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 3jx4_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY 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 0.000 176.606 176.300 0.511 0.000 0.893 299 R CA 0.000 56.271 56.100 0.285 0.000 0.921 299 R CB 0.000 30.424 30.300 0.207 0.000 0.687 300 F N 2.474 122.492 119.950 0.113 0.000 2.385 300 F HA 0.587 4.381 4.527 -1.222 0.000 0.336 300 F C -0.125 175.725 175.800 0.082 0.000 1.100 300 F CA -0.659 57.417 58.000 0.127 0.000 1.116 300 F CB 1.202 40.238 39.000 0.061 0.000 1.166 300 F HN 0.002 nan 8.300 nan 0.000 0.511 301 L N 3.034 124.379 121.223 0.202 0.000 2.408 301 L HA 0.480 4.087 4.340 -1.222 0.000 0.268 301 L C -0.593 176.324 176.870 0.079 0.000 0.986 301 L CA -0.904 53.975 54.840 0.066 0.000 0.820 301 L CB 2.393 44.382 42.059 -0.116 0.000 1.303 301 L HN 0.469 nan 8.230 nan 0.000 0.411 302 K N 2.034 122.466 120.400 0.054 0.000 2.130 302 K HA 0.704 4.290 4.320 -1.222 0.000 0.268 302 K C -0.948 175.650 176.600 -0.003 0.000 0.983 302 K CA -0.717 55.584 56.287 0.023 0.000 0.893 302 K CB 2.324 34.829 32.500 0.009 0.000 1.066 302 K HN 0.403 nan 8.250 nan 0.000 0.450 303 V N -0.462 119.417 119.914 -0.058 0.000 2.540 303 V HA 0.518 3.905 4.120 -1.222 0.000 0.302 303 V C -0.643 175.377 176.094 -0.123 0.000 1.035 303 V CA -1.004 61.260 62.300 -0.060 0.000 0.873 303 V CB 1.474 33.259 31.823 -0.063 0.000 0.992 303 V HN 0.694 nan 8.190 nan 0.000 0.428 304 K N 3.340 123.677 120.400 -0.104 0.000 2.207 304 K HA 0.421 4.008 4.320 -1.222 0.000 0.255 304 K C -0.801 175.698 176.600 -0.168 0.000 0.941 304 K CA -0.692 55.448 56.287 -0.245 0.000 0.825 304 K CB 1.688 33.887 32.500 -0.502 0.000 1.119 304 K HN 0.898 nan 8.250 nan 0.000 0.430 305 N N 3.489 122.093 118.700 -0.160 0.000 2.426 305 N HA 0.094 4.100 4.740 -1.222 0.000 0.275 305 N C -0.413 175.056 175.510 -0.069 0.000 1.019 305 N CA -0.251 52.802 53.050 0.005 0.000 0.941 305 N CB 0.545 39.051 38.487 0.032 0.000 1.123 305 N HN 0.630 nan 8.380 nan 0.000 0.486 306 W N 2.015 123.389 121.300 0.124 0.000 3.345 306 W HA 0.232 4.158 4.660 -1.223 0.000 0.282 306 W C 1.856 178.425 176.519 0.083 0.000 1.302 306 W CA -0.348 57.064 57.345 0.112 0.000 1.724 306 W CB 0.513 30.063 29.460 0.149 0.000 1.104 306 W HN 0.630 nan 8.180 nan 0.000 0.694 307 E N -0.561 119.749 120.200 0.184 0.000 2.290 307 E HA -0.062 3.555 4.350 -1.222 0.000 0.199 307 E C 1.731 178.330 176.600 -0.002 0.000 0.912 307 E CA 1.494 57.892 56.400 -0.003 0.000 0.924 307 E CB 0.337 29.940 29.700 -0.161 0.000 0.901 307 E HN 0.207 nan 8.360 nan 0.000 0.487 308 T N -2.644 111.911 114.554 0.003 0.000 3.044 308 T HA 0.145 3.761 4.350 -1.222 0.000 0.260 308 T C 0.292 174.962 174.700 -0.051 0.000 1.019 308 T CA 0.423 62.511 62.100 -0.020 0.000 0.921 308 T CB 0.399 69.260 68.868 -0.012 0.000 1.053 308 T HN -0.047 nan 8.240 nan 0.000 0.533 309 D N 0.013 120.360 120.400 -0.090 0.000 2.978 309 D HA -0.135 3.772 4.640 -1.222 0.000 0.205 309 D C 0.007 176.214 176.300 -0.155 0.000 1.093 309 D CA 0.681 54.587 54.000 -0.157 0.000 1.006 309 D CB -1.844 38.886 40.800 -0.117 0.000 1.116 309 D HN 0.463 nan 8.370 nan 0.000 0.419 310 V N 0.771 120.616 119.914 -0.115 0.000 2.599 310 V HA 0.154 3.541 4.120 -1.222 0.000 0.300 310 V C 0.791 176.796 176.094 -0.148 0.000 1.034 310 V CA 0.184 62.418 62.300 -0.109 0.000 1.115 310 V CB 1.356 33.131 31.823 -0.079 0.000 0.934 310 V HN 0.005 nan 8.190 nan 0.000 0.485 311 V N 7.070 126.898 119.914 -0.143 0.000 2.540 311 V HA 0.556 3.942 4.120 -1.222 0.000 0.302 311 V C -0.251 175.751 176.094 -0.154 0.000 1.035 311 V CA -0.590 61.615 62.300 -0.158 0.000 0.873 311 V CB 1.705 33.446 31.823 -0.137 0.000 0.992 311 V HN 0.633 nan 8.190 nan 0.000 0.428 312 L N 2.992 124.083 121.223 -0.220 0.000 2.354 312 L HA 0.686 4.293 4.340 -1.222 0.000 0.269 312 L C -0.032 176.768 176.870 -0.117 0.000 1.005 312 L CA -0.503 54.187 54.840 -0.251 0.000 0.819 312 L CB 2.449 44.111 42.059 -0.661 0.000 1.311 312 L HN 0.523 nan 8.230 nan 0.000 0.423 313 T N 0.123 114.708 114.554 0.051 0.000 2.767 313 T HA 0.178 3.795 4.350 -1.222 0.000 0.284 313 T C -0.644 174.194 174.700 0.229 0.000 0.973 313 T CA -0.384 61.791 62.100 0.124 0.000 0.996 313 T CB 1.153 70.089 68.868 0.112 0.000 0.927 313 T HN 0.441 nan 8.240 nan 0.000 0.456 314 D N 2.398 122.934 120.400 0.227 0.000 2.274 314 D HA 0.183 4.089 4.640 -1.222 0.000 0.239 314 D C 0.884 177.180 176.300 -0.006 0.000 1.104 314 D CA -0.270 53.842 54.000 0.188 0.000 0.840 314 D CB 1.420 42.374 40.800 0.256 0.000 1.100 314 D HN 0.625 nan 8.370 nan 0.000 0.477 315 T N 1.169 115.614 114.554 -0.182 0.000 2.990 315 T HA -0.025 3.591 4.350 -1.222 0.000 0.249 315 T C 1.842 176.357 174.700 -0.307 0.000 1.039 315 T CA -0.249 61.630 62.100 -0.368 0.000 1.036 315 T CB 0.185 68.738 68.868 -0.524 0.000 0.994 315 T HN 0.240 nan 8.240 nan 0.000 0.489 316 L N 2.890 123.991 121.223 -0.204 0.000 2.201 316 L HA -0.039 3.568 4.340 -1.222 0.000 0.212 316 L C 2.617 179.319 176.870 -0.281 0.000 1.105 316 L CA 1.525 56.264 54.840 -0.169 0.000 0.775 316 L CB -0.738 41.285 42.059 -0.060 0.000 0.913 316 L HN 0.537 nan 8.230 nan 0.000 0.440 317 H N -1.161 117.536 119.070 -0.622 0.000 2.456 317 H HA -0.138 3.685 4.556 -1.223 0.000 0.296 317 H C 1.853 176.900 175.328 -0.470 0.000 1.079 317 H CA 1.616 57.023 56.048 -1.068 0.000 1.322 317 H CB -0.701 28.370 29.762 -1.150 0.000 1.388 317 H HN 0.423 nan 8.280 nan 0.000 0.538 318 L N 0.653 121.329 121.223 -0.912 0.000 2.376 318 L HA -0.045 3.561 4.340 -1.222 0.000 0.219 318 L C 2.101 178.809 176.870 -0.270 0.000 1.133 318 L CA 0.951 55.465 54.840 -0.544 0.000 0.816 318 L CB -0.211 41.556 42.059 -0.487 0.000 0.933 318 L HN 0.124 nan 8.230 nan 0.000 0.449 319 K N -0.022 120.242 120.400 -0.227 0.000 2.505 319 K HA 0.057 3.643 4.320 -1.222 0.000 0.192 319 K C 0.893 177.463 176.600 -0.050 0.000 1.025 319 K CA -0.052 56.171 56.287 -0.108 0.000 1.086 319 K CB 0.110 32.563 32.500 -0.077 0.000 0.840 319 K HN 0.204 nan 8.250 nan 0.000 0.514 320 S N -0.025 115.634 115.700 -0.068 0.000 2.548 320 S HA 0.070 3.806 4.470 -1.222 0.000 0.277 320 S C 0.872 175.482 174.600 0.016 0.000 1.315 320 S CA -0.276 57.939 58.200 0.025 0.000 1.050 320 S CB 1.610 64.841 63.200 0.052 0.000 0.918 320 S HN 0.120 nan 8.310 nan 0.000 0.497 321 T N 4.037 118.614 114.554 0.038 0.000 3.156 321 T HA 0.338 3.955 4.350 -1.222 0.000 0.236 321 T C 0.721 175.438 174.700 0.028 0.000 0.978 321 T CA -0.024 62.090 62.100 0.024 0.000 1.240 321 T CB -0.506 68.375 68.868 0.021 0.000 0.951 321 T HN 0.616 nan 8.240 nan 0.000 0.420 322 L N 1.962 123.205 121.223 0.033 0.000 2.474 322 L HA 0.362 3.969 4.340 -1.222 0.000 0.259 322 L C 0.266 177.158 176.870 0.037 0.000 1.232 322 L CA -0.343 54.514 54.840 0.028 0.000 0.821 322 L CB 0.233 42.303 42.059 0.018 0.000 1.108 322 L HN 0.306 nan 8.230 nan 0.000 0.495 323 E N -0.927 119.291 120.200 0.030 0.000 2.313 323 E HA 0.110 3.727 4.350 -1.222 0.000 0.272 323 E C 0.578 177.200 176.600 0.037 0.000 1.038 323 E CA 0.020 56.440 56.400 0.034 0.000 0.863 323 E CB 1.351 31.068 29.700 0.028 0.000 1.060 323 E HN 0.659 nan 8.360 nan 0.000 0.402 324 T N -0.830 113.751 114.554 0.044 0.000 3.044 324 T HA 0.218 3.835 4.350 -1.222 0.000 0.255 324 T C 1.446 176.171 174.700 0.041 0.000 1.073 324 T CA 0.387 62.515 62.100 0.046 0.000 1.125 324 T CB 0.151 69.055 68.868 0.059 0.000 0.908 324 T HN 0.713 nan 8.240 nan 0.000 0.480 325 G N 0.342 109.165 108.800 0.040 0.000 2.259 325 G HA2 -0.224 3.003 3.960 -1.222 0.000 0.217 325 G HA3 -0.224 3.003 3.960 -1.222 0.000 0.217 325 G C 0.313 175.238 174.900 0.041 0.000 1.001 325 G CA -0.246 44.879 45.100 0.041 0.000 0.627 325 G HN 0.733 nan 8.290 nan 0.000 0.501 326 C N 2.047 121.372 119.300 0.040 0.000 2.534 326 C HA 0.809 4.535 4.460 -1.222 0.000 0.385 326 C C 1.165 176.173 174.990 0.029 0.000 1.264 326 C CA 0.693 59.733 59.018 0.036 0.000 2.342 326 C CB 0.787 28.547 27.740 0.034 0.000 2.564 326 C HN 0.957 nan 8.230 nan 0.000 0.603 327 T N -0.960 113.610 114.554 0.025 0.000 2.858 327 T HA 0.394 4.010 4.350 -1.222 0.000 0.285 327 T C 0.506 175.185 174.700 -0.035 0.000 1.052 327 T CA -0.511 61.595 62.100 0.010 0.000 1.009 327 T CB 0.962 69.856 68.868 0.043 0.000 1.241 327 T HN 0.553 nan 8.240 nan 0.000 0.542 328 E N -0.145 119.985 120.200 -0.116 0.000 2.204 328 E HA -0.095 3.521 4.350 -1.222 0.000 0.195 328 E C 1.592 178.021 176.600 -0.285 0.000 0.990 328 E CA 1.376 57.629 56.400 -0.246 0.000 0.821 328 E CB -0.208 29.251 29.700 -0.401 0.000 0.750 328 E HN 0.580 nan 8.360 nan 0.000 0.477 329 H N -1.199 117.877 119.070 0.010 0.000 2.595 329 H HA 0.388 4.210 4.556 -1.223 0.000 0.265 329 H C 0.143 175.476 175.328 0.008 0.000 0.953 329 H CA 0.183 56.236 56.048 0.008 0.000 1.197 329 H CB 0.885 30.652 29.762 0.008 0.000 1.438 329 H HN 0.106 nan 8.280 nan 0.000 0.531 330 I N 0.468 121.097 120.570 0.098 0.000 2.644 330 I HA 0.172 3.608 4.170 -1.222 0.000 0.291 330 I C -1.046 175.095 176.117 0.040 0.000 1.180 330 I CA -0.709 60.630 61.300 0.065 0.000 1.040 330 I CB 2.022 40.063 38.000 0.067 0.000 1.255 330 I HN 0.002 nan 8.210 nan 0.000 0.422 331 C N 7.636 126.955 119.300 0.031 0.000 2.307 331 C HA 0.510 4.237 4.460 -1.222 0.000 0.340 331 C C 0.882 175.893 174.990 0.036 0.000 1.275 331 C CA -0.436 58.597 59.018 0.026 0.000 1.811 331 C CB 0.400 28.147 27.740 0.012 0.000 2.372 331 C HN 0.869 nan 8.230 nan 0.000 0.531 332 M N 4.626 124.252 119.600 0.044 0.000 2.484 332 M HA 0.180 3.926 4.480 -1.222 0.000 0.307 332 M C 1.863 178.206 176.300 0.073 0.000 1.149 332 M CA 0.120 55.454 55.300 0.056 0.000 0.972 332 M CB 0.147 32.779 32.600 0.054 0.000 1.400 332 M