nan 0.000 0.551 405 A N 0.667 123.427 122.820 -0.100 0.000 1.898 405 A HA 0.041 3.371 4.320 -1.650 0.000 0.216 405 A C 2.304 179.919 177.584 0.052 0.000 1.181 405 A CA 1.914 53.886 52.037 -0.109 0.000 0.620 405 A CB -0.345 18.600 19.000 -0.092 0.000 0.819 405 A HN 0.369 nan 8.150 nan 0.000 0.442 406 K N -1.086 119.393 120.400 0.132 0.000 2.097 406 K HA -0.143 3.187 4.320 -1.650 0.000 0.206 406 K C 1.878 178.585 176.600 0.177 0.000 1.049 406 K CA 1.422 57.881 56.287 0.287 0.000 0.933 406 K CB -0.287 32.400 32.500 0.312 0.000 0.717 406 K HN 0.622 nan 8.250 nan 0.000 0.442 407 H N -0.593 118.419 119.070 -0.097 0.000 2.502 407 H HA 0.071 3.637 4.556 -1.650 0.000 0.283 407 H C 1.924 177.120 175.328 -0.219 0.000 1.015 407 H CA 0.863 56.734 56.048 -0.294 0.000 1.298 407 H CB 0.365 29.831 29.762 -0.494 0.000 1.411 407 H HN 0.233 nan 8.280 nan 0.000 0.556 408 A N 0.952 123.691 122.820 -0.134 0.000 1.897 408 A HA -0.167 3.163 4.320 -1.650 0.000 0.215 408 A C 2.179 179.773 177.584 0.017 0.000 1.181 408 A CA 0.938 52.786 52.037 -0.316 0.000 0.620 408 A CB -0.739 17.676 19.000 -0.974 0.000 0.821 408 A HN 0.478 nan 8.150 nan 0.000 0.443 409 W N 1.043 122.351 121.300 0.014 0.000 2.378 409 W HA -0.117 3.555 4.660 -1.646 0.000 0.313 409 W C 2.316 178.779 176.519 -0.094 0.000 1.197 409 W CA 1.512 58.897 57.345 0.066 0.000 1.304 409 W CB -0.822 28.663 29.460 0.041 0.000 1.148 409 W HN 0.354 nan 8.180 nan 0.000 0.494 410 R N 0.297 120.707 120.500 -0.151 0.000 2.133 410 R HA -0.208 3.142 4.340 -1.650 0.000 0.247 410 R C 1.501 177.611 176.300 -0.317 0.000 1.151 410 R CA 1.927 57.684 56.100 -0.571 0.000 0.971 410 R CB -0.544 29.008 30.300 -1.248 0.000 0.866 410 R HN 0.149 nan 8.270 nan 0.000 0.447 411 N N 0.057 118.641 118.700 -0.193 0.000 2.398 411 N HA 0.022 3.772 4.740 -1.650 0.000 0.188 411 N C -0.464 174.999 175.510 -0.077 0.000 1.122 411 N CA 0.519 53.486 53.050 -0.139 0.000 0.866 411 N CB 0.703 39.119 38.487 -0.117 0.000 0.970 411 N HN 0.139 nan 8.380 nan 0.000 0.462 412 A N 1.304 124.130 122.820 0.010 0.000 2.655 412 A HA 0.144 3.474 4.320 -1.650 0.000 0.297 412 A C 1.452 179.019 177.584 -0.027 0.000 1.461 412 A CA -0.260 51.787 52.037 0.017 0.000 1.146 412 A CB -0.294 18.767 19.000 0.102 0.000 1.108 412 A HN 0.269 nan 8.150 nan 0.000 0.550 413 S N 2.365 118.009 115.700 -0.094 0.000 2.493 413 S HA -0.169 3.311 4.470 -1.650 0.000 0.243 413 S C 1.434 175.978 174.600 -0.093 0.000 0.991 413 S CA 1.311 59.452 58.200 -0.099 0.000 0.957 413 S CB -0.203 62.907 63.200 -0.150 0.000 0.756 413 S HN 0.760 nan 8.310 nan 0.000 0.521 414 R N -0.728 119.693 120.500 -0.131 0.000 2.334 414 R HA 0.290 3.640 4.340 -1.650 0.000 0.212 414 R C 0.157 176.469 176.300 0.020 0.000 0.897 414 R CA -0.015 56.026 56.100 -0.098 0.000 1.056 414 R CB 0.163 30.206 30.300 -0.429 0.000 1.046 414 R HN 0.437 nan 8.270 nan 0.000 0.513 415 C N 0.766 120.062 119.300 -0.006 0.000 2.325 415 C HA 0.212 3.682 4.460 -1.650 0.000 0.347 415 C C 1.944 176.908 174.990 -0.043 0.000 1.263 415 C CA -0.582 58.457 59.018 0.036 0.000 1.806 415 C CB 0.645 28.459 27.740 0.124 0.000 2.405 415 C HN 0.268 nan 8.230 nan 0.000 0.537 416 V N 5.861 125.723 119.914 -0.088 0.000 3.406 416 V HA 0.224 3.354 4.120 -1.650 0.000 0.263 416 V C 1.719 177.861 176.094 0.081 0.000 1.172 416 V CA 1.990 64.155 62.300 -0.225 0.000 1.140 416 V CB -0.075 31.634 31.823 -0.190 0.000 0.784 416 V HN 1.069 nan 8.190 nan 0.000 0.467 417 G N -0.545 108.325 108.800 0.116 0.000 3.609 417 G HA2 0.105 3.075 3.960 -1.650 0.000 0.280 417 G HA3 0.105 3.075 3.960 -1.650 0.000 0.280 417 G C 1.062 176.005 174.900 0.071 0.000 1.155 417 G CA -0.408 44.769 45.100 0.129 0.000 0.876 417 G HN 0.416 nan 8.290 nan 0.000 0.535 418 R N -0.093 120.403 120.500 -0.007 0.000 2.357 418 R HA 0.140 3.490 4.340 -1.650 0.000 0.202 418 R C 1.892 177.659 176.300 -0.888 0.000 1.047 418 R CA 0.065 55.890 56.100 -0.458 0.000 1.034 418 R CB -0.083 30.070 30.300 -0.245 0.000 0.875 418 R HN 0.465 nan 8.270 nan 0.000 0.473 419 I N 0.760 120.929 120.570 -0.669 0.000 2.756 419 I HA -0.206 2.974 4.170 -1.650 0.000 0.262 419 I C 1.026 176.949 176.117 -0.323 0.000 1.225 419 I CA 1.173 62.156 61.300 -0.528 0.000 1.472 419 I CB 0.202 38.131 38.000 -0.119 0.000 1.094 419 I HN 0.202 nan 8.210 nan 0.000 0.454 420 Q N 0.500 120.069 119.800 -0.385 0.000 2.319 420 Q HA -0.066 3.284 4.340 -1.650 0.000 0.202 420 Q C 1.576 177.063 176.000 -0.855 0.000 0.896 420 Q CA 0.160 55.741 55.803 -0.370 0.000 0.942 420 Q CB -0.148 28.553 28.738 -0.061 0.000 1.083 420 Q HN 0.762 nan 8.270 nan 0.000 0.510 421 W N 1.439 121.907 121.300 -1.387 0.000 2.290 421 W HA -0.280 3.389 4.660 -1.651 0.000 0.311 421 W C 1.353 177.456 176.519 -0.693 0.000 1.238 421 W CA 1.767 58.107 57.345 -1.675 0.000 1.255 421 W CB -1.296 27.445 29.460 -1.199 0.000 1.145 421 W HN 0.185 nan 8.180 nan 0.000 0.506 422 S N 0.927 115.702 115.700 -1.542 0.000 2.489 422 S HA -0.038 3.442 4.470 -1.650 0.000 0.228 422 S C 1.234 175.519 174.600 -0.526 0.000 0.995 422 S CA 0.706 58.130 58.200 -1.295 0.000 0.934 422 S CB -0.521 61.745 63.200 -1.556 0.000 0.771 422 S HN 0.348 nan 8.310 nan 0.000 0.522 423 K N 1.316 121.507 120.400 -0.349 0.000 3.041 423 K HA 0.328 3.658 4.320 -1.650 0.000 0.243 423 K C -0.699 175.931 176.600 0.051 0.000 1.167 423 K CA -0.308 55.911 56.287 -0.112 0.000 1.235 423 K CB -0.099 32.373 32.500 -0.048 0.000 1.205 423 K HN 0.293 nan 8.250 nan 0.000 0.448 424 L N 1.416 122.687 121.223 0.080 0.000 2.292 424 L HA 0.176 3.526 4.340 -1.650 0.000 0.284 424 L C -0.359 176.492 176.870 -0.032 0.000 1.065 424 L CA -0.319 54.612 54.840 0.153 0.000 0.806 424 L CB 1.165 43.407 42.059 0.304 0.000 1.175 424 L HN 0.064 nan 8.230 nan 0.000 0.431 425 Q N 3.651 123.380 119.800 -0.118 0.000 2.294 425 Q HA 0.459 3.809 4.340 -1.650 0.000 0.257 425 Q C -1.500 174.155 176.000 -0.574 0.000 0.955 425 Q CA -0.226 55.351 55.803 -0.375 0.000 0.936 425 Q CB 1.123 29.585 28.738 -0.461 0.000 1.188 425 Q HN 0.543 nan 8.270 nan 0.000 0.420 426 V N 5.625 125.213 119.914 -0.544 0.000 2.394 426 V HA 0.443 3.573 4.120 -1.650 0.000 0.282 426 V C -0.700 175.038 176.094 -0.593 0.000 1.031 426 V CA -0.581 61.441 62.300 -0.464 0.000 0.881 426 V CB 0.650 32.325 31.823 -0.248 0.000 0.982 426 V HN 0.636 nan 8.190 nan 0.000 0.451 427 F N 2.483 122.296 119.950 -0.227 0.000 2.347 427 F HA 0.354 3.896 4.527 -1.642 0.000 0.366 427 F C 0.490 176.113 175.800 -0.295 0.000 1.107 427 F CA -1.188 56.674 58.000 -0.230 0.000 1.058 427 F CB 1.018 39.890 39.000 -0.214 0.000 1.236 427 F HN 0.443 nan 8.300 nan 0.000 0.456 428 D N 3.260 123.616 120.400 -0.074 0.000 2.348 428 D HA 0.251 3.901 4.640 -1.650 0.000 0.259 428 D C 0.464 176.578 176.300 -0.309 0.000 1.296 428 D CA 0.297 54.188 54.000 -0.182 0.000 0.931 428 D CB 1.044 41.783 40.800 -0.101 0.000 1.067 428 D HN 0.622 nan 8.370 nan 0.000 0.503 429 A N 4.631 127.084 122.820 -0.611 0.000 2.545 429 A HA 0.118 3.448 4.320 -1.650 0.000 0.277 429 A C 1.720 178.979 177.584 -0.542 0.000 1.301 429 A CA -0.336 51.055 52.037 -1.078 0.000 0.935 429 A CB 0.029 17.898 19.000 -1.885 0.000 1.093 429 A HN 0.524 nan 8.150 nan 0.000 0.519 430 R N 0.544 120.868 120.500 -0.294 0.000 2.328 430 R HA -0.098 3.252 4.340 -1.650 0.000 0.207 430 R C 0.609 176.859 176.300 -0.083 0.000 1.056 430 R CA 1.243 57.247 56.100 -0.160 0.000 1.016 430 R CB 0.010 30.265 30.300 -0.075 0.000 0.872 430 R HN 0.687 nan 8.270 nan 0.000 0.471 431 D N -0.997 119.389 120.400 -0.024 0.000 2.349 431 D HA -0.050 3.601 4.640 -1.650 0.000 0.214 431 D C 0.487 176.868 176.300 0.136 0.000 1.063 431 D CA -0.294 53.745 54.000 0.065 0.000 0.847 431 D CB -0.486 40.375 40.800 0.102 0.000 0.933 431 D HN -0.013 nan 8.370 nan 0.000 0.513 432 C N 1.319 120.711 119.300 0.153 0.000 2.679 432 C HA 0.403 3.873 4.460 -1.650 0.000 0.417 432 C C 1.832 176.996 174.990 0.290 0.000 1.302 432 C CA 1.000 60.194 59.018 0.292 0.000 1.973 432 C CB 0.018 27.992 27.740 0.390 0.000 2.715 432 C HN 0.597 nan 8.230 nan 0.000 0.628 433 T N -0.025 114.739 114.554 0.349 0.000 3.028 433 T HA 0.259 3.619 4.350 -1.650 0.000 0.262 433 T C 0.249 175.127 174.700 0.295 0.000 0.916 433 T CA 0.589 62.910 62.100 0.368 0.000 0.873 433 T CB -0.177 68.827 68.868 0.227 0.000 1.232 433 T HN 0.884 nan 8.240 nan 0.000 0.529 434 T N -1.500 113.214 114.554 0.266 0.000 2.887 434 T HA 0.829 4.189 4.350 -1.650 0.000 0.292 434 T C 1.425 176.221 174.700 0.160 0.000 1.087 434 T CA -0.251 61.959 62.100 0.184 0.000 1.009 434 T CB 1.419 70.400 68.868 0.189 0.000 1.203 434 T HN 0.086 nan 8.240 nan 0.000 0.518 435 A N -0.071 122.823 122.820 0.124 0.000 1.930 435 A HA -0.023 3.307 4.320 -1.650 0.000 0.217 435 A C 1.988 179.497 177.584 -0.124 0.000 1.175 435 A CA 1.677 53.730 52.037 0.025 0.000 0.627 435 A CB -1.409 17.678 19.000 0.144 0.000 0.815 435 A HN 0.981 nan 8.150 nan 0.000 0.443 436 H N -0.555 118.542 119.070 0.045 0.000 2.353 436 H HA -0.003 5.142 4.556 0.981 0.000 0.300 436 H C 2.375 177.710 175.328 0.013 0.000 1.090 436 H CA 1.467 57.522 56.048 0.012 0.000 1.327 436 H CB -0.433 29.435 29.762 0.177 0.000 1.383 436 H HN 0.474 nan 8.280 nan 0.000 0.508 437 G N 0.210 109.130 108.800 0.201 0.000 2.446 437 G HA2 -0.293 2.677 3.960 -1.650 0.000 0.217 437 G HA3 -0.293 2.677 3.960 -1.650 0.000 0.217 437 G C 1.650 176.688 174.900 0.230 0.000 1.168 437 G CA 1.147 46.364 45.100 0.196 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.551 438 M N -0.552 119.130 119.600 0.137 0.000 2.108 438 M HA 0.024 3.514 4.480 -1.650 0.000 0.261 438 M C 2.321 178.621 176.300 0.000 0.000 1.066 438 M CA 1.348 56.656 55.300 0.013 0.000 1.107 438 M CB -0.406 31.983 32.600 -0.353 0.000 1.356 438 M HN 0.314 nan 8.290 nan 0.000 0.406 439 F N 1.227 120.947 119.950 -0.384 0.000 2.126 439 F HA -0.291 3.311 4.527 -1.542 0.000 0.299 439 F C 2.119 177.814 175.800 -0.175 0.000 1.096 439 F CA 1.913 59.634 58.000 -0.464 0.000 1.255 439 F CB -0.247 38.149 39.000 -1.007 0.000 0.997 439 F HN 0.171 nan 8.300 nan 0.000 0.479 440 N N -0.304 118.251 118.700 -0.241 0.000 2.084 440 N HA -0.262 3.488 4.740 -1.650 0.000 0.190 440 N C 1.816 177.164 175.510 -0.269 0.000 1.030 440 N CA 2.128 54.998 53.050 -0.301 0.000 0.849 440 N CB -0.802 37.581 38.487 -0.174 0.000 1.012 440 N HN 0.490 nan 8.380 nan 0.000 0.423 441 Y N 0.454 120.709 120.300 -0.075 0.000 2.165 441 Y HA -0.079 3.477 4.550 -1.656 0.000 0.286 441 Y C 2.234 178.089 175.900 -0.075 0.000 1.155 441 Y CA 1.142 59.215 58.100 -0.047 0.000 1.164 441 Y CB -0.088 38.462 38.460 0.150 0.000 0.978 441 Y HN 0.123 nan 8.280 nan 0.000 0.513 442 I N -1.431 119.215 120.570 0.126 0.000 2.179 442 I HA -0.367 2.813 4.170 -1.650 0.000 0.242 442 I C 2.328 178.374 176.117 -0.118 0.000 1.088 442 I CA 1.018 62.326 61.300 0.014 0.000 1.357 442 I CB -0.586 37.399 38.000 -0.025 0.000 1.051 442 I HN 0.331 nan 8.210 nan 0.000 0.409 443 C N 0.939 120.046 