HN 1.025 nan 8.290 nan 0.000 0.508 333 G N 1.008 109.852 108.800 0.073 0.000 2.479 333 G HA2 -0.220 3.007 3.960 -1.222 0.000 0.220 333 G HA3 -0.220 3.007 3.960 -1.222 0.000 0.220 333 G C 1.470 176.462 174.900 0.153 0.000 1.115 333 G CA 1.509 46.670 45.100 0.102 0.000 0.757 333 G HN 0.574 nan 8.290 nan 0.000 0.560 334 S N -0.290 115.489 115.700 0.132 0.000 2.575 334 S HA 0.300 4.036 4.470 -1.222 0.000 0.215 334 S C 0.781 175.485 174.600 0.173 0.000 0.966 334 S CA -0.569 57.729 58.200 0.164 0.000 0.911 334 S CB 0.056 63.323 63.200 0.112 0.000 0.780 334 S HN 0.025 nan 8.310 nan 0.000 0.514 335 I N 2.890 123.546 120.570 0.145 0.000 2.471 335 I HA 0.135 3.572 4.170 -1.222 0.000 0.286 335 I C 1.616 177.838 176.117 0.176 0.000 1.079 335 I CA -0.252 61.127 61.300 0.132 0.000 1.398 335 I CB 0.502 38.556 38.000 0.091 0.000 1.403 335 I HN 0.021 nan 8.210 nan 0.000 0.530 336 V N 6.875 126.903 119.914 0.190 0.000 2.358 336 V HA -0.119 3.267 4.120 -1.222 0.000 0.246 336 V C 0.727 176.901 176.094 0.134 0.000 1.047 336 V CA 1.305 63.752 62.300 0.244 0.000 1.035 336 V CB -0.328 31.628 31.823 0.223 0.000 0.658 336 V HN 0.599 nan 8.190 nan 0.000 0.452 337 L N 1.471 122.746 121.223 0.086 0.000 2.471 337 L HA 0.603 4.210 4.340 -1.222 0.000 0.263 337 L C -2.335 174.575 176.870 0.068 0.000 0.985 337 L CA -1.560 53.329 54.840 0.082 0.000 0.868 337 L CB 0.923 43.009 42.059 0.044 0.000 1.203 337 L HN 0.051 nan 8.230 nan 0.000 0.429 351 K N 0.272 120.692 120.400 0.032 0.000 2.103 351 K HA -0.027 3.559 4.320 -1.222 0.000 0.204 351 K C 1.121 177.756 176.600 0.058 0.000 1.052 351 K CA 1.335 57.648 56.287 0.043 0.000 0.945 351 K CB -0.191 32.321 32.500 0.020 0.000 0.722 351 K HN 0.413 nan 8.250 nan 0.000 0.443 352 D N 1.258 121.684 120.400 0.044 0.000 2.178 352 D HA -0.128 3.778 4.640 -1.222 0.000 0.201 352 D C 1.856 178.195 176.300 0.064 0.000 0.980 352 D CA 1.209 55.239 54.000 0.050 0.000 0.842 352 D CB 0.142 40.961 40.800 0.031 0.000 0.948 352 D HN 0.272 nan 8.370 nan 0.000 0.472 353 Q N -0.898 118.935 119.800 0.056 0.000 2.297 353 Q HA 0.057 3.664 4.340 -1.222 0.000 0.203 353 Q C 1.839 177.877 176.000 0.062 0.000 0.931 353 Q CA 0.057 55.889 55.803 0.048 0.000 0.885 353 Q CB 0.174 28.931 28.738 0.031 0.000 0.991 353 Q HN 0.177 nan 8.270 nan 0.000 0.498 354 L N 0.316 121.591 121.223 0.086 0.000 2.027 354 L HA -0.092 3.514 4.340 -1.222 0.000 0.206 354 L C 1.989 178.930 176.870 0.119 0.000 1.074 354 L CA 1.589 56.496 54.840 0.112 0.000 0.745 354 L CB -0.634 41.510 42.059 0.142 0.000 0.898 354 L HN 0.116 nan 8.230 nan 0.000 0.433 355 F N 1.586 121.526 119.950 -0.015 0.000 2.134 355 F HA -0.063 3.730 4.527 -1.223 0.000 0.299 355 F C -0.568 175.215 175.800 -0.028 0.000 1.097 355 F CA 1.234 59.202 58.000 -0.053 0.000 1.264 355 F CB -1.680 37.283 39.000 -0.061 0.000 1.001 355 F HN 0.176 nan 8.300 nan 0.000 0.479 356 P HA -0.187 nan 4.420 nan 0.000 0.215 356 P C 2.218 179.415 177.300 -0.171 0.000 1.153 356 P CA 1.709 64.686 63.100 -0.206 0.000 0.853 356 P CB -0.231 31.439 31.700 -0.052 0.000 0.788 357 L N -0.655 120.525 121.223 -0.072 0.000 2.046 357 L HA -0.168 3.438 4.340 -1.222 0.000 0.208 357 L C 2.720 179.599 176.870 0.015 0.000 1.077 357 L CA 1.710 56.546 54.840 -0.007 0.000 0.747 357 L CB -1.271 40.804 42.059 0.028 0.000 0.896 357 L HN -0.052 nan 8.230 nan 0.000 0.432 358 A N 0.133 122.924 122.820 -0.049 0.000 1.877 358 A HA -0.270 3.317 4.320 -1.222 0.000 0.216 358 A C 2.391 179.919 177.584 -0.094 0.000 1.186 358 A CA 2.086 54.098 52.037 -0.041 0.000 0.620 358 A CB -0.477 18.328 19.000 -0.324 0.000 0.822 358 A HN 0.332 nan 8.150 nan 0.000 0.443 359 K N -0.218 119.959 120.400 -0.371 0.000 2.026 359 K HA -0.217 3.369 4.320 -1.222 0.000 0.208 359 K C 2.143 178.684 176.600 -0.099 0.000 1.048 359 K CA 1.692 57.776 56.287 -0.338 0.000 0.929 359 K CB -0.205 31.941 32.500 -0.591 0.000 0.713 359 K HN 0.622 nan 8.250 nan 0.000 0.439 360 E N -0.179 119.989 120.200 -0.053 0.000 2.085 360 E HA -0.237 3.379 4.350 -1.222 0.000 0.194 360 E C 1.913 178.583 176.600 0.117 0.000 0.994 360 E CA 1.374 57.797 56.400 0.037 0.000 0.801 360 E CB -0.230 29.494 29.700 0.039 0.000 0.743 360 E HN 0.396 nan 8.360 nan 0.000 0.453 361 F N 1.357 121.318 119.950 0.018 0.000 2.113 361 F HA -0.095 3.699 4.527 -1.221 0.000 0.297 361 F C 2.036 177.884 175.800 0.080 0.000 1.103 361 F CA 1.243 59.283 58.000 0.066 0.000 1.248 361 F CB -0.305 38.746 39.000 0.085 0.000 0.999 361 F HN -0.024 nan 8.300 nan 0.000 0.475 362 L N 0.073 121.233 121.223 -0.104 0.000 2.131 362 L HA -0.200 3.406 4.340 -1.222 0.000 0.210 362 L C 2.018 178.840 176.870 -0.080 0.000 1.092 362 L CA 1.244 56.013 54.840 -0.119 0.000 0.759 362 L CB -0.851 41.261 42.059 0.088 0.000 0.903 362 L HN 0.090 nan 8.230 nan 0.000 0.435 363 D N -0.025 120.360 120.400 -0.024 0.000 2.117 363 D HA -0.206 3.700 4.640 -1.222 0.000 0.197 363 D C 2.309 178.646 176.300 0.062 0.000 0.987 363 D CA 1.340 55.372 54.000 0.052 0.000 0.829 363 D CB -0.075 40.841 40.800 0.195 0.000 0.961 363 D HN 0.544 nan 8.370 nan 0.000 0.460 364 Q N -0.948 118.825 119.800 -0.044 0.000 2.245 364 Q HA -0.138 3.468 4.340 -1.222 0.000 0.201 364 Q C 2.027 177.853 176.000 -0.291 0.000 0.955 364 Q CA 0.656 56.416 55.803 -0.071 0.000 0.870 364 Q CB -0.549 28.195 28.738 0.009 0.000 0.945 364 Q HN 0.365 nan 8.270 nan 0.000 0.461 365 Y N 0.864 120.738 120.300 -0.710 0.000 2.133 365 Y HA -0.231 3.586 4.550 -1.222 0.000 0.287 365 Y C 1.513 176.974 175.900 -0.732 0.000 1.134 365 Y CA 1.475 58.903 58.100 -1.121 0.000 1.133 365 Y CB -0.373 37.290 38.460 -1.327 0.000 0.987 365 Y HN 0.021 nan 8.280 nan 0.000 0.502 366 Y N -0.602 119.295 120.300 -0.672 0.000 2.352 366 Y HA -0.187 3.629 4.550 -1.222 0.000 0.292 366 Y C 3.028 178.703 175.900 -0.375 0.000 1.136 366 Y CA 1.624 59.338 58.100 -0.643 0.000 1.227 366 Y CB -0.629 37.300 38.460 -0.885 0.000 0.991 366 Y HN 0.248 nan 8.280 nan 0.000 0.545 367 S N -0.614 115.044 115.700 -0.070 0.000 2.368 367 S HA -0.182 3.555 4.470 -1.222 0.000 0.224 367 S C 2.346 176.878 174.600 -0.113 0.000 1.029 367 S CA 1.463 59.685 58.200 0.036 0.000 0.988 367 S CB -0.593 62.644 63.200 0.061 0.000 0.838 367 S HN 0.566 nan 8.310 nan 0.000 0.462 368 S N 2.118 117.681 115.700 -0.229 0.000 2.406 368 S HA -0.013 3.723 4.470 -1.222 0.000 0.228 368 S C 1.849 176.324 174.600 -0.209 0.000 1.020 368 S CA 0.931 59.035 58.200 -0.160 0.000 0.965 368 S CB -0.976 62.176 63.200 -0.080 0.000 0.798 368 S HN 0.817 nan 8.310 nan 0.000 0.488 369 I N -2.019 118.310 120.570 -0.402 0.000 3.684 369 I HA 0.349 3.785 4.170 -1.222 0.000 0.304 369 I C 0.242 176.243 176.117 -0.193 0.000 1.278 369 I CA -0.078 61.015 61.300 -0.344 0.000 1.272 369 I CB -0.495 37.161 38.000 -0.573 0.000 1.029 369 I HN 0.066 nan 8.210 nan 0.000 0.458 370 K N 1.773 122.094 120.400 -0.130 0.000 3.192 370 K HA -0.145 3.441 4.320 -1.222 0.000 0.278 370 K C -0.019 176.583 176.600 0.004 0.000 1.164 370 K CA 0.697 56.958 56.287 -0.043 0.000 0.816 370 K CB -1.283 31.196 32.500 -0.036 0.000 1.256 370 K HN 0.632 nan 8.250 nan 0.000 0.497 371 R N -0.052 120.465 120.500 0.027 0.000 2.629 371 R HA 0.148 3.754 4.340 -1.222 0.000 0.408 371 R C 0.002 176.400 176.300 0.164 0.000 1.057 371 R CA -0.459 55.700 56.100 0.097 0.000 1.119 371 R CB 0.239 30.608 30.300 0.117 0.000 1.403 371 R HN 0.089 nan 8.270 nan 0.000 0.576 372 F N 1.975 121.935 119.950 0.017 0.000 2.623 372 F HA 0.073 3.867 4.527 -1.223 0.000 0.383 372 F C 1.487 177.378 175.800 0.151 0.000 1.077 372 F CA 1.896 59.937 58.000 0.067 0.000 1.268 372 F CB 0.601 39.607 39.000 0.010 0.000 1.053 372 F HN 0.508 nan 8.300 nan 0.000 0.571 373 G N 3.499 112.245 108.800 -0.091 0.000 2.160 373 G HA2 -0.268 2.958 3.960 -1.222 0.000 0.251 373 G HA3 -0.268 2.958 3.960 -1.222 0.000 0.251 373 G C 0.119 174.981 174.900 -0.062 0.000 1.008 373 G CA 0.361 45.380 45.100 -0.135 0.000 0.724 373 G HN 1.153 nan 8.290 nan 0.000 0.514 374 S N -1.428 114.261 115.700 -0.019 0.000 2.713 374 S HA 0.651 4.387 4.470 -1.222 0.000 0.283 374 S C 1.302 175.857 174.600 -0.074 0.000 1.161 374 S CA 0.248 58.439 58.200 -0.016 0.000 0.999 374 S CB 2.050 65.276 63.200 0.043 0.000 1.039 374 S HN 0.351 nan 8.310 nan 0.000 0.548 375 K N 0.472 120.842 120.400 -0.050 0.000 2.057 375 K HA -0.080 3.506 4.320 -1.222 0.000 0.207 375 K C 2.281 178.840 176.600 -0.068 0.000 1.049 375 K CA 1.287 57.534 56.287 -0.066 0.000 0.931 375 K CB -0.923 31.553 32.500 -0.039 0.000 0.714 375 K HN 0.758 nan 8.250 nan 0.000 0.440 376 A N 0.784 123.595 122.820 -0.014 0.000 1.917 376 A HA -0.282 3.305 4.320 -1.222 0.000 0.219 376 A C 2.045 179.540 177.584 -0.149 0.000 1.182 376 A CA 2.039 54.093 52.037 0.028 0.000 0.633 376 A CB -1.082 18.017 19.000 0.164 0.000 0.819 376 A HN 0.655 nan 8.150 nan 0.000 0.448 377 H N -1.321 117.436 119.070 -0.521 0.000 2.256 377 H HA -0.147 3.676 4.556 -1.223 0.000 0.299 377 H C 2.117 177.052 175.328 -0.655 0.000 1.071 377 H CA 1.620 56.971 56.048 -1.162 0.000 1.280 377 H CB -0.121 29.097 29.762 -0.908 0.000 1.370 377 H HN 0.340 nan 8.280 nan 0.000 0.490 378 M N 0.986 120.308 119.600 -0.464 0.000 2.144 378 M HA -0.165 3.581 4.480 -1.222 0.000 0.260 378 M C 1.611 177.773 176.300 -0.230 0.000 1.067 378 M CA 1.244 56.303 55.300 -0.401 0.000 1.095 378 M CB -0.817 31.606 32.600 -0.295 0.000 1.365 378 M HN 0.377 nan 8.290 nan 0.000 0.406 379 D N -0.318 119.984 120.400 -0.163 0.000 2.123 379 D HA -0.126 3.780 4.640 -1.222 0.000 0.200 379 D C 2.056 178.323 176.300 -0.054 0.000 0.976 379 D CA 1.135 55.084 54.000 -0.086 0.000 0.831 379 D CB -0.331 40.440 40.800 -0.048 0.000 0.974 379 D HN 0.307 nan 8.370 nan 0.000 0.469 380 R N 0.434 120.903 120.500 -0.052 0.000 2.120 380 R HA -0.084 3.522 4.340 -1.222 0.000 0.234 380 R C 1.982 178.287 176.300 0.009 0.000 1.123 380 R CA 0.813 56.926 56.100 0.020 0.000 0.975 380 R CB -0.621 29.746 30.300 0.112 0.000 0.866 380 R HN 0.082 nan 8.270 nan 0.000 0.446 381 L N 0.799 121.989 121.223 -0.055 0.000 2.093 381 L HA -0.054 3.553 4.340 -1.222 0.000 0.208 381 L C 2.157 179.059 176.870 0.054 0.000 1.085 381 L CA 2.074 56.906 54.840 -0.014 0.000 0.755 381 L CB -0.523 41.461 42.059 -0.125 0.000 0.904 381 L HN 0.340 nan 8.230 nan 0.000 0.435 382 E N -0.549 119.642 120.200 -0.015 0.000 2.076 382 E HA -0.225 3.391 4.350 -1.222 0.000 0.190 382 E C 2.148 178.729 176.600 -0.031 0.000 0.979 382 E CA 1.114 57.494 56.400 -0.033 0.000 0.807 382 E CB -0.157 29.507 29.700 -0.060 0.000 0.761 382 E HN 0.503 nan 8.360 nan 0.000 0.454 383 E N -0.467 119.727 120.200 -0.010 0.000 2.160 383 E HA -0.173 3.444 4.350 -1.222 0.000 0.195 383 E C 1.721 178.331 176.600 0.016 0.000 0.991 383 E CA 1.286 57.690 56.400 0.007 0.000 0.810 383 E CB 0.175 29.894 29.700 0.030 0.000 0.742 383 E HN 0.207 nan 8.360 nan 0.000 0.466 384 V N 1.455 121.379 119.914 0.018 0.000 2.446 384 V HA -0.176 3.210 4.120 -1.222 0.000 0.244 384 V C 2.348 178.415 176.094 -0.045 0.000 1.039 384 V CA 1.469 63.749 62.300 -0.033 0.000 1.045 384 V CB -0.580 31.161 31.823 -0.137 0.000 0.681 384 V HN 0.397 nan 8.190 nan 0.000 0.459 385 N N 0.906 119.598 118.700 -0.013 0.000 2.149 385 N HA -0.220 3.787 4.740 -1.222 0.000 0.188 385 N C 1.757 177.112 175.510 -0.257 0.000 1.019 385 N CA 1.516 54.357 53.050 -0.348 0.000 0.857 385 N CB -0.017 38.080 38.487 -0.649 0.000 0.997 385 N HN 0.469 nan 8.380 nan 0.000 0.426 386 K N 0.271 120.587 120.400 -0.140 0.000 2.366 386 K HA -0.044 3.542 4.320 -1.222 0.000 0.198 386 K C 1.576 178.146 176.600 -0.050 0.000 1.044 386 K CA 0.422 56.650 56.287 -0.098 0.000 0.973 386 K CB 0.154 32.613 32.500 -0.068 0.000 0.767 386 K HN 0.339 nan 8.250 nan 0.000 0.475 387 E N 0.827 121.016 120.200 -0.018 0.000 2.340 387 E HA -0.006 3.611 4.350 -1.222 0.000 0.194 387 E C 1.683 178.309 176.600 0.043 0.000 0.996 387 E CA 0.194 56.615 56.400 0.035 0.000 0.869 387 E CB 0.274 30.032 29.700 0.095 0.000 0.835 387 E HN 0.181 nan 8.360 nan 0.000 0.493 388 I N 1.109 121.687 120.570 0.014 0.000 2.235 388 I HA -0.167 3.269 4.170 -1.222 0.000 0.241 388 I C 2.294 178.405 176.117 -0.011 0.000 1.085 388 I CA 0.666 61.982 61.300 0.028 0.000 1.378 388 I CB -0.127 37.889 38.000 0.027 0.000 1.076 388 I HN 0.042 nan 8.210 nan 0.000 0.415 389 E N 0.330 120.491 120.200 -0.065 0.000 2.171 389 E HA -0.249 3.367 4.350 -1.222 0.000 0.197 389 E C 2.239 178.818 176.600 -0.036 0.000 0.997 389 E CA 1.784 58.145 56.400 -0.065 0.000 0.810 389 E CB -0.149 29.491 29.700 -0.101 0.000 0.738 389 E HN 0.399 nan 8.360 nan 0.000 0.467 390 S N -0.491 115.195 115.700 -0.023 0.000 2.460 390 S HA -0.045 3.691 4.470 -1.222 0.000 0.226 390 S C 1.925 176.526 174.600 0.002 0.000 1.057 390 S CA 1.305 59.498 58.200 -0.011 0.000 0.948 390 S CB 0.101 63.295 63.200 -0.010 0.000 0.822 390 S HN 0.319 nan 8.310 nan 0.000 0.512 391 T N -1.008 113.555 114.554 0.015 0.000 3.054 391 T HA 0.258 3.874 4.350 -1.222 0.000 0.255 391 T C 0.940 175.654 174.700 0.024 0.000 1.035 391 T CA 1.016 63.129 62.100 0.022 0.000 0.941 391 T CB -0.215 68.674 68.868 0.035 0.000 1.026 391 T HN 1.030 nan 8.240 nan 0.000 0.533 392 S N -0.996 114.720 115.700 0.027 0.000 3.270 392 S HA -0.214 3.522 4.470 -1.222 0.000 0.293 392 S C 0.349 174.978 174.600 0.049 0.000 1.278 392 S CA 1.348 59.566 58.200 0.029 0.000 1.038 392 S CB -2.923 60.282 63.200 0.008 0.000 1.218 392 S HN 1.122 nan 8.310 nan 0.000 0.659 393 T N -0.300 114.302 114.554 0.080 0.000 2.637 393 T HA 0.671 4.288 4.350 -1.222 0.000 0.303 393 T C -1.705 173.136 174.700 0.235 0.000 1.288 393 T CA -0.086 62.084 62.100 0.118 0.000 1.040 393 T CB 1.187 70.061 68.868 0.010 0.000 1.644 393 T HN 1.396 nan 8.240 nan 0.000 0.480 394 Y N -0.574 119.728 120.300 0.005 0.000 2.689 394 Y HA 0.785 4.603 4.550 -1.220 0.000 0.333 394 Y C -1.675 174.240 175.900 0.025 0.000 1.208 394 Y CA -1.239 56.877 58.100 0.026 0.000 1.055 394 Y CB 0.989 39.482 38.460 0.055 0.000 1.304 394 Y HN 0.436 nan 8.280 nan 0.000 0.455 395 Q N 2.421 122.232 119.800 0.019 0.000 2.312 395 Q HA 0.487 4.093 4.340 -1.222 0.000 0.263 395 Q C -1.032 174.975 176.000 0.011 0.000 0.995 395 Q CA -0.838 54.927 55.803 -0.062 0.000 0.853 395 Q CB 2.961 31.710 28.738 0.017 0.000 1.300 395 Q HN 0.797 nan 8.270 nan 0.000 0.448 396 L N 2.147 123.347 121.223 -0.038 0.000 2.397 396 L HA 0.228 3.835 4.340 -1.222 0.000 0.271 396 L C 0.688 177.579 176.870 0.035 0.000 1.148 396 L CA -0.488 54.379 54.840 0.044 0.000 0.825 396 L CB 0.389 42.461 42.059 0.022 0.000 1.117 396 L HN 0.185 nan 8.230 nan 0.000 0.456 397 K N 2.039 122.461 120.400 0.036 0.000 2.326 397 K HA 0.024 3.611 4.320 -1.222 0.000 0.275 397 K C 0.468 177.050 176.600 -0.030 0.000 1.018 397 K CA -0.321 55.968 56.287 0.004 0.000 0.962 397 K CB 0.765 33.263 32.500 -0.003 0.000 0.953 397 K HN 0.486 nan 8.250 nan 0.000 0.475 398 D N 1.297 121.683 120.400 -0.024 0.000 2.268 398 D HA -0.249 3.657 4.640 -1.222 0.000 0.189 398 D C 1.730 178.009 176.300 -0.033 0.000 1.010 398 D CA 2.704 56.684 54.000 -0.034 0.000 0.862 398 D CB -0.503 40.285 40.800 -0.020 0.000 0.943 398 D HN 0.772 nan 8.370 nan 0.000 0.451 399 T N -1.162 113.377 114.554 -0.025 0.000 2.759 399 T HA -0.187 3.430 4.350 -1.222 0.000 0.269 399 T C 1.787 176.450 174.700 -0.063 0.000 1.042 399 T CA 1.560 63.661 62.100 0.001 0.000 1.140 399 T CB -0.395 68.501 68.868 0.047 0.000 0.864 399 T HN 0.279 nan 8.240 nan 0.000 0.455 400 E N 0.554 120.613 120.200 -0.236 0.000 2.216 400 E HA 0.134 3.750 4.350 -1.222 0.000 0.192 400 E C 2.048 178.697 176.600 0.082 0.000 0.988 400 E CA 0.567 56.784 56.400 -0.305 0.000 0.834 400 E CB -0.194 29.351 29.700 -0.258 0.000 0.772 400 E HN 0.398 nan 8.360 nan 0.000 0.479 401 L N 0.735 121.956 121.223 -0.005 0.000 2.072 401 L HA -0.096 3.510 4.340 -1.222 0.000 0.205 401 L C 2.015 178.867 176.870 -0.030 0.000 1.079 401 L CA 1.266 56.066 54.840 -0.066 0.000 0.752 401 L CB -0.021 41.953 42.059 -0.142 0.000 0.906 401 L HN 0.069 nan 8.230 nan 0.000 0.436 402 I N -1.410 119.169 120.570 0.015 0.000 2.179 402 I HA -0.345 3.091 4.170 -1.222 0.000 0.242 402 I C 2.369 178.591 176.117 0.175 0.000 1.088 402 I CA 1.849 63.178 61.300 0.049 0.000 1.357 402 I CB -0.527 37.497 38.000 0.041 0.000 1.051 402 I HN 0.342 nan 8.210 nan 0.000 0.409 403 Y N 1.710 122.098 120.300 0.146 0.000 2.097 403 Y HA -0.251 3.565 4.550 -1.223 0.000 0.282 403 Y C 2.456 178.538 175.900 0.303 0.000 1.152 403 Y CA 1.776 60.042 58.100 0.276 0.000 1.136 403 Y CB -0.887 37.749 38.460 0.294 0.000 0.975 403 Y HN 0.115 nan 8.280 nan 0.000 0.498 404 G N -0.056 109.006 108.800 0.438 0.000 2.513 404 G HA2 -0.366 2.860 3.960 -1.222 0.000 0.219 404 G HA3 -0.366 2.860 3.960 -1.222 0.000 0.219 404 G C 1.758 176.653 174.900 -0.007 0.000 1.160 404 G CA 1.389 46.612 45.100 0.206 0.000 0.767 404 G HN 0.647 nan 8.290 nan 0.000 0.571 405 A N 0.164 122.966 122.820 -0.030 0.000 1.930 405 A HA 0.138 3.725 4.320 -1.222 0.000 0.215 405 A C 2.308 179.933 177.584 0.067 0.000 1.176 405 A CA 1.739 53.732 52.037 -0.074 0.000 0.632 405 A CB -0.234 18.717 19.000 -0.081 0.000 0.819 405 A HN 0.360 nan 8.150 nan 0.000 0.445 406 K N -1.126 119.363 120.400 0.149 0.000 2.057 406 K HA -0.150 3.436 4.320 -1.222 0.000 0.206 406 K C 1.898 178.599 176.600 0.169 0.000 1.050 406 K CA 1.685 58.137 56.287 0.275 0.000 0.935 406 K CB -0.291 32.396 32.500 0.312 0.000 0.715 406 K HN 0.614 nan 8.250 nan 0.000 0.439 407 H N -0.035 118.975 119.070 -0.100 0.000 2.462 407 H HA 0.026 3.849 4.556 -1.223 0.000 0.292 407 H C 1.825 177.039 175.328 -0.190 0.000 1.049 407 H CA 1.152 57.037 56.048 -0.272 0.000 1.334 407 H CB -0.046 29.434 29.762 -0.469 0.000 1.404 407 H HN 0.249 nan 8.280 nan 0.000 0.544 408 A N 0.169 122.929 122.820 -0.101 0.000 1.972 408 A HA -0.193 3.394 4.320 -1.222 0.000 0.219 408 A C 1.981 179.569 177.584 0.007 0.000 1.169 408 A CA 1.359 53.227 52.037 -0.281 0.000 0.635 408 A CB -0.800 17.675 19.000 -0.874 0.000 0.810 408 A HN 0.600 nan 8.150 nan 0.000 0.446 409 W N 0.741 122.022 121.300 -0.031 0.000 2.409 409 W HA -0.020 3.909 4.660 -1.219 0.000 0.299 409 W C 2.242 178.719 176.519 -0.071 0.000 1.203 409 W CA 1.159 58.533 57.345 0.050 0.000 1.298 409 W CB -0.608 28.883 29.460 0.051 0.000 1.127 409 W HN 0.317 nan 8.180 nan 0.000 0.528 410 R N 0.292 120.704 120.500 -0.147 0.000 2.127 410 R HA -0.182 3.424 4.340 -1.222 0.000 0.238 410 R C 1.329 177.453 176.300 -0.293 0.000 1.134 410 R CA 1.724 57.505 56.100 -0.533 0.000 0.975 410 R CB -0.388 29.230 30.300 -1.137 0.000 0.865 410 R HN 0.127 nan 8.270 nan 0.000 0.447 411 N N -0.062 118.539 118.700 -0.166 0.000 2.336 411 N HA 0.034 4.041 4.740 -1.222 0.000 0.189 411 N C -0.381 175.090 175.510 -0.065 0.000 1.113 411 N CA 0.414 53.388 53.050 -0.125 0.000 0.858 411 N CB 0.619 39.042 38.487 -0.106 0.000 0.970 411 N HN 0.102 nan 8.380 nan 0.000 0.471 412 A N 1.138 123.975 122.820 0.028 0.000 2.475 412 A HA 0.182 3.768 4.320 -1.222 0.000 0.293 412 A C 1.387 178.975 177.584 0.007 0.000 1.252 412 A CA -0.188 51.877 52.037 0.046 0.000 0.920 412 A CB -0.142 18.948 19.000 0.151 0.000 1.125 412 A HN 0.274 nan 8.150 nan 0.000 0.528 413 S N 2.652 118.315 115.700 -0.062 0.000 2.481 413 S HA -0.080 3.657 4.470 -1.222 0.000 0.231 413 S C 1.454 176.026 174.600 -0.046 0.000 0.996 413 S CA 0.718 58.879 58.200 -0.065 0.000 0.942 413 S CB -0.127 62.999 63.200 -0.124 0.000 0.768 413 S HN 0.751 nan 8.310 nan 