119.300 -0.322 0.000 2.413 443 C HA -0.157 3.313 4.460 -1.650 0.000 0.276 443 C C 2.601 177.489 174.990 -0.170 0.000 1.236 443 C CA 0.937 59.760 59.018 -0.325 0.000 1.735 443 C CB -1.467 25.940 27.740 -0.554 0.000 2.031 443 C HN 0.557 nan 8.230 nan 0.000 0.474 444 N N -0.246 118.340 118.700 -0.190 0.000 2.223 444 N HA -0.134 3.616 4.740 -1.650 0.000 0.185 444 N C 1.431 176.859 175.510 -0.138 0.000 1.016 444 N CA 1.333 54.273 53.050 -0.183 0.000 0.863 444 N CB -0.772 37.540 38.487 -0.291 0.000 0.983 444 N HN 0.775 nan 8.380 nan 0.000 0.429 445 H N 0.129 119.067 119.070 -0.220 0.000 2.326 445 H HA 0.034 3.601 4.556 -1.650 0.000 0.301 445 H C 1.799 177.161 175.328 0.056 0.000 1.081 445 H CA 1.229 57.221 56.048 -0.094 0.000 1.334 445 H CB 0.168 29.915 29.762 -0.024 0.000 1.385 445 H HN -0.112 nan 8.280 nan 0.000 0.504 446 V N 1.080 121.131 119.914 0.228 0.000 2.392 446 V HA -0.252 2.878 4.120 -1.650 0.000 0.249 446 V C 2.460 178.632 176.094 0.129 0.000 1.059 446 V CA 2.234 64.625 62.300 0.151 0.000 1.051 446 V CB -0.498 31.337 31.823 0.020 0.000 0.658 446 V HN 0.416 nan 8.190 nan 0.000 0.455 447 K N -0.828 119.622 120.400 0.084 0.000 2.031 447 K HA -0.212 3.118 4.320 -1.650 0.000 0.205 447 K C 2.284 178.940 176.600 0.093 0.000 1.049 447 K CA 1.680 58.004 56.287 0.061 0.000 0.939 447 K CB -0.354 32.159 32.500 0.022 0.000 0.717 447 K HN 0.488 nan 8.250 nan 0.000 0.438 448 Y N 0.785 121.107 120.300 0.036 0.000 2.145 448 Y HA -0.210 3.349 4.550 -1.652 0.000 0.286 448 Y C 1.951 177.920 175.900 0.114 0.000 1.145 448 Y CA 1.846 59.996 58.100 0.083 0.000 1.148 448 Y CB -0.370 38.179 38.460 0.148 0.000 0.981 448 Y HN 0.171 nan 8.280 nan 0.000 0.507 449 A N -0.929 122.034 122.820 0.238 0.000 1.930 449 A HA -0.128 3.202 4.320 -1.650 0.000 0.217 449 A C 2.197 179.839 177.584 0.096 0.000 1.175 449 A CA 2.048 54.197 52.037 0.187 0.000 0.627 449 A CB -1.218 17.975 19.000 0.322 0.000 0.815 449 A HN 0.498 nan 8.150 nan 0.000 0.443 450 T N -0.376 114.233 114.554 0.092 0.000 2.777 450 T HA -0.106 3.254 4.350 -1.650 0.000 0.266 450 T C 1.029 175.735 174.700 0.011 0.000 1.040 450 T CA 0.957 63.099 62.100 0.071 0.000 1.141 450 T CB -0.561 68.347 68.868 0.066 0.000 0.868 450 T HN 0.749 nan 8.240 nan 0.000 0.444 451 N N 1.086 119.761 118.700 -0.042 0.000 2.708 451 N HA -0.276 3.474 4.740 -1.650 0.000 0.251 451 N C -0.684 174.798 175.510 -0.046 0.000 1.017 451 N CA 0.408 53.408 53.050 -0.082 0.000 0.742 451 N CB -0.723 37.677 38.487 -0.146 0.000 0.943 451 N HN 0.465 nan 8.380 nan 0.000 0.539 452 K N -2.520 117.866 120.400 -0.023 0.000 3.129 452 K HA -0.254 3.076 4.320 -1.650 0.000 0.273 452 K C 0.965 177.550 176.600 -0.025 0.000 1.123 452 K CA 0.794 57.068 56.287 -0.021 0.000 0.800 452 K CB -1.815 30.669 32.500 -0.026 0.000 1.238 452 K HN 0.830 nan 8.250 nan 0.000 0.492 453 G N 0.572 109.364 108.800 -0.013 0.000 2.284 453 G HA2 -0.328 2.643 3.960 -1.650 0.000 0.216 453 G HA3 -0.328 2.643 3.960 -1.650 0.000 0.216 453 G C -0.099 174.793 174.900 -0.014 0.000 1.009 453 G CA 0.119 45.211 45.100 -0.014 0.000 0.625 453 G HN 0.464 nan 8.290 nan 0.000 0.501 454 N N 1.591 120.271 118.700 -0.034 0.000 3.034 454 N HA 0.448 4.198 4.740 -1.650 0.000 0.265 454 N C 0.677 176.166 175.510 -0.035 0.000 1.166 454 N CA -0.491 52.523 53.050 -0.060 0.000 1.081 454 N CB -0.189 38.255 38.487 -0.070 0.000 1.378 454 N HN 0.374 nan 8.380 nan 0.000 0.520 455 L N 2.221 123.455 121.223 0.019 0.000 2.543 455 L HA 0.069 3.419 4.340 -1.650 0.000 0.285 455 L C 0.586 177.584 176.870 0.214 0.000 1.236 455 L CA 0.493 55.423 54.840 0.150 0.000 0.871 455 L CB 0.207 42.459 42.059 0.322 0.000 1.121 455 L HN 0.386 nan 8.230 nan 0.000 0.501 456 R N 1.742 122.370 120.500 0.213 0.000 2.532 456 R HA 0.341 3.691 4.340 -1.650 0.000 0.297 456 R C -0.733 175.733 176.300 0.277 0.000 0.984 456 R CA -0.623 55.620 56.100 0.238 0.000 0.884 456 R CB 2.067 32.373 30.300 0.010 0.000 1.182 456 R HN 0.575 nan 8.270 nan 0.000 0.442 457 S N 1.431 117.293 115.700 0.270 0.000 2.568 457 S HA 0.472 3.952 4.470 -1.650 0.000 0.282 457 S C -0.187 174.463 174.600 0.082 0.000 1.338 457 S CA -0.061 58.193 58.200 0.091 0.000 1.045 457 S CB 1.156 64.355 63.200 -0.003 0.000 0.873 457 S HN 0.714 nan 8.310 nan 0.000 0.516 458 A N 2.175 124.995 122.820 -0.001 0.000 2.601 458 A HA 0.794 4.125 4.320 -1.650 0.000 0.291 458 A C -1.412 176.150 177.584 -0.036 0.000 1.075 458 A CA -0.644 51.325 52.037 -0.113 0.000 0.671 458 A CB 1.095 19.994 19.000 -0.169 0.000 1.277 458 A HN 0.791 nan 8.150 nan 0.000 0.417 459 I N 0.373 120.906 120.570 -0.061 0.000 2.692 459 I HA 0.627 3.808 4.170 -1.650 0.000 0.293 459 I C -1.231 174.961 176.117 0.124 0.000 1.200 459 I CA -0.100 61.300 61.300 0.167 0.000 1.036 459 I CB 2.383 40.450 38.000 0.111 0.000 1.258 459 I HN 0.617 nan 8.210 nan 0.000 0.421 460 T N 7.871 122.558 114.554 0.222 0.000 2.792 460 T HA 0.573 3.933 4.350 -1.650 0.000 0.280 460 T C -0.378 174.138 174.700 -0.307 0.000 0.990 460 T CA -0.248 61.839 62.100 -0.021 0.000 0.960 460 T CB 0.926 69.819 68.868 0.042 0.000 0.939 460 T HN 0.302 nan 8.240 nan 0.000 0.439 461 I N 4.266 124.558 120.570 -0.462 0.000 2.354 461 I HA 0.394 3.574 4.170 -1.650 0.000 0.286 461 I C -0.329 175.446 176.117 -0.572 0.000 1.007 461 I CA -0.675 60.367 61.300 -0.430 0.000 1.167 461 I CB 0.575 38.316 38.000 -0.433 0.000 1.320 461 I HN 0.463 nan 8.210 nan 0.000 0.458 462 F N 6.533 126.398 119.950 -0.141 0.000 2.352 462 F HA 0.379 3.923 4.527 -1.638 0.000 0.304 462 F C -1.808 173.832 175.800 -0.267 0.000 1.215 462 F CA -2.134 55.691 58.000 -0.292 0.000 1.121 462 F CB -0.340 38.493 39.000 -0.278 0.000 1.329 462 F HN 0.226 nan 8.300 nan 0.000 0.528 463 P HA -0.014 nan 4.420 nan 0.000 0.264 463 P C -1.030 176.200 177.300 -0.118 0.000 1.183 463 P CA -0.057 62.854 63.100 -0.316 0.000 0.763 463 P CB 0.174 31.528 31.700 -0.577 0.000 0.807 464 Q N 3.171 122.875 119.800 -0.161 0.000 2.492 464 Q HA 0.114 3.464 4.340 -1.650 0.000 0.238 464 Q C 0.176 176.057 176.000 -0.198 0.000 1.045 464 Q CA -0.500 55.029 55.803 -0.457 0.000 0.934 464 Q CB 0.754 28.923 28.738 -0.948 0.000 1.276 464 Q HN 0.335 nan 8.270 nan 0.000 0.521 465 R N 0.286 120.672 120.500 -0.190 0.000 2.643 465 R HA 0.045 3.395 4.340 -1.650 0.000 0.270 465 R C 0.202 176.464 176.300 -0.064 0.000 1.061 465 R CA 0.914 56.984 56.100 -0.051 0.000 1.107 465 R CB 0.600 30.875 30.300 -0.041 0.000 0.999 465 R HN 0.990 nan 8.270 nan 0.000 0.460 466 T N -1.240 113.314 114.554 0.001 0.000 3.478 466 T HA 0.001 3.361 4.350 -1.650 0.000 0.223 466 T C 0.897 175.601 174.700 0.007 0.000 0.958 466 T CA 0.255 62.345 62.100 -0.017 0.000 1.324 466 T CB -0.138 68.706 68.868 -0.039 0.000 1.262 466 T HN 0.733 nan 8.240 nan 0.000 0.379 467 D N 0.936 121.363 120.400 0.046 0.000 2.431 467 D HA 0.263 3.913 4.640 -1.650 0.000 0.213 467 D C 1.620 177.978 176.300 0.097 0.000 1.130 467 D CA 0.670 54.711 54.000 0.070 0.000 0.834 467 D CB -0.021 40.833 40.800 0.090 0.000 0.985 467 D HN 0.848 nan 8.370 nan 0.000 0.504 468 G N 1.591 110.450 108.800 0.099 0.000 2.245 468 G HA2 -0.374 2.596 3.960 -1.650 0.000 0.264 468 G HA3 -0.374 2.596 3.960 -1.650 0.000 0.264 468 G C 1.081 176.035 174.900 0.089 0.000 0.985 468 G CA 0.593 45.741 45.100 0.079 0.000 0.625 468 G HN 0.462 nan 8.290 nan 0.000 0.536 469 K N -0.345 120.142 120.400 0.144 0.000 2.374 469 K HA 0.245 3.575 4.320 -1.650 0.000 0.196 469 K C 0.508 177.012 176.600 -0.161 0.000 1.023 469 K CA 0.366 56.666 56.287 0.022 0.000 1.103 469 K CB 0.279 32.777 32.500 -0.004 0.000 0.848 469 K HN 0.547 nan 8.250 nan 0.000 0.528 470 H N 0.077 119.158 119.070 0.018 0.000 2.562 470 H HA 0.190 3.756 4.556 -1.651 0.000 0.249 470 H C -1.151 174.177 175.328 -0.000 0.000 1.195 470 H CA -0.922 55.120 56.048 -0.009 0.000 0.938 470 H CB 0.062 29.838 29.762 0.024 0.000 1.891 470 H HN -0.018 nan 8.280 nan 0.000 0.595 471 D N 0.421 120.874 120.400 0.088 0.000 2.424 471 D HA 0.056 3.706 4.640 -1.650 0.000 0.244 471 D C -0.122 176.208 176.300 0.050 0.000 1.134 471 D CA 0.313 54.384 54.000 0.119 0.000 0.881 471 D CB 0.518 41.365 40.800 0.078 0.000 1.191 471 D HN 0.113 nan 8.370 nan 0.000 0.445 472 F N 2.356 122.336 119.950 0.051 0.000 2.394 472 F HA 0.442 3.974 4.527 -1.657 0.000 0.340 472 F C 0.916 176.737 175.800 0.034 0.000 1.105 472 F CA -0.250 57.765 58.000 0.025 0.000 1.124 472 F CB 0.863 39.889 39.000 0.044 0.000 1.145 472 F HN -0.108 nan 8.300 nan 0.000 0.505 473 R N 1.733 122.326 120.500 0.155 0.000 2.668 473 R HA 0.537 3.887 4.340 -1.650 0.000 0.272 473 R C -1.831 174.593 176.300 0.207 0.000 1.019 473 R CA -0.934 55.266 56.100 0.167 0.000 0.894 473 R CB 2.114 32.502 30.300 0.147 0.000 1.228 473 R HN 0.355 nan 8.270 nan 0.000 0.460 474 V N 2.931 122.953 119.914 0.181 0.000 2.293 474 V HA 0.155 3.285 4.120 -1.650 0.000 0.275 474 V C 0.335 176.590 176.094 0.269 0.000 1.021 474 V CA -0.550 61.857 62.300 0.178 0.000 0.815 474 V CB 1.077 32.938 31.823 0.063 0.000 1.025 474 V HN 0.738 nan 8.190 nan 0.000 0.448 475 W N 2.313 123.660 121.300 0.078 0.000 2.392 475 W HA -0.069 3.617 4.660 -1.625 0.000 0.279 475 W C 1.112 177.649 176.519 0.031 0.000 1.225 475 W CA 0.022 57.505 57.345 0.230 0.000 1.233 475 W CB -0.750 29.020 29.460 0.517 0.000 1.122 475 W HN 0.516 nan 8.180 nan 0.000 0.561 476 N N -0.041 118.655 118.700 -0.006 0.000 2.416 476 N HA 0.008 3.758 4.740 -1.650 0.000 0.246 476 N C 1.329 176.636 175.510 -0.339 0.000 1.260 476 N CA 0.932 53.619 53.050 -0.605 0.000 0.897 476 N CB 0.609 38.900 38.487 -0.326 0.000 1.110 476 N HN -0.090 nan 8.380 nan 0.000 0.439 477 S N 0.193 115.671 115.700 -0.371 0.000 2.470 477 S HA 0.030 3.510 4.470 -1.650 0.000 0.225 477 S C 0.278 174.764 174.600 -0.189 0.000 1.006 477 S CA 0.465 58.550 58.200 -0.192 0.000 0.934 477 S CB 0.115 63.249 63.200 -0.111 0.000 0.778 477 S HN 0.636 nan 8.310 nan 0.000 0.517 478 Q N -0.653 119.012 119.800 -0.227 0.000 2.416 478 Q HA 0.486 3.836 4.340 -1.650 0.000 0.281 478 Q C 0.013 175.857 176.000 -0.259 0.000 1.067 478 Q CA -0.534 55.131 55.803 -0.230 0.000 0.809 478 Q CB 1.969 30.607 28.738 -0.165 0.000 1.418 478 Q HN 0.102 nan 8.270 nan 0.000 0.411 479 L N 0.647 121.713 121.223 -0.261 0.000 2.191 479 L HA 0.037 3.387 4.340 -1.650 0.000 0.212 479 L C 0.459 177.165 176.870 -0.274 0.000 1.103 479 L CA 1.307 56.008 54.840 -0.231 0.000 0.769 479 L CB 0.000 41.919 42.059 -0.233 0.000 0.908 479 L HN 0.464 nan 8.230 nan 0.000 0.438 480 I N -0.177 120.142 120.570 -0.418 0.000 2.497 480 I HA 0.347 3.528 4.170 -1.650 0.000 0.284 480 I C -0.529 174.967 176.117 -1.035 0.000 1.060 480 I CA -0.336 60.574 61.300 -0.651 0.000 1.071 480 I CB 1.612 39.185 38.000 -0.712 0.000 1.216 480 I HN 0.020 nan 8.210 nan 0.000 0.442 481 R N 4.338 124.390 120.500 -0.747 0.000 2.707 481 R HA 0.494 3.844 4.340 -1.650 0.000 0.272 481 R C -1.593 174.469 176.300 -0.397 0.000 1.011 481 R CA -1.050 54.687 56.100 -0.604 0.000 0.893 481 R CB 2.576 32.742 30.300 -0.223 0.000 1.233 481 R HN 0.375 nan 8.270 nan 0.000 0.464 482 Y N 0.520 120.819 120.300 -0.003 0.000 2.304 482 Y HA 0.359 3.920 4.550 -1.649 0.000 0.327 482 Y C 1.022 176.971 175.900 0.081 0.000 1.209 482 Y CA -0.579 57.580 58.100 0.098 0.000 1.299 482 Y CB 1.054 39.651 38.460 0.228 0.000 1.249 482 Y HN 0.611 nan 8.280 nan 0.000 0.519 483 A N 1.756 124.715 122.820 0.231 0.000 2.366 483 A HA 0.592 3.922 4.320 -1.650 0.000 0.249 483 A C 0.415 177.872 177.584 -0.212 0.000 1.084 483 A CA 0.239 52.254 52.037 -0.037 0.000 0.794 483 A CB -0.127 18.850 19.000 -0.038 0.000 1.034 483 A HN 0.885 nan 8.150 nan 0.000 0.491 484 G N -0.270 108.284 108.800 -0.411 0.000 2.643 484 G HA2 0.596 3.566 3.960 -1.650 0.000 0.305 484 G HA3 0.596 3.566 3.960 -1.650 0.000 0.305 484 G C -1.405 173.246 174.900 -0.415 0.000 1.387 484 G CA -0.305 44.615 45.100 -0.301 0.000 0.982 484 G HN 0.549 nan 8.290 nan 0.000 0.501 485 Y N 0.563 120.884 120.300 0.035 0.000 2.442 485 Y HA 0.477 4.036 4.550 -1.652 0.000 0.344 485 Y C 0.375 176.273 175.900 -0.003 0.000 0.976 485 Y CA -1.194 56.920 58.100 0.022 0.000 1.040 485 Y CB 2.236 40.708 38.460 0.020 0.000 1.228 485 Y HN 0.314 nan 8.280 nan 0.000 0.451 486 K N 3.216 123.703 120.400 0.146 0.000 2.276 486 K HA 0.302 3.632 4.320 -1.650 0.000 0.283 486 K C -0.482 176.157 176.600 0.064 0.000 1.044 486 K CA -0.505 55.827 56.287 0.075 0.000 0.944 486 K CB 0.868 33.397 32.500 0.047 0.000 1.012 486 K HN 0.656 nan 8.250 nan 0.000 0.472 487 Q N 2.267 122.089 119.800 0.037 0.000 2.195 487 Q HA 0.165 3.515 4.340 -1.650 0.000 0.250 487 Q C -1.712 174.289 176.000 0.003 0.000 0.988 487 Q CA -2.095 53.715 55.803 0.013 0.000 0.911 487 Q CB 0.767 29.506 28.738 0.003 0.000 1.258 487 Q HN 0.281 nan 8.270 nan 0.000 0.475 488 P HA -0.284 nan 4.420 nan 0.000 0.214 488 P C 0.919 178.216 177.300 -0.005 0.000 1.169 488 P CA 1.570 64.664 63.100 -0.009 0.000 0.908 488 P CB 0.034 31.725 31.700 -0.016 0.000 0.791 489 D N -1.025 119.371 120.400 -0.006 0.000 2.218 489 D HA -0.224 3.426 4.640 -1.650 0.000 0.194 489 D C 1.475 177.775 176.300 -0.000 0.000 1.007 489 D CA 2.245 56.242 54.000 -0.004 0.000 0.879 489 D CB -0.627 40.170 40.800 -0.005 0.000 0.918 489 D HN 0.333 nan 8.370 nan 0.000 0.449 490 G N -0.554 108.248 108.800 0.002 0.000 2.229 490 G HA2 -0.226 2.744 3.960 -1.650 0.000 0.189 490 G HA3 -0.226 2.744 3.960 -1.650 0.000 0.189 490 G C 0.488 175.393 174.900 0.007 0.000 1.000 490 G CA 0.733 45.836 45.100 0.006 0.000 0.663 490 G HN 0.749 nan 8.290 nan 0.000 0.493 491 S N -0.323 115.380 115.700 0.005 0.000 2.625 491 S HA 0.709 4.189 4.470 -1.650 0.000 0.262 491 S C 0.064 174.667 174.600 0.006 0.000 1.223 491 S CA 0.674 58.875 58.200 0.003 0.000 0.993 491 S CB 1.541 64.740 63.200 -0.002 0.000 1.051 491 S HN 0.627 nan 8.310 nan 0.000 0.562 492 T N 1.630 116.181 114.554 -0.004 0.000 2.879 492 T HA 0.456 3.817 4.350 -1.650 0.000 0.290 492 T C -1.056 173.631 174.700 -0.022 0.000 0.993 492 T CA -0.635 61.464 62.100 -0.002 0.000 0.975 492 T CB 1.164 70.021 68.868 -0.018 0.000 0.981 492 T HN 0.586 nan 8.240 nan 0.000 0.439 493 L N 3.709 124.953 121.223 0.034 0.000 2.282 493 L HA 0.684 4.035 4.340 -1.650 0.000 0.288 493 L C 0.759 177.661 176.870 0.054 0.000 1.033 493 L CA 1.033 55.898 54.840 0.040 0.000 0.807 493 L CB 0.166 42.282 42.059 0.095 0.000 1.209 493 L HN 0.998 nan 8.230 nan 0.000 0.423 494 G N 5.388 114.114 108.800 -0.123 0.000 2.503 494 G HA2 -0.223 2.747 3.960 -1.650 0.000 0.235 494 G HA3 -0.223 2.747 3.960 -1.650 0.000 0.235 494 G C -0.627 173.980 174.900 -0.489 0.000 1.179 494 G CA 0.028 45.016 45.100 -0.185 0.000 0.944 494 G HN 0.677 nan 8.290 nan 0.000 0.580 495 D N 1.763 122.080 120.400 -0.138 0.000 2.412 495 D HA 0.575 4.225 4.640 -1.650 0.000 0.224 495 D C -1.111 175.188 176.300 -0.002 0.000 1.093 495 D CA -1.952 52.038 54.000 -0.017 0.000 0.850 495 D CB 1.485 42.551 40.800 0.444 0.000 1.046 495 D HN -0.024 nan 8.370 nan 0.000 0.507 496 P HA -0.123 nan 4.420 nan 0.000 0.218 496 P C 0.927 178.259 177.300 0.053 0.000 1.146 496 P CA 1.010 64.109 63.100 -0.002 0.000 0.813 496 P CB 0.293 31.988 31.700 -0.008 0.000 0.778 497 A N -0.668 122.215 122.820 0.104 0.000 2.121 497 A HA -0.134 3.196 4.320 -1.650 0.000 0.218 497 A C 1.762 179.418 177.584 0.120 0.000 1.154 497 A CA 1.401 53.513 52.037 0.125 0.000 0.679 497 A CB -0.802 18.302 19.000 0.172 0.000 0.795 497 A HN 0.178 nan 8.150 nan 0.000 0.458 498 N N -0.706 118.060 118.700 0.110 0.000 2.184 498 N HA 0.089 3.840 4.740 -1.650 0.000 0.206 498 N C 1.305 176.852 175.510 0.062 0.000 1.151 498 N CA 0.391 53.505 53.050 0.107 0.000 0.878 498 N CB 0.455 39.014 38.487 0.119 0.000 1.014 498 N HN 0.175 nan 8.380 nan 0.000 0.512 499 V N 1.960 121.886 119.914 0.020 0.000 2.233 499 V HA -0.353 2.777 4.120 -1.650 0.000 0.252 499 V C 2.721 178.798 176.094 -0.029 0.000 1.063 499 V CA 2.218 64.508 62.300 -0.017 0.000 1.032 499 V CB -0.539 31.285 31.823 0.001 0.000 0.645 499 V HN 0.405 nan 8.190 nan 0.000 0.446 500 Q N -1.098 118.687 119.800 -0.025 0.000 2.061 500 Q HA -0.273 3.077 4.340 -1.650 0.000 0.204 500 Q C 2.136 178.006 176.000 -0.217 0.000 0.984 500 Q CA 2.492 58.227 55.803 -0.114 0.000 0.846 500 Q CB -0.299 28.375 28.738 -0.106 0.000 0.902 500 Q HN 0.626 nan 8.270 nan 0.000 0.421 501 F N 0.958 120.716 119.950 -0.320 0.000 2.146 501 F HA -0.124 3.409 4.527 -1.657 0.000 0.298 501 F C 2.117 177.810 175.800 -0.178 0.000 1.096 501 F CA 1.916 59.717 58.000 -0.331 0.000 1.275 501 F CB -0.558 38.334 39.000 -0.179 0.000 1.008 501 F HN 0.031 nan 8.300 nan 0.000 0.480 502 T N 0.107 114.615 114.554 -0.078 0.000 2.849 502 T HA -0.206 3.154 4.350 -1.650 0.000 0.270 502 T C 1.691 176.349 174.700 -0.069 0.000 1.066 502 T CA 1.789 63.825 62.100 -0.106 0.000 1.130 502 T CB -0.324 68.451 68.868 -0.156 0.000 0.864 502 T HN 0.438 nan 8.240 nan 0.000 0.481 503 E N 0.528 120.661 120.200 -0.112 0.000 2.051 503 E HA 0.040 3.400 4.350 -1.650 0.000 0.189 503 E C 2.201 178.721 176.600 -0.133 0.000 0.979 503 E CA 0.700 57.053 56.400 -0.078 0.000 0.803 503 E CB -0.183 29.465 29.700 -0.086 0.000 0.761 503 E HN 0.453 nan 8.360 nan 0.000 0.451 504 I N 1.037 121.458 120.570 -0.249 0.000 2.335 504 I HA -0.330 2.850 4.170 -1.650 0.000 0.251 504 I C 2.286 178.266 176.117 -0.229 0.000 1.129 504 I CA 0.683 61.844 61.300 -0.232 0.000 1.402 504 I CB -0.338 37.497 38.000 -0.275 0.000 1.069 504 I HN 0.261 nan 8.210 nan 0.000 0.424 505 C N 0.525 119.621 119.300 -0.341 0.000 2.457 505 C HA -0.046 3.424 4.460 -1.650 0.000 0.278 505 C C 2.721 177.747 174.990 0.060 0.000 1.309 505 C CA 0.241 59.125 59.018 -0.223 0.000 1.735 505 C CB -0.666 26.850 27.740 -0.373 0.000 1.992 505 C HN 0.429 nan 8.230 nan 0.000 0.493 506 I N 0.973 121.608 120.570 0.109 0.000 2.179 506 I HA -0.275 2.905 4.170 -1.650 0.000 0.242 506 I C 2.820 178.948 176.117 0.018 0.000 1.088 506 I CA 1.819 63.187 61.300 0.114 0.000 1.357 506 I CB -0.720 37.338 38.000 0.096 0.000 1.051 506 I HN 0.465 nan 8.210 nan 0.000 0.409 507 Q N 0.682 120.464 119.800 -0.030 0.000 2.226 507 Q HA -0.288 3.062 4.340 -1.650 0.000 0.204 507 Q C 2.071 178.031 176.000 -0.067 0.000 0.975 507 Q CA 1.519 57.282 55.803 -0.066 0.000 0.866 507 Q CB 0.006 28.680 28.738 -0.107 0.000 0.915 507 Q HN 0.353 nan 8.270 nan 0.000 0.440 508 Q N -1.006 118.767 119.800 -0.045 0.000 2.432 508 Q HA 0.106 3.456 4.340 -1.650 0.000 0.205 508 Q C 0.852 176.840 176.000 -0.019 0.000 0.945 508 Q CA 1.249 57.034 55.803 -0.031 0.000 0.924 508 Q CB 0.509 29.227 28.738 -0.034 0.000 1.016 508 Q HN 0.589 nan 8.270 nan 0.000 0.503 509 G N -1.666 107.137 108.800 0.005 0.000 2.421 509 G HA2 -0.218 2.752 3.960 -1.650 0.000 0.188 509 G HA3 -0.218 2.752 3.960 -1.650 0.000 0.188 509 G C -0.556 174.376 174.900 0.054 0.000 1.001 509 G CA -0.333 44.770 45.100 0.005 0.000 0.693 509 G HN 0.264 nan 8.290 nan 0.000 0.479 510 W N 4.327 125.571 121.300 -0.095 0.000 2.417 510 W HA 0.503 4.170 4.660 -1.656 0.000 0.332 510 W C 0.519 177.016 176.519 -0.038 0.000 1.413 510 W CA -0.048 57.254 57.345 -0.073 0.000 1.299 510 W CB 0.414 29.828 29.460 -0.078 0.000 1.304 510 W HN 0.073 nan 8.180 nan 0.000 0.565 511 K N 6.855 126.940 120.400 -0.524 0.000 2.111 511 K HA 0.348 3.679 4.320 -1.650 0.000 0.249 511 K C 0.371 176.356 176.600 -1.025 0.000 1.157 511 K CA -0.275 55.677 56.287 -0.559 0.000 1.048 511 K CB -0.278 32.026 32.500 -0.328 0.000 1.498 511 K HN 0.500 nan 8.250 nan 0.000 0.344 512 A N 3.670 125.825 122.820 -1.108 0.000 2.548 512 A HA 0.100 3.430 4.320 -1.650 0.000 0.247 512 A C -1.467 175.762 177.584 -0.591 0.000 1.067 512 A CA -0.984 50.334 52.037 -1.198 0.000 0.757 512 A CB 0.066 18.850 19.000 -0.360 0.000 0.996 512 A HN 0.447 nan 8.150 nan 0.000 0.504 513 P HA -0.036 nan 4.420 nan 0.000 0.225 513 P C 0.148 177.303 177.300 -0.242 0.000 1.156 513 P CA 0.205 63.181 63.100 -0.207 0.000 0.787 513 P CB 0.192 31.873 31.700 -0.032 0.000 0.802 514 R N -1.791 118.441 120.500 -0.447 0.000 3.418 514 R HA -0.092 3.258 4.340 -1.650 0.000 0.274 514 R C 0.497 176.631 176.300 -0.277 0.000 1.108 514 R CA 0.924 56.561 56.100 -0.772 0.000 0.741 514 R CB -2.840 27.140 30.300 -0.534 0.000 1.223 514 R HN 0.370 nan 8.270 nan 0.000 0.434 515 G N -0.641 108.179 108.800 0.034 0.000 2.509 515 G HA2 0.468 3.438 3.960 -1.650 0.000 0.328 515 G HA3 0.468 3.438 3.960 -1.650 0.000 0.328 515 G C 0.762 175.780 174.900 0.196 0.000 1.194 515 G CA -0.327 44.846 45.100 0.121 0.000 0.967 515 G HN 0.142 nan 8.290 nan 0.000 0.488 516 R N -0.440 120.122 120.500 0.102 0.000 2.081 516 R HA 0.034 3.384 4.340 -1.650 0.000 0.235 516 R C 0.199 176.336 176.300 -0.272 0.000 1.131 516 R CA 1.372 57.430 56.100 -0.070 0.000 0.960 516 R CB -0.329 29.927 30.300 -0.074 0.000 0.856 516 R HN 0.351 nan 8.270 nan 0.000 0.436 517 F N 1.235 121.221 119.950 0.061 0.000 2.449 517 F HA 0.307 3.843 4.527 -1.652 0.000 0.329 517 F C -0.981 174.878 175.800 0.099 0.000 1.245 517 F CA -1.132 56.724 58.000 -0.241 0.000 1.193 517 F CB 0.848 39.459 39.000 -0.648 0.000 1.425 517 F HN -0.153 nan 8.300 nan 0.000 0.544 518 D N 1.563 122.230 120.400 0.446 0.000 2.313 518 D HA 0.195 3.845 4.640 -1.650 0.000 0.239 518 D C 0.030 176.646 176.300 0.526 0.000 1.142 518 D CA -0.078 54.227 54.000 0.508 0.000 0.847 518 D CB 1.974 43.129 40.800 0.590 0.000 1.082 518 D HN -0.006 nan 8.370 nan 0.000 0.480 519 V N 4.080 124.254 119.914 0.433 0.000 2.450 519 V HA -0.030 3.101 4.120 -1.650 0.000 0.281 519 V C 1.028 177.165 176.094 0.072 0.000 1.019 519 V CA -0.156 62.258 62.300 0.189 0.000 1.062 519 V CB -0.191 31.703 31.823 0.118 0.000 0.979 519 V HN 0.382 nan 8.190 nan 0.000 0.477 520 L N 8.746 129.906 121.223 -0.105 0.000 2.482 520 L HA 0.265 3.615 4.340 -1.650 0.000 0.273 520 L C -1.639 175.012 176.870 -0.366 0.000 1.228 520 L CA -1.021 53.595 54.840 -0.374 0.000 0.827 520 L CB 0.469 42.413 42.059 -0.193 0.000 1.099 520 L HN 0.479 nan 8.230 nan 0.000 0.494 521 P HA 0.286 nan 4.420 nan 0.000 0.283 521 P C -1.202 176.023 177.300 -0.126 0.000 1.271 521 P CA -0.639 62.241 63.100 -0.366 0.000 0.841 521 P CB 1.187 32.510 31.700 -0.628 0.000 1.122 522 L N 1.209 122.443 121.223 0.017 0.000 2.350 522 L HA 0.373 3.723 4.340 -1.650 0.000 0.275 522 L C 0.655 177.607 176.870 0.138 0.000 1.099 522 L CA -0.561 54.352 54.840 0.122 0.000 0.808 522 L CB 0.491 42.653 42.059 0.171 0.000 1.149 522 L HN 0.236 nan 8.230 nan 0.000 0.442 523 L N 5.289 126.618 121.223 0.177 0.000 2.337 523 L HA 0.461 3.812 4.340 -1.650 0.000 0.269 523 L C -0.912 175.952 176.870 -0.011 0.000 1.018 523 L CA -0.379 54.484 54.840 0.038 0.000 0.876 523 L CB 0.797 42.908 42.059 0.086 0.000 1.236 523 L HN 0.529 nan 8.230 nan 0.000 0.436 524 L N 4.013 125.230 121.223 -0.010 0.000 2.295 524 L HA 0.474 3.824 4.340 -1.650 0.000 0.285 524 L C -0.159 176.611 176.870 -0.167 0.000 1.035 524 L CA -0.328 54.475 54.840 -0.061 0.000 0.806 524 L CB 1.785 43.799 42.059 -0.075 0.000 1.214 524 L HN 0.545 nan 8.230 nan 0.000 0.426 525 Q N 2.889 122.592 119.800 -0.163 0.000 2.333 525 Q HA 0.722 4.072 4.340 -1.650 0.000 0.268 525 Q C -1.438 174.398 176.000 -0.273 0.000 1.007 525 Q CA -0.591 55.077 55.803 -0.224 0.000 0.810 525 Q CB 2.130 30.802 28.738 -0.110 0.000 1.264 525 Q HN 0.786 nan 8.270 nan 0.000 0.452 526 A N 4.128 126.703 122.820 -0.408 0.000 2.355 526 A HA 0.471 3.801 4.320 -1.650 0.000 0.317 526 A C -0.150 176.900 177.584 -0.890 0.000 1.094 526 A CA -0.545 50.958 52.037 -0.890 0.000 0.764 526 A CB 0.964 19.709 19.000 -0.426 0.000 1.230 526 A HN 0.995 nan 8.150 nan 0.000 0.448 527 N N 0.585 118.426 118.700 -1.432 0.000 2.727 527 N HA -0.227 3.523 4.740 -1.650 0.000 0.249 527 N C 1.097 176.447 175.510 -0.267 0.000 1.048 527 N CA 2.187 54.931 53.050 -0.510 0.000 0.714 527 N CB -0.891 37.489 38.487 -0.178 0.000 0.959 527 N HN 2.125 nan 8.380 nan 0.000 0.544 528 G N -1.364 107.273 108.800 -0.272 0.000 2.189 528 G HA2 -0.378 2.592 3.960 -1.650 0.000 0.267 528 G HA3 -0.378 2.592 3.960 -1.650 0.000 0.267 528 G C 0.486 175.323 174.900 -0.105 0.000 0.975 528 G CA 0.691 45.695 45.100 -0.160 0.000 0.644 528 G HN 0.573 nan 8.290 nan 0.000 0.537 529 N N 1.049 119.641 118.700 -0.180 0.000 2.263 529 N HA 0.284 4.034 4.740 -1.650 0.000 0.239 529 N C -0.123 175.263 175.510 -0.208 0.000 1.317 529 N CA 0.127 53.098 53.050 -0.132 0.000 0.909 529 N CB 0.149 38.556 38.487 -0.133 0.000 1.171 529 N HN 0.258 nan 8.380 nan 0.000 0.492 530 D N 0.848 121.140 120.400 -0.181 0.000 2.345 530 D HA 0.190 3.840 4.640 -1.650 0.000 0.247 530 D C -1.941 174.081 176.300 -0.463 0.000 1.108 530 D CA -0.679 53.096 54.000 -0.376 0.000 0.894 530 D CB 0.331 41.006 40.800 -0.209 0.000 1.203 530 D HN 0.255 nan 8.370 nan 0.000 0.430 531 P HA 0.069 nan 4.420 nan 0.000 0.269 531 P C -0.820 176.234 177.300 -0.410 0.000 1.209 531 P CA -0.092 62.584 63.100 -0.706 0.000 0.776 531 P CB 0.913 31.762 31.700 -1.419 0.000 0.876 532 E N 1.289 121.343 120.200 -0.244 0.000 2.256 532 E HA 0.467 3.827 4.350 -1.650 0.000 0.267 532 E C -0.470 175.965 176.600 -0.274 0.000 0.892 532 E CA -1.007 55.251 56.400 -0.237 0.000 0.775 532 E CB 1.744 31.335 29.700 -0.182 0.000 1.207 532 E HN 0.378 nan 8.360 nan 0.000 0.420 533 L N 2.407 123.343 121.223 -0.478 0.000 2.357 533 L HA 0.516 3.866 4.340 -1.650 0.000 0.273 533 L C -0.901 175.452 176.870 -0.861 0.000 1.080 533 L CA -0.313 54.273 54.840 -0.423 0.000 0.803 533 L CB 0.348 42.242 42.059 -0.275 0.000 1.174 533 L HN 0.474 nan 8.230 nan 0.000 0.443 534 F N 0.328 120.102 119.950 -0.294 0.000 2.628 534 F HA 0.300 3.175 4.527 -2.753 0.000 0.309 534 F C -0.270 175.361 175.800 -0.282 0.000 1.108 534 F CA -0.794 56.921 58.000 -0.476 0.000 0.971 534 F CB 1.848 40.320 39.000 -0.880 0.000 1.279 534 F HN 0.255 nan 8.300 nan 0.000 0.441 535 Q N 2.849 122.609 119.800 -0.066 0.000 2.303 535 Q HA 0.555 3.905 4.340 -1.650 0.000 0.257 535 Q C -0.706 175.426 176.000 0.220 0.000 0.941 535 Q CA -0.223 55.625 55.803 0.075 0.000 0.931 535 Q CB 0.923 29.719 28.738 0.097 0.000 1.215 535 Q HN 0.575 nan 8.270 nan 0.000 0.437 536 I N 6.592 127.313 120.570 0.251 0.000 2.683 536 I HA 0.061 3.241 4.170 -1.650 0.000 0.286 536 I C -1.814 174.428 176.117 0.209 0.000 1.175 536 I CA -1.628 59.843 61.300 0.285 0.000 1.429 536 I CB 0.458 38.536 38.000 0.131 0.000 1.371 536 I HN 0.529 nan 8.210 nan 0.000 0.569 537 P HA 0.011 nan 4.420 nan 0.000 0.258 537 P C -1.985 175.375 177.300 0.100 0.000 1.187 537 P CA -0.716 62.472 63.100 0.147 0.000 0.767 537 P CB 0.150 31.920 31.700 0.117 0.000 0.770 538 P HA -0.256 nan 4.420 nan 0.000 0.217 538 P C 1.389 178.727 177.300 0.063 0.000 1.151 538 P CA 1.468 64.618 63.100 0.082 0.000 0.849 538 P CB -0.221 31.530 31.700 0.085 0.000 0.787 539 E N -0.248 119.986 120.200 0.057 0.000 2.401 539 E HA -0.140 3.220 4.350 -1.650 0.000 0.199 539 E C 1.523 178.144 176.600 0.035 0.000 1.023 539 E CA 1.001 57.426 56.400 0.042 0.000 0.859 539 E CB -1.016 28.707 29.700 0.038 0.000 0.780 539 E HN 0.354 nan 8.360 nan 0.000 0.523 540 L N 0.821 122.068 121.223 0.039 0.000 2.607 540 L HA 0.161 3.511 4.340 -1.650 0.000 0.228 540 L C 0.369 177.256 176.870 0.029 0.000 1.123 540 L CA -0.127 54.730 54.840 0.028 0.000 0.890 540 L CB 0.781 42.851 42.059 0.017 0.000 1.103 540 L HN -0.133 nan 8.230 nan 0.000 0.468 541 V N 2.146 122.081 119.914 0.035 0.000 2.259 541 V HA 0.168 3.298 4.120 -1.650 0.000 0.267 541 V C -0.028 176.093 176.094 0.045 0.000 1.051 541 V CA -0.575 61.745 62.300 0.032 0.000 0.830 541 V CB 1.360 33.200 31.823 0.027 0.000 1.080 541 V HN 0.059 nan 8.190 nan 0.000 0.467 542 L N 5.382 126.633 121.223 0.047 0.000 2.418 542 L HA 0.414 3.764 4.340 -1.650 0.000 0.274 542 L C 0.144 177.037 176.870 0.037 0.000 1.135 542 L CA 0.818 55.676 54.840 0.030 0.000 0.870 542 L CB 0.151 42.222 42.059 0.020 0.000 1.154 542 L HN 0.637 nan 8.230 nan 0.000 0.462 543 E N 3.576 123.780 120.200 0.008 0.000 2.256 543 E HA 0.573 3.933 4.350 -1.650 0.000 0.267 543 E C -1.407 175.137 176.600 -0.093 0.000 0.892 543 E CA -1.013 55.393 56.400 0.010 0.000 0.775 543 E CB 2.489 32.235 29.700 0.077 0.000 1.207 543 E HN 0.404 nan 8.360 nan 0.000 0.420 544 V N 3.563 123.390 119.914 -0.145 0.000 2.378 544 V HA 0.318 3.449 4.120 -1.650 0.000 0.288 544 V C -2.238 173.822 176.094 -0.056 0.000 1.016 544 V CA -1.902 60.272 62.300 -0.210 0.000 0.840 544 V CB 1.340 32.828 31.823 -0.558 0.000 0.994 544 V HN 0.555 nan 8.190 nan 0.000 0.431 545 P HA 0.274 nan 4.420 nan 0.000 0.276 545 P C -0.769 176.568 177.300 0.061 0.000 1.235 545 P CA -0.187 62.910 63.100 -0.005 0.000 0.772 545 P CB 1.118 32.813 31.700 -0.008 0.000 0.871 546 I N 5.200 125.843 120.570 0.121 0.000 2.337 546 I HA 0.268 3.449 4.170 -1.650 0.000 0.291 546 I C 1.226 177.534 176.117 0.318 0.000 1.046 546 I CA -0.160 61.285 61.300 0.241 0.000 1.324 546 I CB -0.089 38.127 38.000 0.360 0.000 1.409 546 I HN 0.430 nan 8.210 nan 0.000 0.494 547 R N 5.375 126.044 120.500 0.282 0.000 2.795 547 R HA 0.477 3.827 4.340 -1.650 0.000 0.275 547 R C -0.968 175.421 176.300 0.149 0.000 0.981 547 R CA -0.710 55.572 56.100 0.304 0.000 0.917 547 R CB 1.944 32.375 30.300 0.218 0.000 1.202 547 R HN 0.542 nan 8.270 nan 0.000 0.469 548 H N 2.129 121.114 119.070 -0.142 0.000 2.482 548 H HA 0.307 3.873 4.556 -1.650 0.000 0.344 548 H C -1.784 173.278 175.328 -0.442 0.000 1.151 548 H CA -1.792 53.962 56.048 -0.490 0.000 1.300 548 H CB 2.122 31.413 29.762 -0.786 0.000 1.494 548 H HN 0.314 nan 8.280 nan 0.000 0.542 549 P HA 0.126 nan 4.420 nan 0.000 0.245 549 P C 0.083 177.205 177.300 -0.296 0.000 1.212 549 P CA 0.856 63.407 63.100 -0.915 0.000 0.774 549 P CB 0.496 31.381 31.700 -1.359 0.000 0.999 550 K N -2.644 117.781 120.400 0.041 0.000 2.601 550 K HA 0.209 3.539 4.320 -1.650 0.000 0.214 550 K C -0.058 176.752 176.600 0.350 0.000 1.628 550 K CA -0.035 56.324 56.287 0.119 0.000 1.036 550 K CB 0.740 33.281 32.500 0.068 0.000 1.352 550 K HN 0.066 nan 8.250 nan 0.000 0.607 551 F N 2.652 122.489 119.950 -0.188 0.000 2.291 551 F HA 0.213 3.750 4.527 -1.650 0.000 0.368 551 F C 0.422 175.987 175.800 -0.392 0.000 1.085 551 F CA -0.851 56.868 58.000 -0.469 0.000 1.165 551 F CB 0.879 39.191 39.000 -1.147 0.000 1.429 551 F HN -0.083 nan 8.300 nan 0.000 0.503 552 D N 2.421 122.861 120.400 0.067 0.000 2.403 552 D HA -0.148 3.502 4.640 -1.650 0.000 0.227 552 D C 1.723 178.101 176.300 0.131 0.000 0.995 552 D CA 0.816 54.873 54.000 0.095 0.000 0.928 552 D CB 0.113 40.988 40.800 0.125 0.000 0.887 552 D HN 0.704 nan 8.370 nan 0.000 0.529 553 W N -0.703 120.703 121.300 0.178 0.000 2.942 553 W HA 0.082 3.752 4.660 -1.650 0.000 0.263 553 W C 1.424 178.037 176.519 0.156 0.000 1.296 553 W CA -0.535 56.879 57.345 0.116 0.000 1.504 553 W CB -1.128 28.354 29.460 0.037 0.000 1.096 553 W HN -0.215 nan 8.180 nan 0.000 0.639 554 F N 3.290 122.900 119.950 -0.567 0.000 2.126 554 F HA -0.177 3.360 4.527 -1.650 0.000 0.299 554 F C 2.354 178.122 175.800 -0.054 0.000 1.096 554 F CA 2.454 60.170 58.000 -0.473 0.000 1.255 554 F CB -0.242 38.470 39.000 -0.480 0.000 0.997 554 F HN -0.248 nan 8.300 nan 0.000 0.479 555 K N -0.258 120.213 120.400 0.119 0.000 2.218 555 K HA -0.215 3.115 4.320 -1.650 0.000 0.205 555 K C 1.434 178.064 176.600 0.049 0.000 1.046 555 K CA 1.589 57.934 56.287 0.096 0.000 0.933 555 K CB -0.400 32.165 32.500 0.109 0.000 0.728 555 K HN 0.339 nan 8.250 nan 0.000 0.454 556 D N 0.641 121.089 120.400 0.081 0.000 2.348 556 D HA -0.080 3.570 4.640 -1.650 0.000 0.216 556 D C 1.476 177.801 176.300 0.041 0.000 0.970 556 D CA 0.697 54.748 54.000 0.085 0.000 0.889 556 D CB 0.097 40.984 40.800 0.145 0.000 0.912 556 D HN 0.076 nan 8.370 nan 0.000 0.524 557 L N 0.152 121.347 121.223 -0.048 0.000 2.275 557 L HA 0.058 3.408 4.340 -1.650 0.000 0.215 557 L C 1.851 178.702 176.870 -0.031 0.000 1.119 557 L CA 0.943 55.721 54.840 -0.103 0.000 0.790 557 L CB -0.870 40.959 42.059 -0.384 0.000 0.919 557 L HN 0.135 nan 8.230 nan 0.000 0.443 558 G N -0.414 108.377 108.800 -0.016 0.000 2.176 558 G HA2 -0.275 2.695 3.960 -1.650 0.000 0.252 558 G HA3 -0.275 2.695 3.960 -1.650 0.000 0.252 558 G C 0.223 175.152 174.900 0.049 0.000 1.024 558 G CA 0.227 45.353 45.100 0.042 0.000 0.755 558 G HN 0.283 nan 8.290 nan 0.000 0.507 559 L N -0.444 120.755 121.223 -0.040 0.000 2.399 559 L HA 0.765 4.115 4.340 -1.650 0.000 0.266 559 L C 0.676 177.404 176.870 -0.237 0.000 1.114 559 L CA -0.409 54.362 54.840 -0.115 0.000 0.804 559 L CB 1.471 43.433 42.059 -0.161 0.000 1.146 559 L HN 0.484 nan 8.230 nan 0.000 0.451 560 K N 1.101 121.166 120.400 -0.558 0.000 2.597 560 K HA 0.458 3.788 4.320 -1.650 0.000 0.282 560 K C -2.041 174.512 176.600 -0.078 0.000 0.975 560 K CA -1.033 55.073 56.287 -0.301 0.000 0.867 560 K CB 2.196 34.457 32.500 -0.399 0.000 1.465 560 K HN 0.597 nan 8.250 nan 0.000 0.417 561 