0.000 0.520 414 R N -0.382 120.074 120.500 -0.073 0.000 2.317 414 R HA 0.273 3.879 4.340 -1.222 0.000 0.208 414 R C 0.141 176.457 176.300 0.027 0.000 0.914 414 R CA -0.002 56.073 56.100 -0.042 0.000 1.060 414 R CB -0.016 30.147 30.300 -0.229 0.000 1.015 414 R HN 0.430 nan 8.270 nan 0.000 0.498 415 C N 0.446 119.755 119.300 0.016 0.000 2.285 415 C HA 0.229 3.955 4.460 -1.222 0.000 0.335 415 C C 1.917 176.880 174.990 -0.046 0.000 1.267 415 C CA -0.667 58.381 59.018 0.050 0.000 1.762 415 C CB 0.740 28.584 27.740 0.172 0.000 2.365 415 C HN 0.251 nan 8.230 nan 0.000 0.527 416 V N 5.828 125.681 119.914 -0.103 0.000 3.129 416 V HA 0.177 3.563 4.120 -1.222 0.000 0.259 416 V C 1.857 177.996 176.094 0.075 0.000 1.116 416 V CA 2.198 64.348 62.300 -0.250 0.000 1.127 416 V CB -0.109 31.598 31.823 -0.193 0.000 0.742 416 V HN 1.084 nan 8.190 nan 0.000 0.474 417 G N -0.677 108.195 108.800 0.119 0.000 3.314 417 G HA2 0.032 3.259 3.960 -1.222 0.000 0.238 417 G HA3 0.032 3.259 3.960 -1.222 0.000 0.238 417 G C 1.242 176.177 174.900 0.059 0.000 1.184 417 G CA -0.324 44.856 45.100 0.134 0.000 0.806 417 G HN 0.451 nan 8.290 nan 0.000 0.536 418 R N -0.093 120.370 120.500 -0.061 0.000 2.316 418 R HA 0.193 3.800 4.340 -1.222 0.000 0.202 418 R C 1.955 177.732 176.300 -0.871 0.000 1.029 418 R CA -0.040 55.735 56.100 -0.540 0.000 1.018 418 R CB -0.127 29.982 30.300 -0.319 0.000 0.888 418 R HN 0.408 nan 8.270 nan 0.000 0.471 419 I N 1.053 121.220 120.570 -0.671 0.000 2.657 419 I HA -0.246 3.191 4.170 -1.222 0.000 0.261 419 I C 1.060 176.986 176.117 -0.319 0.000 1.212 419 I CA 1.289 62.291 61.300 -0.498 0.000 1.453 419 I CB 0.186 38.116 38.000 -0.117 0.000 1.092 419 I HN 0.212 nan 8.210 nan 0.000 0.452 420 Q N 0.410 119.970 119.800 -0.399 0.000 2.360 420 Q HA -0.078 3.529 4.340 -1.222 0.000 0.202 420 Q C 1.631 177.175 176.000 -0.760 0.000 0.915 420 Q CA 0.346 55.919 55.803 -0.383 0.000 0.943 420 Q CB -0.180 28.493 28.738 -0.108 0.000 1.064 420 Q HN 0.771 nan 8.270 nan 0.000 0.511 421 W N 0.843 121.509 121.300 -1.056 0.000 2.342 421 W HA -0.180 3.746 4.660 -1.224 0.000 0.297 421 W C 1.397 177.588 176.519 -0.546 0.000 1.213 421 W CA 1.479 58.021 57.345 -1.339 0.000 1.251 421 W CB -1.346 27.489 29.460 -1.042 0.000 1.136 421 W HN 0.178 nan 8.180 nan 0.000 0.526 422 S N 1.406 116.201 115.700 -1.507 0.000 2.481 422 S HA -0.080 3.657 4.470 -1.222 0.000 0.231 422 S C 1.130 175.426 174.600 -0.507 0.000 0.996 422 S CA 0.635 58.072 58.200 -1.272 0.000 0.942 422 S CB -0.575 61.709 63.200 -1.525 0.000 0.768 422 S HN 0.295 nan 8.310 nan 0.000 0.520 423 K N 1.591 121.796 120.400 -0.325 0.000 3.127 423 K HA 0.361 3.947 4.320 -1.222 0.000 0.236 423 K C -0.755 175.895 176.600 0.083 0.000 1.271 423 K CA -0.448 55.784 56.287 -0.093 0.000 1.224 423 K CB -0.074 32.400 32.500 -0.043 0.000 1.482 423 K HN 0.288 nan 8.250 nan 0.000 0.435 424 L N 1.702 122.996 121.223 0.119 0.000 2.276 424 L HA 0.172 3.779 4.340 -1.222 0.000 0.286 424 L C -0.208 176.659 176.870 -0.004 0.000 1.061 424 L CA -0.185 54.766 54.840 0.185 0.000 0.807 424 L CB 1.248 43.487 42.059 0.300 0.000 1.177 424 L HN 0.183 nan 8.230 nan 0.000 0.429 425 Q N 3.521 123.271 119.800 -0.085 0.000 2.294 425 Q HA 0.463 4.069 4.340 -1.222 0.000 0.257 425 Q C -1.488 174.175 176.000 -0.561 0.000 0.955 425 Q CA -0.144 55.454 55.803 -0.342 0.000 0.936 425 Q CB 1.137 29.636 28.738 -0.399 0.000 1.188 425 Q HN 0.542 nan 8.270 nan 0.000 0.420 426 V N 5.919 125.487 119.914 -0.577 0.000 2.370 426 V HA 0.466 3.852 4.120 -1.222 0.000 0.283 426 V C -0.817 174.886 176.094 -0.652 0.000 1.023 426 V CA -0.572 61.441 62.300 -0.477 0.000 0.857 426 V CB 0.652 32.328 31.823 -0.244 0.000 0.985 426 V HN 0.640 nan 8.190 nan 0.000 0.443 427 F N 2.510 122.342 119.950 -0.196 0.000 2.426 427 F HA 0.420 4.218 4.527 -1.215 0.000 0.348 427 F C 0.268 175.901 175.800 -0.277 0.000 1.124 427 F CA -1.128 56.749 58.000 -0.204 0.000 1.008 427 F CB 1.319 40.217 39.000 -0.171 0.000 1.139 427 F HN 0.433 nan 8.300 nan 0.000 0.452 428 D N 2.878 123.241 120.400 -0.061 0.000 2.339 428 D HA 0.444 4.351 4.640 -1.222 0.000 0.241 428 D C 0.080 176.199 176.300 -0.302 0.000 1.183 428 D CA 0.029 53.914 54.000 -0.192 0.000 0.859 428 D CB 1.362 42.093 40.800 -0.115 0.000 1.067 428 D HN 0.621 nan 8.370 nan 0.000 0.484 429 A N 4.622 127.089 122.820 -0.589 0.000 2.594 429 A HA 0.163 3.749 4.320 -1.222 0.000 0.287 429 A C 1.645 178.944 177.584 -0.474 0.000 1.227 429 A CA -0.377 51.071 52.037 -0.981 0.000 0.952 429 A CB 0.046 17.969 19.000 -1.796 0.000 1.161 429 A HN 0.572 nan 8.150 nan 0.000 0.524 430 R N 0.716 121.050 120.500 -0.278 0.000 2.237 430 R HA -0.103 3.504 4.340 -1.222 0.000 0.219 430 R C 0.694 176.955 176.300 -0.066 0.000 1.080 430 R CA 1.303 57.313 56.100 -0.150 0.000 0.995 430 R CB 0.005 30.258 30.300 -0.080 0.000 0.875 430 R HN 0.670 nan 8.270 nan 0.000 0.462 431 D N -0.624 119.768 120.400 -0.012 0.000 2.319 431 D HA -0.055 3.852 4.640 -1.222 0.000 0.230 431 D C 0.200 176.591 176.300 0.153 0.000 1.094 431 D CA -0.253 53.794 54.000 0.077 0.000 0.856 431 D CB -0.568 40.296 40.800 0.106 0.000 0.915 431 D HN -0.010 nan 8.370 nan 0.000 0.517 432 C N 1.128 120.516 119.300 0.146 0.000 2.601 432 C HA 0.496 4.223 4.460 -1.222 0.000 0.409 432 C C 1.817 176.995 174.990 0.312 0.000 1.293 432 C CA 0.617 59.810 59.018 0.292 0.000 2.101 432 C CB 0.185 28.154 27.740 0.381 0.000 2.639 432 C HN 0.552 nan 8.230 nan 0.000 0.592 433 T N 0.244 115.015 114.554 0.363 0.000 2.986 433 T HA 0.274 3.890 4.350 -1.222 0.000 0.264 433 T C 0.294 175.164 174.700 0.285 0.000 0.964 433 T CA 0.601 62.928 62.100 0.379 0.000 0.895 433 T CB -0.132 68.876 68.868 0.233 0.000 1.163 433 T HN 0.892 nan 8.240 nan 0.000 0.517 434 T N -1.790 112.921 114.554 0.261 0.000 2.865 434 T HA 0.809 4.426 4.350 -1.222 0.000 0.294 434 T C 1.303 176.098 174.700 0.158 0.000 1.119 434 T CA -0.260 61.941 62.100 0.168 0.000 1.007 434 T CB 1.434 70.410 68.868 0.181 0.000 1.225 434 T HN 0.056 nan 8.240 nan 0.000 0.515 435 A N -0.118 122.779 122.820 0.128 0.000 1.969 435 A HA 0.019 3.605 4.320 -1.222 0.000 0.218 435 A C 1.950 179.520 177.584 -0.022 0.000 1.169 435 A CA 1.568 53.647 52.037 0.070 0.000 0.635 435 A CB -1.364 17.730 19.000 0.157 0.000 0.810 435 A HN 0.996 nan 8.150 nan 0.000 0.445 436 H N -0.573 118.583 119.070 0.143 0.000 2.321 436 H HA -0.030 5.136 4.556 1.016 0.000 0.300 436 H C 2.404 177.767 175.328 0.058 0.000 1.087 436 H CA 1.752 57.868 56.048 0.114 0.000 1.319 436 H CB -0.341 29.553 29.762 0.220 0.000 1.379 436 H HN 0.475 nan 8.280 nan 0.000 0.501 437 G N 0.117 109.050 108.800 0.221 0.000 2.469 437 G HA2 -0.311 2.916 3.960 -1.222 0.000 0.219 437 G HA3 -0.311 2.916 3.960 -1.222 0.000 0.219 437 G C 1.655 176.688 174.900 0.220 0.000 1.150 437 G CA 1.198 46.414 45.100 0.194 0.000 0.763 437 G HN 0.292 nan 8.290 nan 0.000 0.561 438 M N -0.613 119.058 119.600 0.119 0.000 2.080 438 M HA 0.013 3.760 4.480 -1.222 0.000 0.260 438 M C 2.311 178.608 176.300 -0.006 0.000 1.068 438 M CA 1.439 56.714 55.300 -0.041 0.000 1.109 438 M CB -0.429 31.960 32.600 -0.353 0.000 1.342 438 M HN 0.314 nan 8.290 nan 0.000 0.405 439 F N 1.199 120.922 119.950 -0.379 0.000 2.091 439 F HA -0.341 3.517 4.527 -1.116 0.000 0.299 439 F C 2.131 177.820 175.800 -0.185 0.000 1.103 439 F CA 2.073 59.784 58.000 -0.481 0.000 1.228 439 F CB -0.259 38.089 39.000 -1.087 0.000 0.984 439 F HN 0.197 nan 8.300 nan 0.000 0.477 440 N N -0.366 118.158 118.700 -0.293 0.000 2.058 440 N HA -0.266 3.741 4.740 -1.222 0.000 0.191 440 N C 1.810 177.157 175.510 -0.272 0.000 1.037 440 N CA 2.204 55.050 53.050 -0.341 0.000 0.848 440 N CB -0.859 37.504 38.487 -0.206 0.000 1.021 440 N HN 0.484 nan 8.380 nan 0.000 0.422 441 Y N 0.373 120.637 120.300 -0.060 0.000 2.151 441 Y HA -0.177 3.636 4.550 -1.228 0.000 0.284 441 Y C 2.245 178.136 175.900 -0.014 0.000 1.166 441 Y CA 1.310 59.410 58.100 0.001 0.000 1.163 441 Y CB -0.214 38.382 38.460 0.228 0.000 0.974 441 Y HN 0.137 nan 8.280 nan 0.000 0.511 442 I N -1.487 119.174 120.570 0.153 0.000 2.252 442 I HA -0.338 3.098 4.170 -1.222 0.000 0.245 442 I C 2.277 178.356 176.117 -0.063 0.000 1.102 442 I CA 0.947 62.278 61.300 0.053 0.000 1.385 442 I CB -0.425 37.589 38.000 0.022 0.000 1.064 442 I HN 0.313 nan 8.210 nan 0.000 0.414 443 C N 0.626 119.770 119.300 -0.261 0.000 2.435 443 C HA -0.096 3.630 4.460 -1.222 0.000 0.279 443 C C 2.532 177.435 174.990 -0.146 0.000 1.321 443 C CA 0.687 59.545 59.018 -0.267 0.000 1.752 443 C CB -1.373 26.076 27.740 -0.486 0.000 1.959 443 C HN 0.540 nan 8.230 nan 0.000 0.500 444 N N -0.168 118.434 118.700 -0.164 0.000 2.331 444 N HA -0.100 3.907 4.740 -1.222 0.000 0.180 444 N C 1.397 176.828 175.510 -0.132 0.000 1.019 444 N CA 1.040 53.986 53.050 -0.173 0.000 0.881 444 N CB -0.640 37.680 38.487 -0.279 0.000 0.972 444 N HN 0.748 nan 8.380 nan 0.000 0.435 445 H N 0.284 119.249 119.070 -0.175 0.000 2.299 445 H HA 0.032 3.855 4.556 -1.222 0.000 0.302 445 H C 1.859 177.229 175.328 0.070 0.000 1.078 445 H CA 1.461 57.480 56.048 -0.050 0.000 1.323 445 H CB 0.054 29.827 29.762 0.018 0.000 1.381 445 H HN -0.142 nan 8.280 nan 0.000 0.498 446 V N 1.053 121.133 119.914 0.275 0.000 2.324 446 V HA -0.292 3.094 4.120 -1.222 0.000 0.250 446 V C 2.469 178.645 176.094 0.137 0.000 1.060 446 V CA 2.359 64.775 62.300 0.192 0.000 1.042 446 V CB -0.508 31.356 31.823 0.067 0.000 0.650 446 V HN 0.439 nan 8.190 nan 0.000 0.450 447 K N -1.158 119.295 120.400 0.088 0.000 2.044 447 K HA -0.186 3.401 4.320 -1.222 0.000 0.204 447 K C 2.281 178.924 176.600 0.071 0.000 1.049 447 K CA 1.427 57.748 56.287 0.057 0.000 0.945 447 K CB -0.326 32.186 32.500 0.020 0.000 