W N 2.476 123.775 121.300 -0.003 0.000 3.047 561 W HA 0.399 4.073 4.660 -1.644 0.000 0.341 561 W C -1.207 175.444 176.519 0.219 0.000 1.225 561 W CA -0.896 56.552 57.345 0.173 0.000 1.150 561 W CB 1.742 31.159 29.460 -0.071 0.000 1.470 561 W HN 0.709 nan 8.180 nan 0.000 0.578 562 Y N -0.063 120.180 120.300 -0.095 0.000 2.316 562 Y HA 0.588 4.152 4.550 -1.644 0.000 0.324 562 Y C 0.962 177.087 175.900 0.375 0.000 1.267 562 Y CA -0.140 57.969 58.100 0.016 0.000 1.311 562 Y CB 0.395 38.722 38.460 -0.222 0.000 1.267 562 Y HN 0.426 nan 8.280 nan 0.000 0.516 563 G N 0.994 110.042 108.800 0.414 0.000 2.838 563 G HA2 0.086 3.056 3.960 -1.650 0.000 0.210 563 G HA3 0.086 3.056 3.960 -1.650 0.000 0.210 563 G C -0.491 174.763 174.900 0.590 0.000 1.153 563 G CA -0.010 45.403 45.100 0.522 0.000 0.778 563 G HN 0.493 nan 8.290 nan 0.000 0.539 564 L N 2.623 124.147 121.223 0.502 0.000 2.295 564 L HA 0.487 3.837 4.340 -1.650 0.000 0.281 564 L C -2.332 174.688 176.870 0.250 0.000 1.018 564 L CA -2.741 52.288 54.840 0.315 0.000 0.841 564 L CB 1.728 43.899 42.059 0.187 0.000 1.218 564 L HN -0.183 nan 8.230 nan 0.000 0.424 565 P HA 0.347 nan 4.420 nan 0.000 0.287 565 P C -1.244 175.964 177.300 -0.153 0.000 1.281 565 P CA -0.401 62.551 63.100 -0.248 0.000 0.781 565 P CB 1.595 32.759 31.700 -0.894 0.000 0.903 566 A N 4.061 126.783 122.820 -0.163 0.000 3.156 566 A HA 0.312 3.643 4.320 -1.650 0.000 0.311 566 A C -0.246 177.079 177.584 -0.431 0.000 1.129 566 A CA -0.547 51.319 52.037 -0.284 0.000 0.809 566 A CB 0.230 19.085 19.000 -0.241 0.000 1.257 566 A HN 0.285 nan 8.150 nan 0.000 0.491 567 V N 2.208 121.745 119.914 -0.629 0.000 2.584 567 V HA 0.116 3.246 4.120 -1.650 0.000 0.303 567 V C 1.327 176.959 176.094 -0.771 0.000 1.035 567 V CA 1.744 63.631 62.300 -0.688 0.000 1.172 567 V CB 0.908 32.234 31.823 -0.828 0.000 0.896 567 V HN 1.118 nan 8.190 nan 0.000 0.486 568 S N 1.521 116.972 115.700 -0.415 0.000 2.900 568 S HA 0.085 3.565 4.470 -1.650 0.000 0.253 568 S C 0.672 175.190 174.600 -0.137 0.000 1.029 568 S CA -0.086 57.950 58.200 -0.273 0.000 1.096 568 S CB -0.071 63.007 63.200 -0.203 0.000 1.067 568 S HN 0.830 nan 8.310 nan 0.000 0.610 569 N N 1.149 119.774 118.700 -0.126 0.000 2.204 569 N HA 0.314 4.065 4.740 -1.650 0.000 0.219 569 N C -0.024 175.487 175.510 0.001 0.000 1.151 569 N CA -0.341 52.669 53.050 -0.066 0.000 0.867 569 N CB -0.167 38.264 38.487 -0.094 0.000 1.043 569 N HN 0.391 nan 8.380 nan 0.000 0.516 570 M N 0.230 119.855 119.600 0.041 0.000 2.494 570 M HA 0.347 3.838 4.480 -1.650 0.000 0.300 570 M C -0.795 175.612 176.300 0.179 0.000 1.189 570 M CA -1.085 54.299 55.300 0.139 0.000 0.982 570 M CB 1.475 34.198 32.600 0.204 0.000 1.534 570 M HN -0.015 nan 8.290 nan 0.000 0.488 571 L N 2.447 123.779 121.223 0.183 0.000 2.313 571 L HA 0.553 3.903 4.340 -1.650 0.000 0.283 571 L C -1.515 175.461 176.870 0.177 0.000 1.013 571 L CA -0.728 54.212 54.840 0.165 0.000 0.816 571 L CB 1.307 43.420 42.059 0.091 0.000 1.236 571 L HN 0.573 nan 8.230 nan 0.000 0.419 572 L N 4.772 126.106 121.223 0.185 0.000 2.264 572 L HA 0.509 3.859 4.340 -1.650 0.000 0.289 572 L C -0.349 176.561 176.870 0.066 0.000 1.044 572 L CA 0.284 55.133 54.840 0.014 0.000 0.807 572 L CB 0.967 43.016 42.059 -0.018 0.000 1.192 572 L HN 0.822 nan 8.230 nan 0.000 0.425 573 E N 5.812 125.959 120.200 -0.088 0.000 2.145 573 E HA 0.520 3.880 4.350 -1.650 0.000 0.270 573 E C -1.459 175.061 176.600 -0.134 0.000 0.906 573 E CA -0.490 55.879 56.400 -0.051 0.000 0.761 573 E CB 1.029 30.686 29.700 -0.072 0.000 1.116 573 E HN 0.688 nan 8.360 nan 0.000 0.408 574 I N 3.204 123.715 120.570 -0.098 0.000 2.499 574 I HA 0.301 3.481 4.170 -1.650 0.000 0.288 574 I C 0.661 176.536 176.117 -0.403 0.000 1.048 574 I CA -0.768 60.304 61.300 -0.380 0.000 1.062 574 I CB 2.076 39.835 38.000 -0.402 0.000 1.238 574 I HN 0.863 nan 8.210 nan 0.000 0.426 575 G N 4.214 112.680 108.800 -0.556 0.000 2.390 575 G HA2 -0.113 2.857 3.960 -1.650 0.000 0.299 575 G HA3 -0.113 2.857 3.960 -1.650 0.000 0.299 575 G C 1.049 176.026 174.900 0.128 0.000 1.002 575 G CA 0.910 45.971 45.100 -0.065 0.000 0.979 575 G HN 1.567 nan 8.290 nan 0.000 0.513 576 G N -1.872 106.949 108.800 0.034 0.000 2.284 576 G HA2 -0.266 2.704 3.960 -1.650 0.000 0.247 576 G HA3 -0.266 2.704 3.960 -1.650 0.000 0.247 576 G C 0.606 175.511 174.900 0.008 0.000 1.012 576 G CA 0.518 45.654 45.100 0.060 0.000 0.618 576 G HN 1.287 nan 8.290 nan 0.000 0.521 577 L N 1.068 122.260 121.223 -0.053 0.000 2.417 577 L HA 0.518 3.869 4.340 -1.650 0.000 0.268 577 L C 0.345 177.050 176.870 -0.275 0.000 1.158 577 L CA -0.219 54.477 54.840 -0.240 0.000 0.819 577 L CB 0.796 42.592 42.059 -0.437 0.000 1.112 577 L HN 0.225 nan 8.230 nan 0.000 0.458 578 E N 2.789 122.755 120.200 -0.390 0.000 2.185 578 E HA 0.330 3.690 4.350 -1.650 0.000 0.261 578 E C -1.503 174.880 176.600 -0.360 0.000 0.879 578 E CA -0.390 55.862 56.400 -0.246 0.000 0.756 578 E CB 1.416 31.048 29.700 -0.114 0.000 1.152 578 E HN 0.262 nan 8.360 nan 0.000 0.416 579 F N 1.879 121.805 119.950 -0.040 0.000 2.293 579 F HA 0.097 3.632 4.527 -1.653 0.000 0.370 579 F C 1.560 177.390 175.800 0.051 0.000 1.090 579 F CA -0.654 57.342 58.000 -0.007 0.000 1.133 579 F CB 1.077 40.053 39.000 -0.040 0.000 1.360 579 F HN 0.395 nan 8.300 nan 0.000 0.489 580 S N 1.212 117.021 115.700 0.182 0.000 2.603 580 S HA 0.295 3.775 4.470 -1.650 0.000 0.229 580 S C 0.699 175.416 174.600 0.194 0.000 0.972 580 S CA 0.226 58.521 58.200 0.158 0.000 0.935 580 S CB -0.086 63.179 63.200 0.110 0.000 0.769 580 S HN 0.508 nan 8.310 nan 0.000 0.536 581 A N 0.921 123.904 122.820 0.273 0.000 2.522 581 A HA 0.582 3.912 4.320 -1.650 0.000 0.285 581 A C -0.187 177.616 177.584 0.365 0.000 1.198 581 A CA -0.625 51.603 52.037 0.319 0.000 0.742 581 A CB 0.165 19.395 19.000 0.384 0.000 1.176 581 A HN 1.042 nan 8.150 nan 0.000 0.444 582 C N 0.950 120.410 119.300 0.266 0.000 3.392 582 C HA 0.515 3.985 4.460 -1.650 0.000 0.217 582 C C -2.722 172.373 174.990 0.175 0.000 1.222 582 C CA -1.739 57.410 59.018 0.218 0.000 1.200 582 C CB -0.151 27.745 27.740 0.261 0.000 1.818 582 C HN 0.570 nan 8.230 nan 0.000 0.586 583 P HA 0.365 nan 4.420 nan 0.000 0.268 583 P C -0.657 176.637 177.300 -0.009 0.000 1.205 583 P CA 0.847 63.875 63.100 -0.120 0.000 0.771 583 P CB 0.643 32.251 31.700 -0.153 0.000 0.858 584 F N -0.538 119.345 119.950 -0.112 0.000 2.599 584 F HA 0.775 4.314 4.527 -1.647 0.000 0.311 584 F C -0.837 174.873 175.800 -0.150 0.000 1.076 584 F CA -1.313 56.625 58.000 -0.102 0.000 0.937 584 F CB 1.484 40.284 39.000 -0.332 0.000 1.282 584 F HN 0.438 nan 8.300 nan 0.000 0.460 585 S N 0.140 115.964 115.700 0.206 0.000 2.579 585 S HA 0.944 4.424 4.470 -1.650 0.000 0.272 585 S C -0.745 173.830 174.600 -0.042 0.000 1.141 585 S CA -0.135 58.109 58.200 0.073 0.000 0.843 585 S CB 1.530 64.820 63.200 0.149 0.000 1.122 585 S HN 1.602 nan 8.310 nan 0.000 0.468 586 G N -0.010 108.718 108.800 -0.120 0.000 3.385 586 G HA2 0.676 3.646 3.960 -1.650 0.000 0.179 586 G HA3 0.676 3.646 3.960 -1.650 0.000 0.179 586 G C -1.481 173.431 174.900 0.020 0.000 1.433 586 G CA 0.025 44.973 45.100 -0.254 0.000 1.086 586 G HN 1.364 nan 8.290 nan 0.000 0.763 587 W N -1.285 120.019 121.300 0.007 0.000 3.146 587 W HA 0.757 4.426 4.660 -1.651 0.000 0.319 587 W C -1.694 174.827 176.519 0.004 0.000 1.258 587 W CA -2.294 55.069 57.345 0.030 0.000 1.189 587 W CB 0.208 29.730 29.460 0.104 0.000 1.412 587 W HN 0.435 nan 8.180 nan 0.000 0.567 588 Y N 2.872 123.365 120.300 0.321 0.000 2.411 588 Y HA 0.240 3.800 4.550 -1.650 0.000 0.333 588 Y C 1.036 176.993 175.900 0.095 0.000 1.186 588 Y CA -0.302 57.861 58.100 0.106 0.000 1.381 588 Y CB 1.044 39.454 38.460 -0.084 0.000 1.273 588 Y HN 0.436 nan 8.280 nan 0.000 0.546 589 M N 2.976 122.725 119.600 0.249 0.000 2.209 589 M HA 0.303 3.793 4.480 -1.650 0.000 0.355 589 M C 1.169 177.468 176.300 -0.001 0.000 1.171 589 M CA -0.012 55.365 55.300 0.128 0.000 1.069 589 M CB 1.181 33.836 32.600 0.091 0.000 1.622 589 M HN 0.905 nan 8.290 nan 0.000 0.459 590 G N 1.736 110.496 108.800 -0.066 0.000 2.649 590 G HA2 -0.356 2.614 3.960 -1.650 0.000 0.220 590 G HA3 -0.356 2.614 3.960 -1.650 0.000 0.220 590 G C 1.162 175.918 174.900 -0.240 0.000 1.189 590 G CA 1.990 46.977 45.100 -0.189 0.000 0.777 590 G HN 0.895 nan 8.290 nan 0.000 0.602 591 T N -0.625 113.825 114.554 -0.173 0.000 2.822 591 T HA -0.129 3.231 4.350 -1.650 0.000 0.270 591 T C 1.930 176.472 174.700 -0.264 0.000 1.064 591 T CA 1.829 63.782 62.100 -0.245 0.000 1.131 591 T CB -0.411 68.283 68.868 -0.289 0.000 0.858 591 T HN 0.578 nan 8.240 nan 0.000 0.483 592 E N 0.904 120.970 120.200 -0.223 0.000 2.097 592 E HA -0.091 3.269 4.350 -1.650 0.000 0.196 592 E C 2.108 178.451 176.600 -0.428 0.000 1.000 592 E CA 1.622 57.900 56.400 -0.205 0.000 0.804 592 E CB -0.330 29.386 29.700 0.028 0.000 0.740 592 E HN 0.640 nan 8.360 nan 0.000 0.454 593 I N 0.013 120.159 120.570 -0.707 0.000 2.364 593 I HA -0.023 3.157 4.170 -1.650 0.000 0.241 593 I C 2.633 178.184 176.117 -0.943 0.000 1.082 593 I CA 0.785 61.377 61.300 -1.179 0.000 1.401 593 I CB -0.592 36.487 38.000 -1.535 0.000 1.126 593 I HN 0.076 nan 8.210 nan 0.000 0.429 594 G N 0.942 109.392 108.800 -0.584 0.000 2.440 594 G HA2 -0.161 2.809 3.960 -1.650 0.000 0.218 594 G HA3 -0.161 2.809 3.960 -1.650 0.000 0.218 594 G C 1.608 176.443 174.900 -0.108 0.000 1.154 594 G CA 1.301 46.268 45.100 -0.222 0.000 0.767 594 G HN 0.227 nan 8.290 nan 0.000 0.552 595 V N 0.137 119.937 119.914 -0.189 0.000 2.403 595 V HA 0.064 3.195 4.120 -1.650 0.000 0.239 595 V C 2.835 178.856 176.094 -0.123 0.000 1.041 595 V CA 1.074 63.291 62.300 -0.138 0.000 1.051 595 V CB -0.318 31.394 31.823 -0.186 0.000 0.704 595 V HN 0.121 nan 8.190 nan 0.000 0.472 596 R N 0.729 121.122 120.500 -0.179 0.000 2.055 596 R HA -0.043 3.307 4.340 -1.650 0.000 0.228 596 R C 1.970 178.204 176.300 -0.111 0.000 1.143 596 R CA 1.556 57.572 56.100 -0.140 0.000 0.945 596 R CB -1.098 29.108 30.300 -0.157 0.000 0.841 596 R HN 0.496 nan 8.270 nan 0.000 0.429 597 D N 0.009 120.257 120.400 -0.254 0.000 2.117 597 D HA -0.130 3.520 4.640 -1.650 0.000 0.198 597 D C 2.096 178.376 176.300 -0.033 0.000 0.982 597 D CA 1.202 55.048 54.000 -0.255 0.000 0.828 597 D CB -0.246 40.041 40.800 -0.854 0.000 0.967 597 D HN 0.350 nan 8.370 nan 0.000 0.464 598 Y N -0.054 120.129 120.300 -0.195 0.000 2.269 598 Y HA -0.075 3.484 4.550 -1.650 0.000 0.294 598 Y C 2.464 178.402 175.900 0.063 0.000 1.120 598 Y CA 0.334 58.411 58.100 -0.039 0.000 1.159 598 Y CB 0.242 38.657 38.460 -0.076 0.000 1.024 598 Y HN 0.020 nan 8.280 nan 0.000 0.532 599 C N -0.840 118.566 119.300 0.177 0.000 2.865 599 C HA 0.112 3.582 4.460 -1.650 0.000 0.280 599 C C 0.364 175.398 174.990 0.073 0.000 1.255 599 C CA -0.749 58.338 59.018 0.116 0.000 1.705 599 C CB -0.792 26.990 27.740 0.070 0.000 2.080 599 C HN 0.270 nan 8.230 nan 0.000 0.591 600 D N 1.566 122.000 120.400 0.056 0.000 2.506 600 D HA -0.046 3.604 4.640 -1.650 0.000 0.234 600 D C 0.986 177.322 176.300 0.061 0.000 1.143 600 D CA 0.578 54.601 54.000 0.038 0.000 0.871 600 D CB 0.344 41.165 40.800 0.036 0.000 1.190 600 D HN 0.211 nan 8.370 nan 0.000 0.459 601 N N 0.430 119.155 118.700 0.042 0.000 2.166 601 N HA -0.146 3.604 4.740 -1.650 0.000 0.186 601 N C 1.005 176.545 175.510 0.050 0.000 1.019 601 N CA 1.196 54.274 53.050 0.047 0.000 0.856 601 N CB 0.193 38.700 38.487 0.034 0.000 0.993 601 N HN 0.149 nan 8.380 nan 0.000 0.426 602 S N -0.180 115.549 115.700 0.048 0.000 2.593 602 S HA 0.200 3.680 4.470 -1.650 0.000 0.217 602 S C 0.879 175.519 174.600 0.066 0.000 0.966 602 S CA -0.103 58.126 58.200 0.049 0.000 0.914 602 S CB 0.343 63.570 63.200 0.045 0.000 0.776 602 S HN 0.216 nan 8.310 nan 0.000 0.523 603 R N 0.109 120.668 120.500 0.098 0.000 2.261 603 R HA 0.342 3.692 4.340 -1.650 0.000 0.116 603 R C 0.787 177.176 176.300 0.147 0.000 1.533 603 R CA -0.225 55.975 56.100 0.167 0.000 1.423 603 R CB -1.059 29.382 30.300 0.235 0.000 1.225 603 R HN 0.197 nan 8.270 nan 0.000 0.476 604 Y N 1.594 121.989 120.300 0.158 0.000 2.583 604 Y HA -0.012 3.547 4.550 -1.651 0.000 0.293 604 Y C 0.491 176.458 175.900 0.111 0.000 1.157 604 Y CA 0.280 58.474 58.100 0.157 0.000 1.315 604 Y CB -0.621 37.999 38.460 0.266 0.000 1.021 604 Y HN 0.449 nan 8.280 nan 0.000 0.536 605 N N 1.246 120.070 118.700 0.208 0.000 2.722 605 N HA -0.238 3.512 4.740 -1.650 0.000 0.274 605 N C 0.460 176.057 175.510 0.144 0.000 0.987 605 N CA 0.800 53.936 53.050 0.143 0.000 0.817 605 N CB -1.115 37.428 38.487 0.092 0.000 0.921 605 N HN 0.648 nan 8.380 nan 0.000 0.565 606 I N -2.852 117.817 120.570 0.164 0.000 3.812 606 I HA 0.083 3.263 4.170 -1.650 0.000 0.320 606 I C 1.446 177.656 176.117 0.155 0.000 1.276 606 I CA -0.373 61.007 61.300 0.133 0.000 1.164 606 I CB -0.113 37.933 38.000 0.076 0.000 1.009 606 I HN 0.179 nan 8.210 nan 0.000 0.431 607 L N 1.178 122.509 121.223 0.180 0.000 1.990 607 L HA -0.186 3.164 4.340 -1.650 0.000 0.213 607 L C 2.726 179.806 176.870 0.350 0.000 1.072 607 L CA 1.832 56.820 54.840 0.246 0.000 0.755 607 L CB -0.560 41.614 42.059 0.192 0.000 0.889 607 L HN 0.362 nan 8.230 nan 0.000 0.432 608 E N -0.087 120.295 120.200 0.303 0.000 2.038 608 E HA -0.260 3.100 4.350 -1.650 0.000 0.195 608 E C 2.027 178.681 176.600 0.090 0.000 1.000 608 E CA 1.572 58.093 56.400 0.200 0.000 0.803 608 E CB -0.168 29.600 29.700 0.112 0.000 0.750 608 E HN 0.569 nan 8.360 nan 0.000 0.448 609 E N 0.498 120.749 120.200 0.085 0.000 2.033 609 E HA -0.197 3.163 4.350 -1.650 0.000 0.199 609 E C 2.275 178.918 176.600 0.071 0.000 1.011 609 E CA 1.600 58.027 56.400 0.045 0.000 0.815 609 E CB -0.170 29.559 29.700 0.049 0.000 0.755 609 E HN 0.058 nan 8.360 nan 0.000 0.451 610 V N 1.396 121.413 119.914 0.172 0.000 2.469 610 V HA -0.301 2.829 4.120 -1.650 0.000 0.251 610 V C 2.256 178.514 176.094 0.273 0.000 1.064 610 V CA 1.775 64.266 62.300 0.318 0.000 1.066 610 V CB -0.866 31.196 31.823 0.397 0.000 0.667 610 V HN 0.340 nan 8.190 nan 0.000 0.461 611 A N 0.016 122.969 122.820 0.222 0.000 1.845 611 A HA -0.221 3.109 4.320 -1.650 0.000 0.215 611 A C 2.278 179.842 177.584 -0.032 0.000 1.195 611 A CA 1.968 54.111 52.037 0.176 0.000 0.616 611 A CB -0.496 18.611 19.000 0.178 0.000 0.832 611 A HN 0.510 nan 8.150 nan 0.000 0.443 612 K N -0.027 120.302 120.400 -0.118 0.000 2.015 612 K HA -0.231 3.100 4.320 -1.650 0.000 0.220 612 K C 1.925 178.353 176.600 -0.286 0.000 1.055 612 K CA 2.082 58.250 56.287 -0.197 0.000 0.951 612 K CB -0.327 32.068 32.500 -0.174 0.000 0.725 612 K HN 0.394 nan 8.250 nan 0.000 0.449 613 K N 0.229 120.387 120.400 -0.403 0.000 2.442 613 K HA -0.091 3.239 4.320 -1.650 0.000 0.199 613 K C 1.805 177.832 176.600 -0.955 0.000 1.044 613 K CA 0.961 56.728 56.287 -0.868 0.000 0.941 613 K CB -0.054 31.606 32.500 -1.400 0.000 0.759 613 K HN 0.263 nan 8.250 nan 0.000 0.472 614 M N 0.135 119.492 119.600 -0.405 0.000 2.502 614 M HA -0.029 3.461 4.480 -1.650 0.000 0.243 614 M C -0.425 175.771 176.300 -0.173 0.000 1.130 614 M CA 0.152 55.349 55.300 -0.171 0.000 1.055 614 M CB 0.033 32.730 32.600 0.161 0.000 1.457 614 M HN 0.039 nan 8.290 nan 0.000 0.488 615 D N 2.400 122.670 120.400 -0.217 0.000 3.038 615 D HA -0.145 3.505 4.640 -1.650 0.000 0.229 615 D C -1.577 174.664 176.300 -0.099 0.000 1.182 615 D CA 0.446 54.343 54.000 -0.172 0.000 0.852 615 D CB -0.465 40.225 40.800 -0.184 0.000 0.932 615 D HN 0.225 nan 8.370 nan 0.000 0.406 616 L N -0.167 121.004 121.223 -0.087 0.000 2.376 616 L HA 0.680 4.030 4.340 -1.650 0.000 0.258 616 L C -0.094 176.719 176.870 -0.095 0.000 1.013 616 L CA -1.314 53.505 54.840 -0.035 0.000 0.822 616 L CB 1.055 43.152 42.059 0.064 0.000 1.388 616 L HN -0.065 nan 8.230 nan 0.000 0.413 617 D N 1.366 121.736 120.400 -0.050 0.000 2.349 617 D HA 0.219 3.869 4.640 -1.650 0.000 0.266 617 D C 0.295 176.486 176.300 -0.181 0.000 1.293 617 D CA 0.624 54.571 54.000 -0.088 0.000 0.926 617 D CB 0.555 41.346 40.800 -0.015 0.000 1.090 617 D HN 0.652 nan 8.370 nan 0.000 0.502 618 M N 2.843 122.187 119.600 -0.427 0.000 2.419 618 M HA 0.188 3.678 4.480 -1.650 0.000 0.252 618 M C 1.638 177.723 176.300 -0.357 0.000 1.143 618 M CA -0.209 54.541 55.300 -0.918 0.000 0.985 618 M CB 0.450 32.269 32.600 -1.302 0.000 1.489 618 M HN 0.283 nan 8.290 nan 0.000 0.484 619 R N 1.800 122.211 120.500 -0.149 0.000 2.092 619 R HA -0.033 3.317 4.340 -1.650 0.000 0.231 619 R C 0.492 176.820 176.300 0.048 0.000 1.119 619 R CA 0.986 57.058 56.100 -0.046 0.000 0.970 619 R CB 0.012 30.292 30.300 -0.034 0.000 0.864 619 R HN 0.344 nan 8.270 nan 0.000 0.440 620 K N -0.312 120.154 120.400 0.109 0.000 2.371 620 K HA 0.229 3.560 4.320 -1.650 0.000 0.251 620 K C 0.472 177.229 176.600 0.262 0.000 0.934 620 K CA -0.373 56.006 56.287 0.153 0.000 0.798 620 K CB 1.951 34.509 32.500 0.096 0.000 1.204 620 K HN -0.149 nan 8.250 nan 0.000 0.427 621 T N -1.722 112.956 114.554 0.207 0.000 2.881 621 T HA -0.188 3.172 4.350 -1.650 0.000 0.270 621 T C 1.754 176.500 174.700 0.077 0.000 1.068 621 T CA 1.577 63.760 62.100 0.139 0.000 1.131 621 T CB -0.558 68.342 68.868 0.053 0.000 0.871 621 T HN 0.663 nan 8.240 nan 0.000 0.479 622 S N 1.908 117.657 115.700 0.082 0.000 2.595 622 S HA -0.059 3.421 4.470 -1.650 0.000 0.235 622 S C 2.076 176.721 174.600 0.074 0.000 0.974 622 S CA 0.793 59.027 58.200 0.057 0.000 0.942 622 S CB -0.863 62.366 63.200 0.048 0.000 0.766 622 S HN 0.793 nan 8.310 nan 0.000 0.536 623 S N 1.595 117.373 115.700 0.130 0.000 2.496 623 S HA 0.252 3.732 4.470 -1.650 0.000 0.224 623 S C 0.930 175.608 174.600 0.130 0.000 0.996 623 S CA 0.105 58.393 58.200 0.146 0.000 0.927 623 S CB -0.905 62.424 63.200 0.214 0.000 0.774 623 S HN 0.600 nan 8.310 nan 0.000 0.524 624 L N 1.180 122.445 121.223 0.070 0.000 3.634 624 L HA -0.160 3.190 4.340 -1.650 0.000 0.423 624 L C 1.513 178.385 176.870 0.003 0.000 1.253 624 L CA 0.663 55.484 54.840 -0.031 0.000 0.885 624 L CB -2.432 39.623 42.059 -0.007 0.000 1.789 624 L HN 0.749 nan 8.230 nan 0.000 0.904 625 W N -0.178 121.142 121.300 0.034 0.000 2.402 625 W HA -0.100 3.570 4.660 -1.650 0.000 0.286 625 W C 1.706 178.257 176.519 0.053 0.000 1.221 625 W CA 1.099 58.470 57.345 0.043 0.000 1.257 625 W CB -0.614 28.866 29.460 0.034 0.000 1.120 625 W HN 0.275 nan 8.180 nan 0.000 0.551 626 K N 1.146 121.068 120.400 -0.797 0.000 2.026 626 K HA -0.163 3.167 4.320 -1.650 0.000 0.208 626 K C 1.535 177.996 176.600 -0.231 0.000 1.048 626 K CA 2.383 58.246 56.287 -0.706 0.000 0.929 626 K CB -0.365 31.564 32.500 -0.951 0.000 0.713 626 K HN 0.015 nan 8.250 nan 0.000 0.439 627 D N 0.509 120.792 120.400 -0.195 0.000 2.117 627 D HA -0.183 3.467 4.640 -1.650 0.000 0.197 627 D C 1.985 178.284 176.300 -0.001 0.000 0.987 627 D CA 1.047 54.996 54.000 -0.084 0.000 0.829 627 D CB -0.024 40.733 40.800 -0.072 0.000 0.961 627 D HN 0.171 nan 8.370 nan 0.000 0.460 628 Q N 0.223 120.050 119.800 0.046 0.000 2.020 628 Q HA -0.150 3.200 4.340 -1.650 0.000 0.202 628 Q C 2.099 178.189 176.000 0.150 0.000 0.982 628 Q CA 1.838 57.708 55.803 0.112 0.000 0.838 628 Q CB -0.195 28.641 28.738 0.164 0.000 0.899 628 Q HN 0.293 nan 8.270 nan 0.000 0.423 629 A N 0.262 123.198 122.820 0.193 0.000 1.877 629 A HA -0.187 3.143 4.320 -1.650 0.000 0.216 629 A C 2.008 179.697 177.584 0.175 0.000 1.186 629 A CA 1.417 53.601 52.037 0.245 0.000 0.620 629 A CB -0.977 18.213 19.000 0.316 0.000 0.822 629 A HN 0.488 nan 8.150 nan 0.000 0.443 630 L N 0.262 121.543 121.223 0.097 0.000 2.021 630 L HA -0.207 3.143 4.340 -1.650 0.000 0.215 630 L C 2.436 179.335 176.870 0.048 0.000 1.074 630 L CA 2.343 57.216 54.840 0.055 0.000 0.760 630 L CB -0.632 41.419 42.059 -0.012 0.000 0.889 630 L HN 0.211 nan 8.230 nan 0.000 0.433 631 V N -0.453 119.488 119.914 0.045 0.000 2.255 631 V HA -0.271 2.859 4.120 -1.650 0.000 0.247 631 V C 2.619 178.732 176.094 0.031 0.000 1.051 631 V CA 1.960 64.281 62.300 0.036 0.000 1.018 631 V CB -0.895 30.954 31.823 0.044 0.000 0.641 631 V HN 0.444 nan 8.190 nan 0.000 0.445 632 E N 0.068 120.304 120.200 0.061 0.000 2.085 632 E HA -0.194 3.166 4.350 -1.650 0.000 0.194 632 E C 2.150 178.741 176.600 -0.016 0.000 0.994 632 E CA 1.478 57.905 56.400 0.044 0.000 0.801 632 E CB -0.429 29.305 29.700 0.057 0.000 0.743 632 E HN 0.611 nan 8.360 nan 0.000 0.453 633 I N 1.177 121.797 120.570 0.083 0.000 2.163 633 I HA -0.311 2.869 4.170 -1.650 0.000 0.243 633 I C 1.646 177.782 176.117 0.032 0.000 1.085 633 I CA 1.317 62.694 61.300 0.128 0.000 1.347 633 I CB -0.347 37.806 38.000 0.255 0.000 1.044 633 I HN 0.065 nan 8.210 nan 0.000 0.408 634 N N 0.395 119.100 118.700 0.007 0.000 2.396 634 N HA -0.070 3.680 4.740 -1.650 0.000 0.180 634 N C 1.716 177.184 175.510 -0.071 0.000 1.028 634 N CA 0.732 53.763 53.050 -0.032 0.000 0.893 634 N CB 0.054 38.519 38.487 -0.038 0.000 0.967 634 N HN 0.234 nan 8.380 nan 0.000 0.440 635 I N 0.645 121.136 120.570 -0.133 0.000 2.252 635 I HA -0.134 3.046 4.170 -1.650 0.000 0.245 635 I C 2.220 178.161 176.117 -0.293 0.000 1.102 635 I CA 0.810 61.974 61.300 -0.227 0.000 1.385 635 I CB -1.283 36.494 38.000 -0.373 0.000 1.064 635 I HN 0.115 nan 8.210 nan 0.000 0.414 636 A N 0.613 123.193 122.820 -0.400 0.000 1.898 636 A HA -0.111 3.219 4.320 -1.650 0.000 0.216 636 A C 2.550 180.111 177.584 -0.039 0.000 1.181 636 A CA 1.474 53.289 52.037 -0.370 0.000 0.620 636 A CB -0.864 17.667 19.000 -0.781 0.000 0.819 636 A HN 0.220 nan 8.150 nan 0.000 0.442 637 V N 0.204 120.123 119.914 0.008 0.000 2.237 637 V HA -0.277 2.853 4.120 -1.650 0.000 0.245 637 V C 2.600 178.723 176.094 0.048 0.000 1.046 637 V CA 2.096 64.436 62.300 0.066 0.000 1.007 637 V CB -0.855 30.924 31.823 -0.073 0.000 0.638 637 V HN 0.583 nan 8.190 nan 0.000 0.445 638 L N -1.263 119.942 121.223 -0.029 