0.724 447 K HN 0.478 nan 8.250 nan 0.000 0.440 448 Y N 0.960 121.259 120.300 -0.001 0.000 2.114 448 Y HA -0.276 3.539 4.550 -1.224 0.000 0.282 448 Y C 1.916 177.859 175.900 0.072 0.000 1.165 448 Y CA 2.105 60.228 58.100 0.038 0.000 1.148 448 Y CB -0.368 38.129 38.460 0.062 0.000 0.972 448 Y HN 0.167 nan 8.280 nan 0.000 0.504 449 A N -1.417 121.500 122.820 0.160 0.000 2.067 449 A HA -0.052 3.535 4.320 -1.222 0.000 0.217 449 A C 2.124 179.750 177.584 0.070 0.000 1.156 449 A CA 1.709 53.819 52.037 0.121 0.000 0.683 449 A CB -0.931 18.204 19.000 0.224 0.000 0.808 449 A HN 0.513 nan 8.150 nan 0.000 0.455 450 T N -0.327 114.264 114.554 0.062 0.000 2.809 450 T HA -0.031 3.585 4.350 -1.222 0.000 0.260 450 T C 0.979 175.681 174.700 0.003 0.000 1.039 450 T CA 1.024 63.161 62.100 0.062 0.000 1.141 450 T CB -0.288 68.621 68.868 0.069 0.000 0.869 450 T HN 0.581 nan 8.240 nan 0.000 0.437 451 N N 1.270 119.940 118.700 -0.049 0.000 2.738 451 N HA -0.210 3.797 4.740 -1.222 0.000 0.249 451 N C -0.348 175.132 175.510 -0.049 0.000 1.047 451 N CA 0.687 53.684 53.050 -0.089 0.000 0.707 451 N CB -1.582 36.810 38.487 -0.159 0.000 0.937 451 N HN 0.596 nan 8.380 nan 0.000 0.545 452 K N -2.454 117.930 120.400 -0.026 0.000 3.020 452 K HA -0.234 3.352 4.320 -1.222 0.000 0.266 452 K C 1.051 177.640 176.600 -0.020 0.000 1.067 452 K CA 1.112 57.387 56.287 -0.019 0.000 0.780 452 K CB -1.768 30.717 32.500 -0.025 0.000 1.220 452 K HN 0.979 nan 8.250 nan 0.000 0.483 453 G N 0.635 109.430 108.800 -0.007 0.000 2.238 453 G HA2 -0.316 2.910 3.960 -1.222 0.000 0.217 453 G HA3 -0.316 2.910 3.960 -1.222 0.000 0.217 453 G C -0.111 174.783 174.900 -0.011 0.000 0.996 453 G CA 0.104 45.203 45.100 -0.002 0.000 0.632 453 G HN 0.470 nan 8.290 nan 0.000 0.503 454 N N 1.483 120.161 118.700 -0.036 0.000 3.188 454 N HA 0.419 4.425 4.740 -1.222 0.000 0.279 454 N C 0.650 176.127 175.510 -0.055 0.000 1.213 454 N CA -0.464 52.546 53.050 -0.066 0.000 1.138 454 N CB -0.240 38.203 38.487 -0.074 0.000 1.417 454 N HN 0.408 nan 8.380 nan 0.000 0.526 455 L N 1.625 122.844 121.223 -0.006 0.000 2.514 455 L HA 0.149 3.756 4.340 -1.222 0.000 0.280 455 L C 0.618 177.594 176.870 0.175 0.000 1.223 455 L CA 0.222 55.128 54.840 0.110 0.000 0.864 455 L CB 0.254 42.472 42.059 0.264 0.000 1.118 455 L HN 0.289 nan 8.230 nan 0.000 0.494 456 R N 1.192 121.800 120.500 0.180 0.000 2.599 456 R HA 0.366 3.973 4.340 -1.222 0.000 0.295 456 R C -0.672 175.799 176.300 0.286 0.000 0.963 456 R CA -0.699 55.543 56.100 0.238 0.000 0.883 456 R CB 2.025 32.344 30.300 0.032 0.000 1.171 456 R HN 0.575 nan 8.270 nan 0.000 0.450 457 S N 1.472 117.348 115.700 0.293 0.000 2.546 457 S HA 0.337 4.074 4.470 -1.222 0.000 0.290 457 S C -0.329 174.338 174.600 0.111 0.000 1.290 457 S CA -0.015 58.260 58.200 0.126 0.000 1.069 457 S CB 0.810 64.101 63.200 0.152 0.000 0.846 457 S HN 0.659 nan 8.310 nan 0.000 0.495 458 A N 3.133 125.971 122.820 0.029 0.000 2.606 458 A HA 0.836 4.423 4.320 -1.222 0.000 0.293 458 A C -1.165 176.454 177.584 0.059 0.000 1.082 458 A CA -0.677 51.323 52.037 -0.060 0.000 0.685 458 A CB 1.218 20.115 19.000 -0.171 0.000 1.284 458 A HN 0.791 nan 8.150 nan 0.000 0.408 459 I N 0.208 120.811 120.570 0.055 0.000 2.802 459 I HA 0.691 4.127 4.170 -1.222 0.000 0.298 459 I C -1.070 175.174 176.117 0.212 0.000 1.176 459 I CA -0.080 61.368 61.300 0.246 0.000 1.025 459 I CB 2.464 40.536 38.000 0.120 0.000 1.243 459 I HN 0.592 nan 8.210 nan 0.000 0.424 460 T N 7.532 122.222 114.554 0.228 0.000 2.812 460 T HA 0.579 4.195 4.350 -1.222 0.000 0.282 460 T C -0.536 173.954 174.700 -0.350 0.000 0.990 460 T CA -0.217 61.877 62.100 -0.010 0.000 0.960 460 T CB 1.074 69.971 68.868 0.048 0.000 0.948 460 T HN 0.310 nan 8.240 nan 0.000 0.438 461 I N 4.318 124.576 120.570 -0.521 0.000 2.359 461 I HA 0.374 3.811 4.170 -1.222 0.000 0.284 461 I C -0.335 175.385 176.117 -0.662 0.000 1.018 461 I CA -0.598 60.399 61.300 -0.506 0.000 1.173 461 I CB 0.473 38.177 38.000 -0.494 0.000 1.326 461 I HN 0.485 nan 8.210 nan 0.000 0.462 462 F N 6.896 126.742 119.950 -0.174 0.000 2.408 462 F HA 0.339 4.141 4.527 -1.209 0.000 0.303 462 F C -1.786 173.849 175.800 -0.275 0.000 1.268 462 F CA -1.933 55.879 58.000 -0.313 0.000 1.218 462 F CB -0.466 38.365 39.000 -0.281 0.000 1.283 462 F HN 0.222 nan 8.300 nan 0.000 0.545 463 P HA 0.075 nan 4.420 nan 0.000 0.272 463 P C -1.127 176.171 177.300 -0.003 0.000 1.223 463 P CA -0.459 62.514 63.100 -0.210 0.000 0.784 463 P CB 0.347 31.821 31.700 -0.377 0.000 0.923 464 Q N 1.831 121.621 119.800 -0.018 0.000 2.382 464 Q HA 0.216 3.822 4.340 -1.222 0.000 0.229 464 Q C 0.126 176.066 176.000 -0.100 0.000 1.006 464 Q CA -0.694 54.947 55.803 -0.271 0.000 0.916 464 Q CB 0.730 29.047 28.738 -0.701 0.000 1.235 464 Q HN 0.290 nan 8.270 nan 0.000 0.512 465 R N 0.235 120.656 120.500 -0.131 0.000 2.698 465 R HA -0.006 3.600 4.340 -1.222 0.000 0.266 465 R C 0.107 176.372 176.300 -0.057 0.000 1.026 465 R CA 1.215 57.292 56.100 -0.037 0.000 1.102 465 R CB 0.489 30.753 30.300 -0.060 0.000 0.978 465 R HN 0.988 nan 8.270 nan 0.000 0.436 466 T N -0.831 113.715 114.554 -0.014 0.000 3.257 466 T HA 0.044 3.660 4.350 -1.222 0.000 0.176 466 T C 0.815 175.475 174.700 -0.065 0.000 0.892 466 T CA 0.188 62.260 62.100 -0.048 0.000 1.147 466 T CB -0.397 68.441 68.868 -0.051 0.000 1.840 466 T HN 0.692 nan 8.240 nan 0.000 0.375 467 D N 0.729 121.067 120.400 -0.104 0.000 2.349 467 D HA 0.355 4.262 4.640 -1.222 0.000 0.215 467 D C 1.695 177.977 176.300 -0.030 0.000 1.016 467 D CA 0.821 54.768 54.000 -0.088 0.000 0.870 467 D CB -0.402 40.304 40.800 -0.157 0.000 0.917 467 D HN 0.967 nan 8.370 nan 0.000 0.524 468 G N 0.722 109.525 108.800 0.004 0.000 2.268 468 G HA2 -0.384 2.842 3.960 -1.222 0.000 0.240 468 G HA3 -0.384 2.842 3.960 -1.222 0.000 0.240 468 G C 1.105 176.045 174.900 0.067 0.000 1.010 468 G CA 0.309 45.425 45.100 0.028 0.000 0.618 468 G HN 0.431 nan 8.290 nan 0.000 0.516 469 K N -0.127 120.346 120.400 0.121 0.000 2.487 469 K HA 0.201 3.788 4.320 -1.222 0.000 0.192 469 K C 0.832 177.610 176.600 0.296 0.000 1.027 469 K CA 0.815 57.223 56.287 0.201 0.000 1.054 469 K CB 0.053 32.701 32.500 0.248 0.000 0.824 469 K HN 0.516 nan 8.250 nan 0.000 0.510 470 H N 0.151 119.223 119.070 0.004 0.000 2.549 470 H HA 0.195 4.019 4.556 -1.219 0.000 0.253 470 H C -1.012 174.319 175.328 0.006 0.000 1.170 470 H CA -0.970 55.075 56.048 -0.004 0.000 0.943 470 H CB 0.073 29.850 29.762 0.025 0.000 1.849 470 H HN 0.007 nan 8.280 nan 0.000 0.603 471 D N 0.302 120.768 120.400 0.110 0.000 2.350 471 D HA 0.060 3.966 4.640 -1.222 0.000 0.249 471 D C 0.089 176.430 176.300 0.069 0.000 1.119 471 D CA 0.120 54.203 54.000 0.138 0.000 0.886 471 D CB 0.645 41.506 40.800 0.102 0.000 1.195 471 D HN 0.059 nan 8.370 nan 0.000 0.437 472 F N 2.178 122.179 119.950 0.084 0.000 2.384 472 F HA 0.389 4.178 4.527 -1.230 0.000 0.338 472 F C 1.064 176.912 175.800 0.081 0.000 1.103 472 F CA -0.076 57.963 58.000 0.065 0.000 1.157 472 F CB 0.753 39.799 39.000 0.077 0.000 1.167 472 F HN -0.141 nan 8.300 nan 0.000 0.529 473 R N 1.614 122.245 120.500 0.220 0.000 2.536 473 R HA 0.375 3.982 4.340 -1.222 0.000 0.269 473 R C -1.857 174.596 176.300 0.255 0.000 1.113 473 R CA -0.819 55.409 56.100 0.214 0.000 0.948 473 R CB 1.814 32.214 30.300 0.168 0.000 1.237 473 R HN 0.371 nan 8.270 nan 0.000 0.441 474 V N 3.857 123.899 119.914 0.212 0.000 2.348 474 V HA 0.135 3.521 4.120 -1.222 0.000 0.270 474 V C 0.560 176.842 176.094 0.313 0.000 1.037 474 V CA -0.354 62.077 62.300 0.218 0.000 0.872 474 V CB 0.904 32.791 31.823 0.106 0.000 1.002 474 V HN 0.715 nan 8.190 nan 0.000 0.464 475 W N 2.385 123.760 121.300 0.124 0.000 2.381 475 W HA -0.032 3.909 4.660 -1.197 0.000 0.301 475 W C 1.192 177.823 176.519 0.186 0.000 1.205 475 W CA -0.133 57.384 57.345 0.287 0.000 1.285 475 W CB -0.771 28.989 29.460 0.499 0.000 1.133 475 W HN 0.539 nan 8.180 nan 0.000 0.521 476 N N 0.492 119.297 118.700 0.175 0.000 2.225 476 N HA -0.072 3.934 4.740 -1.222 0.000 0.257 476 N C 1.271 176.631 175.510 -0.249 0.000 1.252 476 N CA 1.136 53.928 53.050 -0.429 0.000 0.833 476 N CB 0.409 38.754 38.487 -0.237 0.000 1.068 476 N HN -0.019 nan 8.380 nan 0.000 0.468 477 S N 1.019 116.528 115.700 -0.318 0.000 2.436 477 S HA -0.046 3.690 4.470 -1.222 0.000 0.228 477 S C 0.296 174.794 174.600 -0.170 0.000 1.014 477 S CA 0.595 58.696 58.200 -0.166 0.000 0.950 477 S CB 0.084 63.221 63.200 -0.104 0.000 0.784 477 S HN 0.661 nan 8.310 nan 0.000 0.504 478 Q N -0.610 119.066 119.800 -0.207 0.000 2.456 478 Q HA 0.519 4.125 4.340 -1.222 0.000 0.283 478 Q C 0.257 176.113 176.000 -0.239 0.000 1.084 478 Q CA -0.606 55.070 55.803 -0.212 0.000 0.801 478 Q CB 1.890 30.537 28.738 -0.152 0.000 1.434 478 Q HN 0.088 nan 8.270 nan 0.000 0.419 479 L N 0.316 121.397 121.223 -0.238 0.000 2.083 479 L HA 0.014 3.621 4.340 -1.222 0.000 0.209 479 L C 0.624 177.337 176.870 -0.262 0.000 1.083 479 L CA 1.306 56.022 54.840 -0.206 0.000 0.752 479 L CB -0.051 41.895 42.059 -0.188 0.000 0.899 479 L HN 0.485 nan 8.230 nan 0.000 0.433 480 I N 0.193 120.518 120.570 -0.408 0.000 2.382 480 I HA 0.325 3.761 4.170 -1.222 0.000 0.285 480 I C -0.281 175.237 176.117 -0.998 0.000 1.007 480 I CA -0.221 60.677 61.300 -0.671 0.000 1.142 480 I CB 1.222 38.751 38.000 -0.786 0.000 1.289 480 I HN 0.098 nan 8.210 nan 0.000 0.453 481 R N 4.316 124.394 120.500 -0.702 0.000 2.799 481 R HA 0.521 4.127 4.340 -1.222 0.000 0.270 481 R C -1.579 174.492 176.300 -0.380 0.000 1.010 481 R CA -1.024 54.754 56.100 -0.535 0.000 0.916 481 R CB 2.624 32.799 30.300 -0.208 0.000 1.228 481 R HN 0.361 nan 8.270 nan 0.000 0.469 482 Y N 0.308 120.644 