0.000 1.990 638 L HA -0.270 3.080 4.340 -1.650 0.000 0.213 638 L C 2.513 179.423 176.870 0.066 0.000 1.072 638 L CA 2.388 57.222 54.840 -0.009 0.000 0.755 638 L CB -0.881 41.169 42.059 -0.015 0.000 0.889 638 L HN 0.415 nan 8.230 nan 0.000 0.432 639 Y N 0.783 121.032 120.300 -0.084 0.000 2.069 639 Y HA -0.347 3.213 4.550 -1.649 0.000 0.278 639 Y C 2.793 178.682 175.900 -0.018 0.000 1.175 639 Y CA 1.800 59.844 58.100 -0.094 0.000 1.134 639 Y CB -0.487 37.845 38.460 -0.213 0.000 0.965 639 Y HN 0.114 nan 8.280 nan 0.000 0.498 640 S N 0.238 115.908 115.700 -0.050 0.000 2.354 640 S HA -0.208 3.272 4.470 -1.650 0.000 0.219 640 S C 1.796 176.370 174.600 -0.044 0.000 1.035 640 S CA 1.543 59.693 58.200 -0.083 0.000 1.037 640 S CB -1.019 62.244 63.200 0.105 0.000 0.956 640 S HN 0.449 nan 8.310 nan 0.000 0.428 641 F N 2.171 122.064 119.950 -0.095 0.000 2.085 641 F HA -0.247 3.290 4.527 -1.650 0.000 0.299 641 F C 2.706 178.443 175.800 -0.104 0.000 1.096 641 F CA 1.639 59.600 58.000 -0.064 0.000 1.227 641 F CB -0.857 38.129 39.000 -0.024 0.000 0.983 641 F HN 0.301 nan 8.300 nan 0.000 0.482 642 Q N -0.964 118.869 119.800 0.055 0.000 2.124 642 Q HA -0.160 3.190 4.340 -1.650 0.000 0.202 642 Q C 2.357 178.272 176.000 -0.141 0.000 0.977 642 Q CA 1.735 57.511 55.803 -0.045 0.000 0.850 642 Q CB -0.470 28.237 28.738 -0.052 0.000 0.901 642 Q HN 0.301 nan 8.270 nan 0.000 0.429 643 S N 1.173 116.708 115.700 -0.275 0.000 2.383 643 S HA -0.110 3.370 4.470 -1.650 0.000 0.227 643 S C 1.039 175.528 174.600 -0.185 0.000 1.026 643 S CA 1.227 59.241 58.200 -0.309 0.000 0.981 643 S CB -0.091 62.797 63.200 -0.520 0.000 0.818 643 S HN 0.330 nan 8.310 nan 0.000 0.472 644 D N 0.678 120.977 120.400 -0.168 0.000 2.328 644 D HA 0.140 3.791 4.640 -1.650 0.000 0.226 644 D C 0.107 176.340 176.300 -0.112 0.000 1.066 644 D CA 0.154 54.071 54.000 -0.138 0.000 0.861 644 D CB -0.066 40.632 40.800 -0.170 0.000 0.912 644 D HN 0.302 nan 8.370 nan 0.000 0.521 645 K N -0.510 119.834 120.400 -0.094 0.000 3.071 645 K HA -0.140 3.190 4.320 -1.650 0.000 0.265 645 K C -0.710 175.858 176.600 -0.054 0.000 1.060 645 K CA 0.095 56.342 56.287 -0.067 0.000 0.767 645 K CB -1.599 30.863 32.500 -0.064 0.000 1.241 645 K HN 0.043 nan 8.250 nan 0.000 0.486 646 V N 1.369 121.257 119.914 -0.042 0.000 2.394 646 V HA 0.124 3.254 4.120 -1.650 0.000 0.282 646 V C 0.926 177.107 176.094 0.146 0.000 1.031 646 V CA -0.607 61.696 62.300 0.004 0.000 0.881 646 V CB 1.716 33.438 31.823 -0.170 0.000 0.982 646 V HN 0.200 nan 8.190 nan 0.000 0.451 647 T N 6.507 121.112 114.554 0.085 0.000 2.934 647 T HA 0.403 3.764 4.350 -1.650 0.000 0.306 647 T C -0.212 174.574 174.700 0.143 0.000 1.042 647 T CA 0.762 62.849 62.100 -0.022 0.000 1.145 647 T CB 0.138 68.862 68.868 -0.240 0.000 0.982 647 T HN 0.590 nan 8.240 nan 0.000 0.544 648 I N 2.034 122.610 120.570 0.011 0.000 2.800 648 I HA 0.531 3.711 4.170 -1.650 0.000 0.294 648 I C -1.619 174.509 176.117 0.019 0.000 1.538 648 I CA -0.885 60.452 61.300 0.061 0.000 1.010 648 I CB 1.854 39.818 38.000 -0.059 0.000 1.381 648 I HN 0.454 nan 8.210 nan 0.000 0.462 649 V N 6.037 126.023 119.914 0.119 0.000 2.735 649 V HA 0.514 3.644 4.120 -1.650 0.000 0.310 649 V C -1.127 175.015 176.094 0.080 0.000 1.061 649 V CA -0.398 61.972 62.300 0.116 0.000 0.913 649 V CB 2.131 34.106 31.823 0.253 0.000 1.005 649 V HN 0.797 nan 8.190 nan 0.000 0.428 650 D N 4.904 125.333 120.400 0.048 0.000 2.312 650 D HA 0.154 3.804 4.640 -1.650 0.000 0.248 650 D C 1.055 177.357 176.300 0.003 0.000 1.086 650 D CA -0.202 53.818 54.000 0.033 0.000 0.948 650 D CB 0.875 41.668 40.800 -0.012 0.000 1.162 650 D HN 0.796 nan 8.370 nan 0.000 0.446 651 H N 0.557 119.566 119.070 -0.102 0.000 2.422 651 H HA -0.184 3.382 4.556 -1.650 0.000 0.298 651 H C 1.220 176.446 175.328 -0.171 0.000 1.098 651 H CA 1.338 57.285 56.048 -0.168 0.000 1.315 651 H CB -0.718 28.882 29.762 -0.269 0.000 1.382 651 H HN 0.521 nan 8.280 nan 0.000 0.523 652 H N 1.060 119.899 119.070 -0.385 0.000 2.299 652 H HA -0.011 3.555 4.556 -1.650 0.000 0.302 652 H C 2.454 177.750 175.328 -0.054 0.000 1.078 652 H CA 1.539 57.466 56.048 -0.201 0.000 1.323 652 H CB -0.024 29.584 29.762 -0.258 0.000 1.381 652 H HN 0.359 nan 8.280 nan 0.000 0.498 653 S N 0.727 116.471 115.700 0.072 0.000 2.368 653 S HA -0.093 3.387 4.470 -1.650 0.000 0.224 653 S C 2.479 177.144 174.600 0.108 0.000 1.029 653 S CA 0.840 59.089 58.200 0.082 0.000 0.988 653 S CB -0.293 62.947 63.200 0.067 0.000 0.838 653 S HN 0.520 nan 8.310 nan 0.000 0.462 654 A N 1.979 124.864 122.820 0.108 0.000 1.865 654 A HA -0.177 3.153 4.320 -1.650 0.000 0.217 654 A C 2.497 180.178 177.584 0.163 0.000 1.191 654 A CA 2.432 54.555 52.037 0.143 0.000 0.623 654 A CB -1.672 17.402 19.000 0.123 0.000 0.826 654 A HN 0.643 nan 8.150 nan 0.000 0.444 655 T N -1.951 112.680 114.554 0.128 0.000 2.746 655 T HA -0.187 3.173 4.350 -1.650 0.000 0.267 655 T C 1.777 176.604 174.700 0.212 0.000 1.039 655 T CA 1.590 63.788 62.100 0.164 0.000 1.142 655 T CB -0.418 68.512 68.868 0.103 0.000 0.866 655 T HN 0.633 nan 8.240 nan 0.000 0.444 656 E N 1.019 121.316 120.200 0.162 0.000 2.077 656 E HA -0.143 3.217 4.350 -1.650 0.000 0.193 656 E C 2.383 179.070 176.600 0.146 0.000 0.989 656 E CA 1.293 57.779 56.400 0.143 0.000 0.800 656 E CB -0.266 29.500 29.700 0.109 0.000 0.746 656 E HN 0.537 nan 8.360 nan 0.000 0.452 657 S N 0.221 116.015 115.700 0.157 0.000 2.370 657 S HA -0.164 3.316 4.470 -1.650 0.000 0.226 657 S C 1.497 176.208 174.600 0.185 0.000 1.033 657 S CA 1.212 59.504 58.200 0.153 0.000 1.011 657 S CB -0.472 62.824 63.200 0.160 0.000 0.852 657 S HN 0.396 nan 8.310 nan 0.000 0.457 658 F N 2.408 122.426 119.950 0.114 0.000 2.134 658 F HA -0.115 3.422 4.527 -1.650 0.000 0.299 658 F C 1.848 177.744 175.800 0.159 0.000 1.097 658 F CA 0.998 59.086 58.000 0.147 0.000 1.264 658 F CB -0.289 38.779 39.000 0.113 0.000 1.001 658 F HN 0.096 nan 8.300 nan 0.000 0.479 659 I N 0.759 121.387 120.570 0.096 0.000 2.163 659 I HA -0.328 2.852 4.170 -1.650 0.000 0.243 659 I C 2.455 178.534 176.117 -0.065 0.000 1.085 659 I CA 1.672 62.978 61.300 0.009 0.000 1.347 659 I CB -1.399 36.662 38.000 0.101 0.000 1.044 659 I HN 0.230 nan 8.210 nan 0.000 0.408 660 K N 0.141 120.540 120.400 -0.002 0.000 2.026 660 K HA -0.279 3.051 4.320 -1.650 0.000 0.208 660 K C 2.378 178.965 176.600 -0.022 0.000 1.048 660 K CA 1.832 58.120 56.287 0.002 0.000 0.929 660 K CB -0.290 32.234 32.500 0.040 0.000 0.713 660 K HN 0.299 nan 8.250 nan 0.000 0.439 661 H N 0.535 119.523 119.070 -0.137 0.000 2.319 661 H HA -0.133 3.434 4.556 -1.649 0.000 0.299 661 H C 2.072 177.265 175.328 -0.225 0.000 1.092 661 H CA 2.432 58.382 56.048 -0.163 0.000 1.302 661 H CB -0.207 29.441 29.762 -0.189 0.000 1.373 661 H HN 0.186 nan 8.280 nan 0.000 0.497 662 M N 0.097 119.386 119.600 -0.518 0.000 2.108 662 M HA -0.191 3.299 4.480 -1.650 0.000 0.261 662 M C 1.952 178.195 176.300 -0.094 0.000 1.066 662 M CA 2.170 57.215 55.300 -0.425 0.000 1.107 662 M CB -0.035 32.316 32.600 -0.415 0.000 1.356 662 M HN 0.489 nan 8.290 nan 0.000 0.406 663 E N -0.361 119.783 120.200 -0.094 0.000 2.106 663 E HA -0.173 3.187 4.350 -1.650 0.000 0.192 663 E C 1.720 178.318 176.600 -0.003 0.000 0.984 663 E CA 0.938 57.325 56.400 -0.023 0.000 0.806 663 E CB -0.243 29.434 29.700 -0.038 0.000 0.750 663 E HN 0.596 nan 8.360 nan 0.000 0.458 664 N N 0.870 119.533 118.700 -0.061 0.000 2.106 664 N HA -0.135 3.615 4.740 -1.650 0.000 0.188 664 N C 1.715 177.173 175.510 -0.088 0.000 1.029 664 N CA 0.834 53.855 53.050 -0.049 0.000 0.848 664 N CB -0.001 38.471 38.487 -0.024 0.000 1.007 664 N HN 0.157 nan 8.380 nan 0.000 0.423 665 E N 0.314 120.379 120.200 -0.225 0.000 2.153 665 E HA -0.158 3.202 4.350 -1.650 0.000 0.194 665 E C 1.769 178.232 176.600 -0.230 0.000 0.988 665 E CA 0.774 56.998 56.400 -0.293 0.000 0.811 665 E CB -0.319 29.065 29.700 -0.528 0.000 0.746 665 E HN 0.485 nan 8.360 nan 0.000 0.466 666 Y N 1.202 121.411 120.300 -0.152 0.000 2.200 666 Y HA -0.165 3.395 4.550 -1.650 0.000 0.290 666 Y C 2.552 178.416 175.900 -0.060 0.000 1.137 666 Y CA 1.910 59.958 58.100 -0.086 0.000 1.163 666 Y CB -0.012 38.407 38.460 -0.069 0.000 0.988 666 Y HN 0.078 nan 8.280 nan 0.000 0.518 667 R N -1.853 118.689 120.500 0.069 0.000 2.275 667 R HA 0.057 3.407 4.340 -1.650 0.000 0.199 667 R C 1.260 177.558 176.300 -0.004 0.000 0.989 667 R CA 1.329 57.450 56.100 0.034 0.000 1.016 667 R CB -0.856 29.464 30.300 0.033 0.000 0.918 667 R HN 0.236 nan 8.270 nan 0.000 0.473 668 C N -0.771 118.511 119.300 -0.030 0.000 2.935 668 C HA 0.384 3.854 4.460 -1.650 0.000 0.308 668 C C 2.047 177.005 174.990 -0.054 0.000 1.263 668 C CA -0.361 58.641 59.018 -0.028 0.000 1.738 668 C CB -0.149 27.587 27.740 -0.007 0.000 2.237 668 C HN 0.525 nan 8.230 nan 0.000 0.600 669 R N 0.135 120.572 120.500 -0.105 0.000 2.517 669 R HA 0.265 3.615 4.340 -1.650 0.000 0.265 669 R C 1.313 177.515 176.300 -0.164 0.000 0.921 669 R CA 0.846 56.867 56.100 -0.130 0.000 1.054 669 R CB 0.459 30.654 30.300 -0.175 0.000 1.340 669 R HN 0.410 nan 8.270 nan 0.000 0.551 670 G N 0.189 108.887 108.800 -0.171 0.000 2.160 670 G HA2 -0.181 2.789 3.960 -1.650 0.000 0.251 670 G HA3 -0.181 2.789 3.960 -1.650 0.000 0.251 670 G C 0.088 174.784 174.900 -0.341 0.000 1.008 670 G CA 0.248 45.242 45.100 -0.177 0.000 0.724 670 G HN 0.767 nan 8.290 nan 0.000 0.514 671 G N -2.557 105.875 108.800 -0.613 0.000 2.321 671 G HA2 0.550 3.520 3.960 -1.650 0.000 0.298 671 G HA3 0.550 3.520 3.960 -1.650 0.000 0.298 671 G C -0.912 173.558 174.900 -0.716 0.000 1.385 671 G CA 0.305 44.843 45.100 -0.937 0.000 0.856 671 G HN 1.846 nan 8.290 nan 0.000 0.584 672 C N 2.319 121.304 119.300 -0.525 0.000 3.044 672 C HA 0.627 4.097 4.460 -1.650 0.000 0.382 672 C C -2.516 172.378 174.990 -0.160 0.000 1.071 672 C CA -1.077 57.779 59.018 -0.270 0.000 1.296 672 C CB 0.843 28.445 27.740 -0.231 0.000 1.730 672 C HN 0.714 nan 8.230 nan 0.000 0.513 673 P HA 0.392 nan 4.420 nan 0.000 0.268 673 P C -0.633 176.557 177.300 -0.183 0.000 1.204 673 P CA 0.618 63.326 63.100 -0.652 0.000 0.768 673 P CB 1.079 32.238 31.700 -0.903 0.000 0.842 674 A N 2.354 125.128 122.820 -0.077 0.000 2.488 674 A HA 0.369 3.699 4.320 -1.650 0.000 0.295 674 A C -1.120 176.511 177.584 0.078 0.000 1.045 674 A CA -0.565 51.520 52.037 0.081 0.000 0.703 674 A CB 1.188 20.364 19.000 0.292 0.000 1.271 674 A HN 0.449 nan 8.150 nan 0.000 0.400 675 D N 2.151 122.584 120.400 0.055 0.000 2.456 675 D HA 0.156 3.806 4.640 -1.650 0.000 0.219 675 D C 0.826 177.246 176.300 0.201 0.000 1.126 675 D CA -0.445 53.624 54.000 0.116 0.000 0.890 675 D CB 0.313 41.138 40.800 0.041 0.000 1.025 675 D HN 0.595 nan 8.370 nan 0.000 0.511 676 W N 3.844 125.178 121.300 0.057 0.000 2.318 676 W HA -0.273 3.398 4.660 -1.649 0.000 0.313 676 W C 1.767 178.322 176.519 0.060 0.000 1.221 676 W CA 1.232 58.601 57.345 0.040 0.000 1.266 676 W CB -0.026 29.438 29.460 0.007 0.000 1.150 676 W HN 0.302 nan 8.180 nan 0.000 0.496 677 V N -0.532 119.671 119.914 0.482 0.000 2.380 677 V HA -0.323 2.807 4.120 -1.650 0.000 0.251 677 V C 1.581 177.781 176.094 0.177 0.000 1.063 677 V CA 2.134 64.657 62.300 0.372 0.000 1.055 677 V CB -0.918 31.132 31.823 0.377 0.000 0.657 677 V HN 0.316 nan 8.190 nan 0.000 0.455 678 W N -1.328 119.961 121.300 -0.019 0.000 2.630 678 W HA 0.196 3.865 4.660 -1.651 0.000 0.271 678 W C 2.189 178.605 176.519 -0.172 0.000 1.244 678 W CA 0.038 57.340 57.345 -0.071 0.000 1.353 678 W CB -0.113 29.327 29.460 -0.034 0.000 1.080 678 W HN 0.085 nan 8.180 nan 0.000 0.594 679 I N -0.055 120.483 120.570 -0.052 0.000 2.252 679 I HA -0.111 3.069 4.170 -1.650 0.000 0.245 679 I C 0.719 176.643 176.117 -0.320 0.000 1.102 679 I CA 0.850 61.996 61.300 -0.257 0.000 1.385 679 I CB -1.704 36.059 38.000 -0.395 0.000 1.064 679 I HN -0.414 nan 8.210 nan 0.000 0.414 680 V N 4.148 123.775 119.914 -0.477 0.000 2.450 680 V HA 0.044 3.175 4.120 -1.650 0.000 0.281 680 V C -1.845 174.068 176.094 -0.301 0.000 1.019 680 V CA -0.976 61.031 62.300 -0.488 0.000 1.062 680 V CB -0.230 31.044 31.823 -0.916 0.000 0.979 680 V HN 0.145 nan 8.190 nan 0.000 0.477 681 P HA 0.064 nan 4.420 nan 0.000 0.267 681 P C -1.797 175.373 177.300 -0.218 0.000 1.201 681 P CA -0.892 62.084 63.100 -0.206 0.000 0.775 681 P CB 0.049 31.639 31.700 -0.183 0.000 0.854 682 P HA 0.005 nan 4.420 nan 0.000 0.247 682 P C -0.076 177.108 177.300 -0.193 0.000 1.225 682 P CA 1.057 64.037 63.100 -0.200 0.000 0.768 682 P CB -0.029 31.548 31.700 -0.206 0.000 1.020 683 M N -4.337 115.116 119.600 -0.246 0.000 2.470 683 M HA 0.496 3.986 4.480 -1.650 0.000 0.285 683 M C -0.382 175.792 176.300 -0.210 0.000 1.213 683 M CA -0.528 54.633 55.300 -0.233 0.000 0.901 683 M CB 1.959 34.385 32.600 -0.291 0.000 1.718 683 M HN -0.351 nan 8.290 nan 0.000 0.469 684 S N 1.033 116.662 115.700 -0.118 0.000 3.533 684 S HA -0.191 3.289 4.470 -1.650 0.000 0.347 684 S C 1.140 175.696 174.600 -0.074 0.000 1.101 684 S CA 0.981 59.152 58.200 -0.049 0.000 1.009 684 S CB -1.955 61.289 63.200 0.074 0.000 0.916 684 S HN 1.238 nan 8.310 nan 0.000 0.496 685 G N 2.307 111.034 108.800 -0.123 0.000 2.681 685 G HA2 -0.375 2.595 3.960 -1.650 0.000 0.220 685 G HA3 -0.375 2.595 3.960 -1.650 0.000 0.220 685 G C 1.461 176.196 174.900 -0.273 0.000 1.210 685 G CA 1.733 46.760 45.100 -0.122 0.000 0.783 685 G HN 1.335 nan 8.290 nan 0.000 0.609 686 S N 0.706 115.963 115.700 -0.738 0.000 2.555 686 S HA 0.038 3.518 4.470 -1.650 0.000 0.230 686 S C 2.061 176.611 174.600 -0.084 0.000 0.978 686 S CA 1.021 58.637 58.200 -0.972 0.000 0.934 686 S CB -0.414 62.075 63.200 -1.184 0.000 0.766 686 S HN 0.810 nan 8.310 nan 0.000 0.533 687 I N 0.447 121.018 120.570 0.002 0.000 3.875 687 I HA 0.266 3.446 4.170 -1.650 0.000 0.329 687 I C 0.227 176.476 176.117 0.220 0.000 1.295 687 I CA -0.378 61.008 61.300 0.143 0.000 1.129 687 I CB -0.466 37.618 38.000 0.140 0.000 1.008 687 I HN 0.193 nan 8.210 nan 0.000 0.413 688 T N -2.382 112.291 114.554 0.197 0.000 2.895 688 T HA 0.506 3.866 4.350 -1.650 0.000 0.283 688 T C -1.998 172.878 174.700 0.294 0.000 1.014 688 T CA -1.886 60.336 62.100 0.203 0.000 1.037 688 T CB 1.925 70.854 68.868 0.101 0.000 1.006 688 T HN -0.188 nan 8.240 nan 0.000 0.468 689 P HA -0.117 nan 4.420 nan 0.000 0.215 689 P C 1.945 179.454 177.300 0.348 0.000 1.153 689 P CA 1.083 64.373 63.100 0.317 0.000 0.853 689 P CB -0.348 31.481 31.700 0.216 0.000 0.788 690 V N -3.361 116.702 119.914 0.247 0.000 2.688 690 V HA -0.257 2.873 4.120 -1.650 0.000 0.256 690 V C 2.101 178.284 176.094 0.149 0.000 1.084 690 V CA 1.537 63.949 62.300 0.186 0.000 1.103 690 V CB -2.104 29.752 31.823 0.055 0.000 0.688 690 V HN -0.029 nan 8.190 nan 0.000 0.480 691 F N 1.730 121.686 119.950 0.010 0.000 2.171 691 F HA -0.132 3.404 4.527 -1.650 0.000 0.300 691 F C 2.409 178.335 175.800 0.210 0.000 1.090 691 F CA 2.149 60.155 58.000 0.010 0.000 1.293 691 F CB -0.248 38.639 39.000 -0.189 0.000 1.013 691 F HN 0.287 nan 8.300 nan 0.000 0.486 692 H N -0.939 118.436 119.070 0.508 0.000 2.526 692 H HA 0.115 3.681 4.556 -1.650 0.000 0.274 692 H C 0.180 175.735 175.328 0.378 0.000 0.999 692 H CA 0.126 56.428 56.048 0.424 0.000 1.157 692 H CB -0.110 29.899 29.762 0.412 0.000 1.407 692 H HN 0.254 nan 8.280 nan 0.000 0.568 693 Q N 2.077 122.143 119.800 0.442 0.000 2.340 693 Q HA 0.150 3.500 4.340 -1.650 0.000 0.259 693 Q C -0.587 175.636 176.000 0.372 0.000 0.964 693 Q CA -0.451 55.565 55.803 0.355 0.000 0.900 693 Q CB 0.752 29.670 28.738 0.300 0.000 1.228 693 Q HN 0.233 nan 8.270 nan 0.000 0.449 694 E N 3.613 123.978 120.200 0.275 0.000 2.392 694 E HA 0.201 3.561 4.350 -1.650 0.000 0.264 694 E C -0.480 176.250 176.600 0.217 0.000 1.024 694 E CA 0.367 56.889 56.400 0.205 0.000 0.903 694 E CB 0.797 30.601 29.700 0.173 0.000 0.963 694 E HN 0.604 nan 8.360 nan 0.000 0.432 695 M N 2.214 121.951 119.600 0.228 0.000 2.572 695 M HA 0.416 3.906 4.480 -1.650 0.000 0.299 695 M C -1.054 175.365 176.300 0.197 0.000 1.205 695 M CA -0.678 54.775 55.300 0.255 0.000 0.876 695 M CB 1.834 34.635 32.600 0.335 0.000 1.728 695 M HN 0.239 nan 8.290 nan 0.000 0.458 696 L N 1.558 122.914 121.223 0.221 0.000 2.333 696 L HA 0.522 3.873 4.340 -1.650 0.000 0.280 696 L C -0.686 176.285 176.870 0.167 0.000 1.004 696 L CA -0.416 54.558 54.840 0.223 0.000 0.820 696 L CB 1.700 43.946 42.059 0.313 0.000 1.247 696 L HN 0.707 nan 8.230 nan 0.000 0.416 697 N N 2.656 121.447 118.700 0.152 0.000 2.362 697 N HA 0.637 4.387 4.740 -1.650 0.000 0.298 697 N C -1.760 173.849 175.510 0.164 0.000 1.048 697 N CA -0.409 52.658 53.050 0.029 0.000 0.858 697 N CB 1.622 40.135 38.487 0.043 0.000 1.218 697 N HN 0.484 nan 8.380 nan 0.000 0.488 698 Y N -0.642 119.674 120.300 0.026 0.000 2.702 698 Y HA 0.425 3.985 4.550 -1.649 0.000 0.336 698 Y C -1.441 174.457 175.900 -0.004 0.000 1.203 698 Y CA -1.340 56.770 58.100 0.018 0.000 1.072 698 Y CB 0.694 39.179 38.460 0.041 0.000 1.327 698 Y HN 0.221 nan 8.280 nan 0.000 0.456 699 R N 2.032 122.632 120.500 0.166 0.000 2.346 699 R HA 0.773 4.123 4.340 -1.650 0.000 0.311 699 R C -1.361 174.999 176.300 0.100 0.000 0.983 699 R CA -0.785 55.352 56.100 0.061 0.000 0.880 699 R CB 1.522 31.836 30.300 0.023 0.000 1.100 699 R HN 0.677 nan 8.270 nan 0.000 0.453 700 L N 1.524 122.770 121.223 0.039 0.000 2.388 700 L HA 0.527 3.877 4.340 -1.650 0.000 0.264 700 L C 0.108 176.974 176.870 -0.007 0.000 0.998 700 L CA -0.971 53.895 54.840 0.042 0.000 0.817 700 L CB 2.461 44.551 42.059 0.051 0.000 1.338 700 L HN 0.707 nan 8.230 nan 0.000 0.414 701 T N -1.129 113.428 114.554 0.006 0.000 2.940 701 T HA 0.634 3.995 4.350 -1.650 0.000 0.288 701 T C -2.696 172.018 174.700 0.023 0.000 1.033 701 T CA -2.253 59.835 62.100 -0.020 0.000 1.033 701 T CB 1.700 70.560 68.868 -0.014 0.000 1.079 701 T HN 0.194 nan 8.240 nan 0.000 0.496 702 P HA 0.315 nan 4.420 nan 0.000 0.268 702 P C -0.524 176.661 177.300 -0.193 0.000 1.208 702 P CA -0.187 62.826 63.100 -0.145 0.000 0.777 702 P CB 0.485 32.063 31.700 -0.204 0.000 0.875 703 S N 0.366 115.908 115.700 -0.263 0.000 2.607 703 S HA 0.674 4.154 4.470 -1.650 0.000 0.273 703 S C -1.446 172.923 174.600 -0.385 0.000 1.148 703 S CA -0.817 57.218 58.200 -0.275 0.000 0.833 703 S CB 0.764 63.880 63.200 -0.140 0.000 1.130 703 S HN 0.131 nan 8.310 nan 0.000 0.470 704 F N 1.242 121.120 119.950 -0.120 0.000 2.427 704 F HA 0.631 4.167 4.527 -1.651 0.000 0.346 704 F C 0.778 176.471 175.800 -0.179 0.000 1.120 704 F CA -0.337 57.596 58.000 -0.112 0.000 1.033 704 F CB 1.594 40.516 39.000 -0.129 0.000 1.126 704 F HN 0.523 nan 8.300 nan 0.000 0.462 705 E N 2.109 122.324 120.200 0.025 0.000 2.359 705 E HA 0.307 3.667 4.350 -1.650 0.000 0.266 705 E C -1.183 175.374 176.600 -0.073 0.000 0.920 705 E CA -0.879 55.449 56.400 -0.119 0.000 0.788 705 E CB 2.137 31.806 29.700 -0.052 0.000 1.279 705 E HN 0.503 nan 8.360 nan 0.000 0.438 706 Y N 0.709 121.016 120.300 0.011 0.000 2.295 706 Y HA 0.192 3.752 4.550 -1.651 0.000 0.331 706 Y C 0.953 176.840 175.900 -0.021 0.000 1.311 706 Y CA -0.268 57.826 58.100 -0.009 0.000 1.430 706 Y CB 1.014 39.459 38.460 -0.026 0.000 1.339 706 Y HN 0.304 nan 8.280 nan 0.000 0.552 707 Q N 0.154 120.033 119.800 0.133 0.000 2.426 707 Q HA 0.466 3.816 4.340 -1.650 0.000 0.278 707 Q C -3.190 172.764 176.000 -0.077 0.000 1.007 707 Q CA -2.325 53.489 55.803 0.017 0.000 0.850 707 Q CB 1.570 30.309 28.738 0.002 0.000 1.427 707 Q HN 0.291 nan 8.270 nan 0.000 0.391 708 P HA 0.000 nan 4.420 nan 0.000 0.264 708 P C -0.847 176.234 177.300 -0.364 0.000 1.179 708 P CA 0.219 63.198 63.100 -0.201 0.000 0.763 708 P CB 0.370 31.974 31.700 -0.160 0.000 0.806 709 D N 4.050 124.125 120.400 -0.540 0.000 2.488 709 D HA -0.040 3.610 4.640 -1.650 0.000 0.238 709 D C -0.965 174.702 176.300 -1.054 0.000 1.138 709 D CA -0.853 52.528 54.000 -1.032 0.000 0.873 709 D CB 0.518 40.344 40.800 -1.623 0.000 1.183 709 D HN 0.281 nan 8.370 nan 0.000 0.458 710 P HA -0.171 nan 4.420 nan 0.000 0.216 710 P C 1.477 178.173 177.300 -1.008 0.000 1.153 710 P CA 1.472 63.912 63.100 -1.100 0.000 0.858 710 P CB -0.173 30.500 31.700 -1.712 0.000 0.789 711 W N 0.930 121.685 121.300 -0.908 0.000 2.465 711 W HA 0.033 3.700 4.660 -1.656 0.000 0.268 711 W C 1.368 177.893 176.519 0.010 0.000 1.242 711 W CA 0.771 57.938 57.345 -0.297 0.000 1.248 711 W CB -2.509 26.989 29.460 0.063 0.000 1.118 711 W HN -0.077 nan 8.180 nan 0.000 0.587 712 N N 0.023 118.576 118.700 -0.245 0.000 2.521 712 N HA -0.023 3.728 4.740 -1.650 0.000 0.188 712 N C 0.821 176.316 175.510 -0.024 0.000 1.146 712 N CA 1.274 54.293 53.050 -0.051 0.000 0.893 712 N CB 0.022 38.399 38.487 -0.184 0.000 0.975 712 N HN 0.356 nan 8.380 nan 0.000 0.451 713 T N -4.718 109.811 114.554 -0.041 0.000 3.252 713 T HA 0.035 3.395 4.350 -1.650 0.000 0.295 713 T C -0.243 174.497 174.700 0.066 0.000 0.897 713 T CA -0.468 61.632 62.100 -0.000 0.000 0.905 713 T CB -0.291 68.541 68.868 -0.060 0.000 1.202 713 T HN 0.070 nan 8.240 nan 0.000 0.592 714 H N 2.537 121.616 119.070 0.016 0.000 2.582 714 H HA 0.554 4.123 4.556 -1.646 0.000 0.345 714 H C 0.063 175.453 175.328 0.104 0.000 1.104 714 H CA -0.378 55.685 56.048 0.026 0.000 1.390 714 H CB 1.395 31.176 29.762 0.032 0.000 1.461 714 H HN 0.236 nan 8.280 nan 0.000 0.551 715 V N 3.428 122.939 119.914 -0.673 0.000 2.288 715 V HA 0.260 3.390 4.120 -1.650 0.000 0.266 715 V C -0.171 175.582 176.094 -0.570 0.000 1.048 715 V CA -1.068 60.999 62.300 -0.388 0.000 0.842 715 V CB -1.078 30.617 31.823 -0.214 0.000 1.064 715 V HN 0.601 nan 8.190 nan 0.000 0.472 716 W N 0.000 121.118 121.300 -0.303 0.000 2.388 716 W HA 0.000 3.668 4.660 -1.653 0.000 0.303 716 W CA 0.000 57.292 57.345 -0.088 0.000 1.226 716 W CB 0.000 29.493 29.460 0.056 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535