120.300 0.060 0.000 2.310 482 Y HA 0.410 4.227 4.550 -1.222 0.000 0.326 482 Y C 0.868 176.824 175.900 0.092 0.000 1.151 482 Y CA -0.732 57.445 58.100 0.130 0.000 1.195 482 Y CB 1.481 40.082 38.460 0.234 0.000 1.210 482 Y HN 0.622 nan 8.280 nan 0.000 0.483 483 A N 1.855 124.836 122.820 0.269 0.000 2.406 483 A HA 0.537 4.123 4.320 -1.222 0.000 0.243 483 A C 0.458 177.942 177.584 -0.166 0.000 1.082 483 A CA 0.302 52.340 52.037 0.002 0.000 0.786 483 A CB -0.204 18.809 19.000 0.022 0.000 1.029 483 A HN 0.895 nan 8.150 nan 0.000 0.495 484 G N -0.153 108.427 108.800 -0.366 0.000 2.609 484 G HA2 0.577 3.803 3.960 -1.222 0.000 0.308 484 G HA3 0.577 3.803 3.960 -1.222 0.000 0.308 484 G C -1.313 173.323 174.900 -0.441 0.000 1.369 484 G CA -0.278 44.644 45.100 -0.296 0.000 0.958 484 G HN 0.534 nan 8.290 nan 0.000 0.499 485 Y N 0.918 121.240 120.300 0.036 0.000 2.376 485 Y HA 0.469 4.284 4.550 -1.224 0.000 0.340 485 Y C 0.558 176.462 175.900 0.006 0.000 0.965 485 Y CA -0.944 57.174 58.100 0.029 0.000 1.078 485 Y CB 2.485 40.963 38.460 0.030 0.000 1.193 485 Y HN 0.267 nan 8.280 nan 0.000 0.452 486 K N 3.538 124.025 120.400 0.144 0.000 2.258 486 K HA 0.300 3.886 4.320 -1.222 0.000 0.284 486 K C -0.494 176.150 176.600 0.074 0.000 1.051 486 K CA -0.445 55.890 56.287 0.081 0.000 0.923 486 K CB 0.785 33.313 32.500 0.048 0.000 1.046 486 K HN 0.662 nan 8.250 nan 0.000 0.474 487 Q N 2.427 122.257 119.800 0.050 0.000 2.297 487 Q HA 0.209 3.815 4.340 -1.222 0.000 0.269 487 Q C -1.734 174.275 176.000 0.015 0.000 1.051 487 Q CA -2.061 53.760 55.803 0.030 0.000 0.869 487 Q CB 1.121 29.873 28.738 0.025 0.000 1.346 487 Q HN 0.313 nan 8.270 nan 0.000 0.457 488 P HA -0.251 nan 4.420 nan 0.000 0.218 488 P C 0.696 177.998 177.300 0.002 0.000 1.154 488 P CA 1.744 64.844 63.100 0.001 0.000 0.872 488 P CB 0.209 31.906 31.700 -0.006 0.000 0.790 489 D N -1.836 118.566 120.400 0.003 0.000 2.092 489 D HA -0.103 3.804 4.640 -1.222 0.000 0.193 489 D C 1.484 177.788 176.300 0.006 0.000 0.994 489 D CA 2.310 56.312 54.000 0.003 0.000 0.828 489 D CB -0.571 40.231 40.800 0.004 0.000 0.963 489 D HN 0.219 nan 8.370 nan 0.000 0.450 490 G N -1.236 107.569 108.800 0.009 0.000 2.273 490 G HA2 -0.150 3.077 3.960 -1.222 0.000 0.162 490 G HA3 -0.150 3.077 3.960 -1.222 0.000 0.162 490 G C 0.322 175.230 174.900 0.012 0.000 1.006 490 G CA 0.398 45.504 45.100 0.011 0.000 0.704 490 G HN 0.709 nan 8.290 nan 0.000 0.487 491 S N -0.324 115.383 115.700 0.012 0.000 2.681 491 S HA 0.766 4.502 4.470 -1.222 0.000 0.270 491 S C -0.024 174.586 174.600 0.016 0.000 1.209 491 S CA 0.285 58.493 58.200 0.012 0.000 0.988 491 S CB 1.978 65.185 63.200 0.012 0.000 1.006 491 S HN 0.409 nan 8.310 nan 0.000 0.558 492 T N 1.408 115.967 114.554 0.008 0.000 2.807 492 T HA 0.523 4.139 4.350 -1.222 0.000 0.279 492 T C -1.076 173.629 174.700 0.009 0.000 0.993 492 T CA -0.465 61.639 62.100 0.007 0.000 0.970 492 T CB 1.003 69.856 68.868 -0.025 0.000 0.950 492 T HN 0.550 nan 8.240 nan 0.000 0.441 493 L N 4.029 125.289 121.223 0.061 0.000 2.272 493 L HA 0.727 4.334 4.340 -1.222 0.000 0.289 493 L C 0.686 177.612 176.870 0.093 0.000 1.032 493 L CA 1.101 55.990 54.840 0.081 0.000 0.810 493 L CB -0.103 42.023 42.059 0.112 0.000 1.205 493 L HN 0.952 nan 8.230 nan 0.000 0.422 494 G N 4.157 112.932 108.800 -0.042 0.000 2.503 494 G HA2 -0.219 3.008 3.960 -1.222 0.000 0.235 494 G HA3 -0.219 3.008 3.960 -1.222 0.000 0.235 494 G C -0.702 173.840 174.900 -0.595 0.000 1.179 494 G CA 0.023 45.044 45.100 -0.131 0.000 0.944 494 G HN 0.761 nan 8.290 nan 0.000 0.580 495 D N 2.032 122.245 120.400 -0.312 0.000 2.396 495 D HA 0.547 4.454 4.640 -1.222 0.000 0.225 495 D C -1.044 175.164 176.300 -0.154 0.000 1.121 495 D CA -1.871 51.938 54.000 -0.320 0.000 0.853 495 D CB 1.405 42.320 40.800 0.191 0.000 1.043 495 D HN -0.015 nan 8.370 nan 0.000 0.500 496 P HA -0.097 nan 4.420 nan 0.000 0.219 496 P C 0.971 178.266 177.300 -0.009 0.000 1.146 496 P CA 0.816 63.872 63.100 -0.072 0.000 0.808 496 P CB 0.242 31.902 31.700 -0.066 0.000 0.779 497 A N -0.417 122.418 122.820 0.025 0.000 2.070 497 A HA -0.138 3.449 4.320 -1.222 0.000 0.220 497 A C 1.608 179.233 177.584 0.068 0.000 1.159 497 A CA 1.386 53.462 52.037 0.065 0.000 0.656 497 A CB -0.857 18.206 19.000 0.105 0.000 0.800 497 A HN 0.173 nan 8.150 nan 0.000 0.453 498 N N -0.484 118.247 118.700 0.052 0.000 2.275 498 N HA 0.153 4.160 4.740 -1.222 0.000 0.236 498 N C 0.988 176.514 175.510 0.027 0.000 1.154 498 N CA 0.206 53.292 53.050 0.060 0.000 0.866 498 N CB 0.823 39.347 38.487 0.063 0.000 1.093 498 N HN 0.211 nan 8.380 nan 0.000 0.515 499 V N 0.855 120.768 119.914 -0.003 0.000 2.358 499 V HA -0.241 3.146 4.120 -1.222 0.000 0.246 499 V C 2.606 178.673 176.094 -0.044 0.000 1.047 499 V CA 1.737 64.014 62.300 -0.039 0.000 1.035 499 V CB -0.363 31.448 31.823 -0.021 0.000 0.658 499 V HN 0.343 nan 8.190 nan 0.000 0.452 500 Q N -0.595 119.187 119.800 -0.031 0.000 2.079 500 Q HA -0.224 3.383 4.340 -1.222 0.000 0.200 500 Q C 2.123 177.990 176.000 -0.222 0.000 0.974 500 Q CA 2.062 57.801 55.803 -0.108 0.000 0.840 500 Q CB -0.242 28.454 28.738 -0.070 0.000 0.898 500 Q HN 0.596 nan 8.270 nan 0.000 0.430 501 F N 0.734 120.491 119.950 -0.322 0.000 2.146 501 F HA -0.119 3.671 4.527 -1.229 0.000 0.298 501 F C 2.028 177.688 175.800 -0.233 0.000 1.096 501 F CA 1.833 59.614 58.000 -0.364 0.000 1.275 501 F CB -0.393 38.477 39.000 -0.216 0.000 1.008 501 F HN 0.031 nan 8.300 nan 0.000 0.480 502 T N -0.063 114.446 114.554 -0.074 0.000 2.803 502 T HA -0.203 3.413 4.350 -1.222 0.000 0.269 502 T C 1.682 176.301 174.700 -0.136 0.000 1.052 502 T CA 1.791 63.810 62.100 -0.135 0.000 1.136 502 T CB -0.338 68.428 68.868 -0.170 0.000 0.864 502 T HN 0.411 nan 8.240 nan 0.000 0.467 503 E N 0.587 120.700 120.200 -0.146 0.000 2.107 503 E HA 0.025 3.641 4.350 -1.222 0.000 0.191 503 E C 2.064 178.561 176.600 -0.171 0.000 0.982 503 E CA 0.665 57.000 56.400 -0.109 0.000 0.809 503 E CB -0.168 29.478 29.700 -0.091 0.000 0.756 503 E HN 0.491 nan 8.360 nan 0.000 0.459 504 I N 0.642 121.030 120.570 -0.303 0.000 2.756 504 I HA -0.239 3.197 4.170 -1.222 0.000 0.262 504 I C 1.908 177.810 176.117 -0.357 0.000 1.225 504 I CA 0.411 61.513 61.300 -0.331 0.000 1.472 504 I CB -0.330 37.423 38.000 -0.413 0.000 1.094 504 I HN 0.264 nan 8.210 nan 0.000 0.454 505 C N 0.606 119.676 119.300 -0.383 0.000 2.492 505 C HA 0.065 3.792 4.460 -1.222 0.000 0.279 505 C C 2.624 177.616 174.990 0.003 0.000 1.335 505 C CA 0.067 58.924 59.018 -0.267 0.000 1.734 505 C CB -0.459 27.061 27.740 -0.366 0.000 2.027 505 C HN 0.421 nan 8.230 nan 0.000 0.496 506 I N 1.294 121.897 120.570 0.054 0.000 2.676 506 I HA -0.164 3.272 4.170 -1.222 0.000 0.259 506 I C 2.722 178.834 176.117 -0.009 0.000 1.194 506 I CA 1.196 62.549 61.300 0.088 0.000 1.473 506 I CB -0.511 37.548 38.000 0.097 0.000 1.096 506 I HN 0.514 nan 8.210 nan 0.000 0.443 507 Q N 0.437 120.194 119.800 -0.071 0.000 2.384 507 Q HA -0.076 3.531 4.340 -1.222 0.000 0.207 507 Q C 1.647 177.563 176.000 -0.141 0.000 0.904 507 Q CA 0.448 56.185 55.803 -0.109 0.000 0.933 507 Q CB 0.349 29.008 28.738 -0.132 0.000 1.077 507 Q HN 0.401 nan 8.270 nan 0.000 0.522 508 Q N -0.216 119.502 119.800 -0.136 0.000 2.354 508 Q HA 0.128 3.734 4.340 -1.222 0.000 0.203 508 Q C 0.888 176.831 176.000 -0.095 0.000 0.933 508 Q CA 1.318 57.036 55.803 -0.142 0.000 0.901 508 Q CB 1.080 29.712 28.738 -0.177 0.000 1.007 508 Q HN 0.588 nan 8.270 nan 0.000 0.495 509 G N -0.667 108.109 108.800 -0.039 0.000 2.200 509 G HA2 -0.165 3.062 3.960 -1.222 0.000 0.145 509 G HA3 -0.165 3.062 3.960 -1.222 0.000 0.145 509 G C -0.718 174.221 174.900 0.064 0.000 1.021 509 G CA -0.466 44.627 45.100 -0.012 0.000 0.720 509 G HN 0.180 nan 8.290 nan 0.000 0.494 510 W N 3.130 124.367 121.300 -0.105 0.000 2.223 510 W HA 0.543 4.465 4.660 -1.230 0.000 0.334 510 W C 0.516 177.012 176.519 -0.038 0.000 1.334 510 W CA -0.254 57.047 57.345 -0.074 0.000 1.246 510 W CB 0.604 30.023 29.460 -0.067 0.000 1.184 510 W HN 0.048 nan 8.180 nan 0.000 0.563 511 K N 6.184 126.322 120.400 -0.437 0.000 2.219 511 K HA 0.435 4.022 4.320 -1.222 0.000 0.280 511 K C 0.027 175.983 176.600 -1.073 0.000 1.104 511 K CA -0.351 55.618 56.287 -0.530 0.000 0.925 511 K CB 0.159 32.453 32.500 -0.344 0.000 1.261 511 K HN 0.456 nan 8.250 nan 0.000 0.445 512 A N 4.499 126.787 122.820 -0.887 0.000 2.404 512 A HA 0.236 3.822 4.320 -1.222 0.000 0.273 512 A C -1.548 175.712 177.584 -0.539 0.000 1.144 512 A CA -1.233 50.214 52.037 -0.983 0.000 0.806 512 A CB 0.172 19.063 19.000 -0.182 0.000 1.080 512 A HN 0.464 nan 8.150 nan 0.000 0.509 513 P HA -0.037 nan 4.420 nan 0.000 0.226 513 P C 0.224 177.382 177.300 -0.237 0.000 1.153 513 P CA 0.233 63.195 63.100 -0.231 0.000 0.777 513 P CB 0.090 31.734 31.700 -0.093 0.000 0.794 514 R N -1.728 118.555 120.500 -0.361 0.000 3.531 514 R HA -0.104 3.503 4.340 -1.222 0.000 0.280 514 R C 0.718 176.802 176.300 -0.359 0.000 1.130 514 R CA 0.312 55.950 56.100 -0.771 0.000 0.757 514 R CB -2.169 27.726 30.300 -0.674 0.000 1.218 514 R HN 0.369 nan 8.270 nan 0.000 0.454 515 G N -0.857 107.905 108.800 -0.064 0.000 2.828 515 G HA2 0.358 3.585 3.960 -1.222 0.000 0.244 515 G HA3 0.358 3.585 3.960 -1.222 0.000 0.244 515 G C 0.395 175.387 174.900 0.154 0.000 1.365 515 G CA -0.463 44.668 45.100 0.052 0.000 1.041 515 G HN 0.159 nan 8.290 nan 0.000 0.560 516 R N -1.664 118.899 120.500 0.106 0.000 2.127 516 R HA 0.152 3.759 4.340 -1.222 0.000 0.217 516 R C 0.222 176.316 176.300 -0.344 0.000 1.074 516 R CA 0.701 56.758 56.100 -0.071 0.000 0.991 516 R CB -0.053 30.191 30.300 -0.094 0.000 0.895 516 R HN 0.370 nan 8.270 nan 0.000 0.450 517 F N 0.962 120.932 119.950 0.034 0.000 2.679 517 F HA 0.241 4.034 4.527 -1.225 0.000 0.354 517 F C -0.959 174.929 175.800 0.147 0.000 1.423 517 F CA -0.999 56.827 58.000 -0.291 0.000 1.141 517 F CB 0.793 39.446 39.000 -0.578 0.000 1.168 517 F HN -0.279 nan 8.300 nan 0.000 0.530 518 D N 1.592 122.264 120.400 0.453 0.000 2.352 518 D HA 0.130 4.036 4.640 -1.222 0.000 0.245 518 D C 0.256 176.906 176.300 0.582 0.000 1.224 518 D CA 0.140 54.457 54.000 0.529 0.000 0.879 518 D CB 1.541 42.696 40.800 0.591 0.000 1.057 518 D HN -0.054 nan 8.370 nan 0.000 0.491 519 V N 4.040 124.243 119.914 0.481 0.000 2.475 519 V HA -0.103 3.283 4.120 -1.222 0.000 0.292 519 V C 1.161 177.351 176.094 0.161 0.000 1.003 519 V CA 0.038 62.475 62.300 0.229 0.000 1.120 519 V CB -0.256 31.651 31.823 0.141 0.000 0.937 519 V HN 0.385 nan 8.190 nan 0.000 0.476 520 L N 8.703 129.902 121.223 -0.039 0.000 2.467 520 L HA 0.262 3.869 4.340 -1.222 0.000 0.270 520 L C -1.581 175.096 176.870 -0.322 0.000 1.205 520 L CA -1.209 53.445 54.840 -0.311 0.000 0.828 520 L CB 0.674 42.621 42.059 -0.187 0.000 1.101 520 L HN 0.481 nan 8.230 nan 0.000 0.479 521 P HA 0.182 nan 4.420 nan 0.000 0.276 521 P C -0.990 176.220 177.300 -0.150 0.000 1.244 521 P CA -0.467 62.414 63.100 -0.365 0.000 0.801 521 P CB 0.888 32.198 31.700 -0.651 0.000 1.006 522 L N 1.603 122.815 121.223 -0.019 0.000 2.371 522 L HA 0.363 3.970 4.340 -1.222 0.000 0.272 522 L C 0.607 177.529 176.870 0.087 0.000 1.124 522 L CA -0.530 54.356 54.840 0.077 0.000 0.816 522 L CB 0.379 42.513 42.059 0.126 0.000 1.129 522 L HN 0.255 nan 8.230 nan 0.000 0.448 523 L N 5.017 126.312 121.223 0.120 0.000 2.377 523 L HA 0.490 4.096 4.340 -1.222 0.000 0.270 523 L C -0.970 175.870 176.870 -0.050 0.000 0.991 523 L CA -0.355 54.471 54.840 -0.025 0.000 0.851 523 L CB 1.211 43.238 42.059 -0.055 0.000 1.218 523 L HN 0.514 nan 8.230 nan 0.000 0.420 524 L N 4.035 125.230 121.223 -0.046 0.000 2.329 524 L HA 0.502 4.109 4.340 -1.222 0.000 0.279 524 L C -0.334 176.462 176.870 -0.123 0.000 1.014 524 L CA -0.419 54.399 54.840 -0.037 0.000 0.814 524 L CB 2.021 44.069 42.059 -0.018 0.000 1.257 524 L HN 0.545 nan 8.230 nan 0.000 0.424 525 Q N 2.521 122.276 119.800 -0.076 0.000 2.357 525 Q HA 0.639 4.245 4.340 -1.222 0.000 0.266 525 Q C -1.196 174.677 176.000 -0.211 0.000 1.021 525 Q CA -0.576 55.161 55.803 -0.110 0.000 0.784 525 Q CB 2.044 30.832 28.738 0.084 0.000 1.243 525 Q HN 0.774 nan 8.270 nan 0.000 0.465 526 A N 4.125 126.751 122.820 -0.322 0.000 2.304 526 A HA 0.353 3.940 4.320 -1.222 0.000 0.323 526 A C 0.280 177.441 177.584 -0.705 0.000 1.195 526 A CA -0.359 51.255 52.037 -0.706 0.000 0.826 526 A CB 0.595 19.383 19.000 -0.354 0.000 1.184 526 A HN 1.056 nan 8.150 nan 0.000 0.496 527 N N 0.968 118.978 118.700 -1.149 0.000 2.716 527 N HA -0.246 3.761 4.740 -1.222 0.000 0.250 527 N C 0.988 176.280 175.510 -0.363 0.000 1.033 527 N CA 1.518 54.233 53.050 -0.558 0.000 0.727 527 N CB -0.669 37.630 38.487 -0.314 0.000 0.950 527 N HN 2.096 nan 8.380 nan 0.000 0.541 528 G N -0.944 107.697 108.800 -0.264 0.000 2.168 528 G HA2 -0.316 2.910 3.960 -1.222 0.000 0.263 528 G HA3 -0.316 2.910 3.960 -1.222 0.000 0.263 528 G C 0.122 174.994 174.900 -0.048 0.000 0.977 528 G CA 0.547 45.577 45.100 -0.116 0.000 0.659 528 G HN 0.606 nan 8.290 nan 0.000 0.533 529 N N 1.287 119.921 118.700 -0.109 0.000 2.483 529 N HA 0.287 4.293 4.740 -1.222 0.000 0.269 529 N C -0.004 175.490 175.510 -0.027 0.000 1.209 529 N CA -0.501 52.521 53.050 -0.046 0.000 0.969 529 N CB 0.444 38.883 38.487 -0.079 0.000 1.173 529 N HN 0.163 nan 8.380 nan 0.000 0.475 530 D N 1.668 122.089 120.400 0.035 0.000 2.795 530 D HA -0.047 3.860 4.640 -1.222 0.000 0.221 530 D C -1.829 174.334 176.300 -0.229 0.000 1.108 530 D CA 0.163 54.131 54.000 -0.054 0.000 0.832 530 D CB 0.137 41.016 40.800 0.131 0.000 1.183 530 D HN 0.317 nan 8.370 nan 0.000 0.503 531 P HA 0.204 nan 4.420 nan 0.000 0.276 531 P C -0.625 176.466 177.300 -0.349 0.000 1.252 531 P CA -0.279 62.488 63.100 -0.555 0.000 0.802 531 P CB 1.246 32.167 31.700 -1.299 0.000 1.035 532 E N 0.391 120.427 120.200 -0.273 0.000 2.272 532 E HA 0.394 4.011 4.350 -1.222 0.000 0.269 532 E C -0.589 175.801 176.600 -0.350 0.000 0.877 532 E CA -0.924 55.309 56.400 -0.277 0.000 0.755 532 E CB 1.893 31.459 29.700 -0.224 0.000 1.192 532 E HN 0.364 nan 8.360 nan 0.000 0.422 533 L N 3.017 123.952 121.223 -0.481 0.000 2.397 533 L HA 0.379 3.986 4.340 -1.222 0.000 0.271 533 L C -0.861 175.503 176.870 -0.843 0.000 1.148 533 L CA 0.262 54.828 54.840 -0.456 0.000 0.825 533 L CB 0.155 42.026 42.059 -0.312 0.000 1.117 533 L HN 0.485 nan 8.230 nan 0.000 0.456 534 F N 0.747 120.497 119.950 -0.333 0.000 2.605 534 F HA 0.237 3.350 4.527 -2.357 0.000 0.320 534 F C -0.091 175.515 175.800 -0.322 0.000 1.159 534 F CA -0.801 56.895 58.000 -0.506 0.000 0.999 534 F CB 1.661 40.048 39.000 -1.022 0.000 1.258 534 F HN 0.306 nan 8.300 nan 0.000 0.464 535 Q N 3.101 122.878 119.800 -0.039 0.000 2.296 535 Q HA 0.500 4.106 4.340 -1.222 0.000 0.262 535 Q C -0.574 175.542 176.000 0.193 0.000 0.981 535 Q CA -0.029 55.828 55.803 0.090 0.000 0.905 535 Q CB 0.737 29.560 28.738 0.143 0.000 1.186 535 Q HN 0.584 nan 8.270 nan 0.000 0.399 536 I N 7.205 127.912 120.570 0.228 0.000 2.598 536 I HA 0.095 3.531 4.170 -1.222 0.000 0.284 536 I C -1.805 174.442 176.117 0.217 0.000 1.140 536 I CA -1.785 59.686 61.300 0.285 0.000 1.420 536 I CB 0.396 38.486 38.000 0.150 0.000 1.387 536 I HN 0.577 nan 8.210 nan 0.000 0.553 537 P HA -0.029 nan 4.420 nan 0.000 0.258 537 P C -2.004 175.365 177.300 0.114 0.000 1.172 537 P CA -0.752 62.442 63.100 0.157 0.000 0.762 537 P CB -0.038 31.736 31.700 0.123 0.000 0.764 538 P HA -0.202 nan 4.420 nan 0.000 0.217 538 P C 1.364 178.708 177.300 0.073 0.000 1.148 538 P CA 1.388 64.545 63.100 0.094 0.000 0.828 538 P CB -0.183 31.573 31.700 0.094 0.000 0.783 539 E N -0.093 120.146 120.200 0.064 0.000 2.338 539 E HA -0.118 3.498 4.350 -1.222 0.000 0.197 539 E C 1.634 178.260 176.600 0.042 0.000 1.007 539 E CA 0.928 57.357 56.400 0.048 0.000 0.849 539 E CB -0.972 28.752 29.700 0.041 0.000 0.774 539 E HN 0.327 nan 8.360 nan 0.000 0.506 540 L N 0.847 122.098 121.223 0.048 0.000 2.416 540 L HA 0.106 3.712 4.340 -1.222 0.000 0.216 540 L C 0.760 177.655 176.870 0.042 0.000 1.098 540 L CA -0.007 54.856 54.840 0.038 0.000 0.840 540 L CB 0.503 42.579 42.059 0.029 0.000 0.981 540 L HN -0.111 nan 8.230 nan 0.000 0.462 541 V N 2.719 122.661 119.914 0.047 0.000 2.276 541 V HA 0.056 3.443 4.120 -1.222 0.000 0.249 541 V C 0.238 176.369 176.094 0.062 0.000 1.160 541 V CA -0.448 61.879 62.300 0.045 0.000 1.042 541 V CB 0.428 32.274 31.823 0.037 0.000 1.224 541 V HN 0.081 nan 8.190 nan 0.000 0.496 542 L N 5.396 126.659 121.223 0.066 0.000 2.462 542 L HA 0.329 3.935 4.340 -1.222 0.000 0.272 542 L C 0.197 177.112 176.870 0.076 0.000 1.166 542 L CA 0.725 55.599 54.840 0.056 0.000 0.880 542 L CB -0.019 42.069 42.059 0.049 0.000 1.142 542 L HN 0.653 nan 8.230 nan 0.000 0.473 543 E N 3.389 123.612 120.200 0.038 0.000 2.317 543 E HA 0.558 4.175 4.350 -1.222 0.000 0.270 543 E C -1.443 175.117 176.600 -0.067 0.000 0.885 543 E CA -0.956 55.470 56.400 0.043 0.000 0.760 543 E CB 2.452 32.211 29.700 0.098 0.000 1.227 543 E HN 0.383 nan 8.360 nan 0.000 0.434 544 V N 3.266 123.103 119.914 -0.128 0.000 2.417 544 V HA 0.344 3.730 4.120 -1.222 0.000 0.291 544 V C -2.370 173.681 176.094 -0.072 0.000 1.024 544 V CA -2.137 60.036 62.300 -0.212 0.000 0.861 544 V CB 1.414 32.896 31.823 -0.569 0.000 0.985 544 V HN 0.543 nan 8.190 nan 0.000 0.436 545 P HA 0.279 nan 4.420 nan 0.000 0.276 545 P C -0.768 176.556 177.300 0.040 0.000 1.230 545 P CA -0.251 62.835 63.100 -0.022 0.000 0.776 545 P CB 0.476 32.165 31.700 -0.019 0.000 0.888 546 I N 4.474 125.102 120.570 0.096 0.000 2.297 546 I HA 0.268 3.704 4.170 -1.222 0.000 0.291 546 I C 1.043 177.315 176.117 0.259 0.000 1.033 546 I CA -0.366 61.054 61.300 0.199 0.000 1.253 546 I CB -0.149 38.034 38.000 0.304 0.000 1.396 546 I HN 0.406 nan 8.210 nan 0.000 0.476 547 R N 5.449 126.055 120.500 0.176 0.000 2.902 547 R HA 0.541 4.148 4.340 -1.222 0.000 0.258 547 R C -1.015 175.232 176.300 -0.088 0.000 1.071 547 R CA -0.650 55.540 56.100 0.150 0.000 1.024 547 R CB 1.961 32.351 30.300 0.149 0.000 1.184 547 R HN 0.499 nan 8.270 nan 0.000 0.492 548 H N 1.071 119.948 119.070 -0.322 0.000 2.492 548 H HA 0.310 4.132 4.556 -1.223 0.000 0.345 548 H C -1.789 173.208 175.328 -0.552 0.000 1.136 548 H CA -2.050 53.655 56.048 -0.572 0.000 1.202 548 H CB 2.490 31.821 29.762 -0.720 0.000 1.524 548 H HN 0.354 nan 8.280 nan 0.000 0.506 549 P HA -0.014 nan 4.420 nan 0.000 0.220 549 P C 0.492 177.545 177.300 -0.412 0.000 1.152 549 P CA 1.081 63.585 63.100 -0.992 0.000 0.812 549 P CB 0.907 31.811 31.700 -1.328 0.000 0.792 550 K N -1.604 118.662 120.400 -0.224 0.000 2.350 550 K HA 0.180 3.766 4.320 -1.222 0.000 0.196 550 K C 0.568 176.977 176.600 -0.318 0.000 1.084 550 K CA 0.046 56.145 56.287 -0.312 0.000 0.967 550 K CB 0.221 32.439 32.500 -0.471 0.000 0.950 550 K HN 0.108 nan 8.250 nan 0.000 0.512 551 F N 2.305 122.082 119.950 -0.288 0.000 2.368 551 F HA 0.049 3.842 4.527 -1.223 0.000 0.362 551 F C 1.178 176.655 175.800 -0.537 0.000 1.137 551 F CA -0.812 56.827 58.000 -0.602 0.000 1.161 551 F CB 0.838 39.140 39.000 -1.163 0.000 1.265 551 F HN -0.028 nan 8.300 nan 0.000 0.530 552 D N 4.819 125.150 120.400 -0.115 0.000 2.117 552 D HA -0.195 3.712 4.640 -1.222 0.000 0.197 552 D C 2.148 178.444 176.300 -0.008 0.000 0.987 552 D CA 1.368 55.353 54.000 -0.026 0.000 0.829 552 D CB -0.056 40.783 40.800 0.065 0.000 0.961 552 D HN 0.661 nan 8.370 nan 0.000 0.460 553 W N 0.033 121.420 121.300 0.145 0.000 2.341 553 W HA -0.220 3.706 4.660 -1.223 0.000 0.283 553 W C 1.777 178.364 176.519 0.114 0.000 1.215 553 W CA -0.022 57.374 57.345 0.086 0.000 1.211 553 W CB -1.644 27.820 29.460 0.006 0.000 1.131 553 W HN -0.070 nan 8.180 nan 0.000 0.552 554 F N 3.584 123.249 119.950 -0.476 0.000 2.111 554 F HA -0.378 3.415 4.527 -1.223 0.000 0.300 554 F C 2.745 178.552 175.800 0.011 0.000 1.088 554 F CA 3.660 61.485 58.000 -0.292 0.000 1.243 554 F CB -0.311 38.451 39.000 -0.397 0.000 0.996 554 F HN -0.047 nan 8.300 nan 0.000 0.483 555 K N -0.613 119.915 120.400 0.214 0.000 2.211 555 K HA -0.190 3.396 4.320 -1.222 0.000 0.204 555 K C 1.299 177.960 176.600 0.101 0.000 1.047 555 K CA 2.012 58.394 56.287 0.158 0.000 0.935 555 K CB -0.510 32.063 32.500 0.122 0.000 0.728 555 K HN 0.215 nan 8.250 nan 0.000 0.452 556 D N 0.874 121.340 120.400 0.109 0.000 2.355 556 D HA 0.012 3.919 4.640 -1.222 0.000 0.218 556 D C 1.693 178.025 176.300 0.054 0.000 1.004 556 D CA 0.469 54.519 54.000 0.083 0.000 0.880 556 D CB 0.118 40.977 40.800 0.099 0.000 0.911 556 D HN 0.254 nan 8.370 nan 0.000 0.528 557 L N 0.124 121.358 121.223 0.019 0.000 2.191 557 L HA -0.038 3.569 4.340 -1.222 0.000 0.212 557 L C 1.683 178.562 176.870 0.016 0.000 1.103 557 L CA 1.032 55.852 54.840 -0.032 0.000 0.769 557 L CB -0.409 41.539 42.059 -0.186 0.000 0.908 557 L HN 0.119 nan 8.230 nan 0.000 0.438 558 G N 0.229 109.043 108.800 0.022 0.000 2.160 558 G HA2 -0.259 2.967 3.960 -1.222 0.000 0.244 558 G HA3 -0.259 2.967 3.960 -1.222 0.000 0.244 558 G C 0.065 174.945 174.900 -0.032 0.000 1.022 558 G CA -0.208 44.912 45.100 0.034 0.000 0.741 558 G HN 0.222 nan 8.290 nan 0.000 0.508 559 L N 0.112 121.291 121.223 -0.073 0.000 2.349 559 L HA 0.626 4.233 4.340 -1.222 0.000 0.275 559 L C 0.752 177.456 176.870 -0.277 0.000 1.115 559 L CA -0.339 54.387 54.840 -0.190 0.000 0.820 559 L CB 1.049 43.022 42.059 -0.143 0.000 1.135 559 L HN 0.433 nan 8.230 nan 0.000 0.445 560 K N 2.165 122.176 120.400 -0.649 0.000 2.477 560 K HA 0.550 4.137 4.320 -1.222 0.000 0.255 560 K C -1.746 174.903 176.600 0.081 0.000 0.952 560 K CA -0.977 55.135 56.287 -0.290 0.000 0.826 560 K CB 2.635 34.913 32.500 -0.370 0.000 1.331 560 K HN 0.527 nan 8.250 nan 0.000 0.437 561 W N 3.104 124.443 121.300 0.064 0.000 2.950 561 W HA 0.329 4.259 4.660 -1.217 0.000 0.340 561 W C -0.985 175.653 176.519 0.198 0.000 1.139 561 W CA -0.938 56.505 57.345 0.162 0.000 1.188 561 W CB 1.712 31.161 29.460 -0.019 0.000 1.426 561 W HN 0.728 nan 8.180 nan 0.000 0.531 562 Y N 0.461 120.701 120.300 -0.099 0.000 2.326 562 Y HA 0.481 4.301 4.550 -1.216 0.000 0.333 562 Y C 1.096 177.237 175.900 0.402 0.000 1.240 562 Y CA 0.106 58.229 58.100 0.038 0.000 1.365 562 Y CB 0.068 38.419 38.460 -0.181 0.000 1.289 562 Y HN 0.472 nan 8.280 nan 0.000 0.548 563 G N 1.436 110.519 108.800 0.471 0.000 2.511 563 G HA2 0.020 3.246 3.960 -1.222 0.000 0.217 563 G HA3 0.020 3.246 3.960 -1.222 0.000 0.217 563 G C -0.358 174.914 174.900 0.620 0.000 1.133 563 G CA 0.113 45.542 45.100 0.549 0.000 0.792 563 G HN 0.562 nan 8.290 nan 0.000 0.539 564 L N 1.934 123.490 121.223 0.555 0.000 2.345 564 L HA 0.513 4.119 4.340 -1.222 0.000 0.274 564 L C -2.491 174.544 176.870 0.275 0.000 0.999 564 L CA -2.359 52.680 54.840 0.332 0.000 0.849 564 L CB 2.466 44.647 42.059 0.204 0.000 1.220 564 L HN -0.201 nan 8.230 nan 0.000 0.422 565 P HA 0.480 nan 4.420 nan 0.000 0.297 565 P C -1.510 175.690 177.300 -0.167 0.000 1.319 565 P CA -0.443 62.538 63.100 -0.198 0.000 0.810 565 P CB 1.751 32.959 31.700 -0.820 0.000 0.947 566 A N 3.731 126.444 122.820 -0.178 0.000 2.684 566 A HA 0.406 3.993 4.320 -1.222 0.000 0.289 566 A C -0.738 176.597 177.584 -0.416 0.000 1.139 566 A CA -0.536 51.337 52.037 -0.275 0.000 0.793 566 A CB 0.665 19.553 19.000 -0.187 0.000 1.334 566 A HN 0.271 nan 8.150 nan 0.000 0.408 567 V N 2.716 122.197 119.914 -0.722 0.000 2.488 567 V HA 0.393 3.780 4.120 -1.222 0.000 0.277 567 V C 1.195 176.833 176.094 -0.759 0.000 1.046 567 V CA 1.042 62.888 62.300 -0.756 0.000 0.986 567 V CB 1.348 32.592 31.823 -0.965 0.000 0.989 567 V HN 1.171 nan 8.190 nan 0.000 0.475 568 S N 1.704 117.169 115.700 -0.393 0.000 2.847 568 S HA 0.068 3.805 4.470 -1.222 0.000 0.254 568 S C 0.712 175.255 174.600 -0.095 0.000 1.039 568 S CA -0.092 57.966 58.200 -0.238 0.000 1.113 568 S CB -0.110 62.984 63.200 -0.176 0.000 1.092 568 S HN 0.791 nan 8.310 nan 0.000 0.620 569 N N 1.013 119.661 118.700 -0.087 0.000 2.214 569 N HA 0.318 4.324 4.740 -1.222 0.000 0.214 569 N C 0.047 175.585 175.510 0.048 0.000 1.132 569 N CA -0.330 52.710 53.050 -0.017 0.000 0.856 569 N CB -0.235 38.228 38.487 -0.041 0.000 1.020 569 N HN 0.380 nan 8.380 nan 0.000 0.509 570 M N 0.338 119.989 119.600 0.086 0.000 2.371 570 M HA 0.353 4.100 4.480 -1.222 0.000 0.301 570 M C -0.619 175.819 176.300 0.230 0.000 1.173 570 M CA -0.886 54.524 55.300 0.185 0.000 1.020 570 M CB 1.709 34.456 32.600 0.245 0.000 1.490 570 M HN 0.046 nan 8.290 nan 0.000 0.485 571 L N 2.130 123.487 121.223 0.223 0.000 2.333 571 L HA 0.519 4.125 4.340 -1.222 0.000 0.280 571 L C -1.460 175.529 176.870 0.200 0.000 1.004 571 L CA -0.844 54.108 54.840 0.188 0.000 0.820 571 L CB 1.420 43.537 42.059 0.096 0.000 1.247 571 L HN 0.548 nan 8.230 nan 0.000 0.416 572 L N 5.035 126.377 121.223 0.198 0.000 2.264 572 L HA 0.453 4.060 4.340 -1.222 0.000 0.289 572 L C -0.457 176.446 176.870 0.055 0.000 1.044 572 L CA 0.289 55.141 54.840 0.020 0.000 0.807 572 L CB 1.187 43.250 42.059 0.007 0.000 1.192 572 L HN 0.672 nan 8.230 nan 0.000 0.425 573 E N 6.128 126.277 120.200 -0.085 0.000 2.113 573 E HA 0.411 4.028 4.350 -1.222 0.000 0.273 573 E C -1.433 175.094 176.600 -0.123 0.000 0.924 573 E CA -0.497 55.859 56.400 -0.072 0.000 0.764 573 E CB 0.956 30.606 29.700 -0.084 0.000 1.104 573 E HN 0.705 nan 8.360 nan 0.000 0.406 574 I N 2.873 123.382 120.570 -0.102 0.000 2.418 574 I HA 0.285 3.721 4.170 -1.222 0.000 0.287 574 I C 0.777 176.676 176.117 -0.364 0.000 1.008 574 I CA -0.676 60.431 61.300 -0.322 0.000 1.104 574 I CB 1.986 39.764 38.000 -0.370 0.000 1.264 574 I HN 0.816 nan 8.210 nan 0.000 0.438 575 G N 4.423 112.990 108.800 -0.388 0.000 2.421 575 G HA2 -0.102 3.124 3.960 -1.222 0.000 0.300 575 G HA3 -0.102 3.124 3.960 -1.222 0.000 0.300 575 G C 1.062 175.997 174.900 0.059 0.000 0.974 575 G CA 0.851 45.910 45.100 -0.068 0.000 1.062 575 G HN 1.539 nan 8.290 nan 0.000 0.514 576 G N -1.916 106.879 108.800 -0.009 0.000 2.212 576 G HA2 -0.273 2.954 3.960 -1.222 0.000 0.266 576 G HA3 -0.273 2.954 3.960 -1.222 0.000 0.266 576 G C 0.515 175.374 174.900 -0.067 0.000 0.978 576 G CA 0.650 45.751 45.100 0.002 0.000 0.632 576 G HN 1.321 nan 8.290 nan 0.000 0.537 577 L N 0.851 121.977 121.223 -0.163 0.000 2.334 577 L HA 0.545 4.152 4.340 -1.222 0.000 0.277 577 L C 0.241 176.838 176.870 -0.455 0.000 1.075 577 L CA -0.540 54.077 54.840 -0.372 0.000 0.804 577 L CB 1.155 42.875 42.059 -0.565 0.000 1.174 577 L HN 0.162 nan 8.230 nan 0.000 0.438 578 E N 3.397 123.282 120.200 -0.526 0.000 2.129 578 E HA 0.345 3.962 4.350 -1.222 0.000 0.268 578 E C -1.450 174.851 176.600 -0.498 0.000 0.900 578 E CA -0.378 55.806 56.400 -0.359 0.000 0.755 578 E CB 1.533 31.125 29.700 -0.179 0.000 1.117 578 E HN 0.295 nan 8.360 nan 0.000 0.410 579 F N 1.815 121.740 119.950 -0.042 0.000 2.308 579 F HA 0.101 3.893 4.527 -1.225 0.000 0.370 579 F C 1.415 177.249 175.800 0.056 0.000 1.100 579 F CA -0.491 57.505 58.000 -0.006 0.000 1.108 579 F CB 1.191 40.166 39.000 -0.042 0.000 1.293 579 F HN 0.403 nan 8.300 nan 0.000 0.478 580 S N 1.070 116.890 115.700 0.201 0.000 2.527 580 S HA 0.354 4.090 4.470 -1.222 0.000 0.222 580 S C 0.736 175.466 174.600 0.218 0.000 0.985 580 S CA 0.078 58.382 58.200 0.174 0.000 0.921 580 S CB 0.195 63.474 63.200 0.130 0.000 0.772 580 S HN 0.472 nan 8.310 nan 0.000 0.529 581 A N 1.164 124.162 122.820 0.297 0.000 2.311 581 A HA 0.614 4.200 4.320 -1.222 0.000 0.306 581 A C -0.016 177.788 177.584 0.368 0.000 1.189 581 A CA -0.685 51.557 52.037 0.341 0.000 0.791 581 A CB 0.370 19.618 19.000 0.413 0.000 1.172 581 A HN 1.014 nan 8.150 nan 0.000 0.481 582 C N 0.667 120.138 119.300 0.286 0.000 3.181 582 C HA 0.447 4.173 4.460 -1.222 0.000 0.216 582 C C -2.906 172.217 174.990 0.222 0.000 1.834 582 C CA -1.718 57.438 59.018 0.229 0.000 1.208 582 C CB -0.449 27.461 27.740 0.283 0.000 2.103 582 C HN 0.548 nan 8.230 nan 0.000 0.579 583 P HA 0.340 nan 4.420 nan 0.000 0.265 583 P C -0.562 176.725 177.300 -0.021 0.000 1.193 583 P CA 0.961 63.996 63.100 -0.108 0.000 0.765 583 P CB 0.374 31.958 31.700 -0.192 0.000 0.823 584 F N -0.546 119.314 119.950 -0.150 0.000 2.613 584 F HA 0.799 4.594 4.527 -1.220 0.000 0.314 584 F C -0.624 175.079 175.800 -0.162 0.000 1.075 584 F CA -1.181 56.745 58.000 -0.124 0.000 0.945 584 F CB 1.587 40.397 39.000 -0.316 0.000 1.310 584 F HN 0.393 nan 8.300 nan 0.000 0.467 585 S N -0.010 115.749 115.700 0.098 0.000 2.556 585 S HA 0.936 4.672 4.470 -1.222 0.000 0.271 585 S C -0.778 173.780 174.600 -0.070 0.000 1.135 585 S CA -0.153 58.047 58.200 -0.001 0.000 0.858 585 S CB 1.486 64.773 63.200 0.145 0.000 1.114 585 S HN 1.523 nan 8.310 nan 0.000 0.468 586 G N 0.107 108.822 108.800 -0.143 0.000 3.418 586 G HA2 0.740 3.966 3.960 -1.222 0.000 0.179 586 G HA3 0.740 3.966 3.960 -1.222 0.000 0.179 586 G C -1.494 173.421 174.900 0.024 0.000 1.212 586 G CA -0.142 44.819 45.100 -0.232 0.000 0.935 586 G HN 1.258 nan 8.290 nan 0.000 0.716 587 W N -1.532 119.769 121.300 0.002 0.000 3.074 587 W HA 0.793 4.719 4.660 -1.224 0.000 0.332 587 W C -1.742 174.778 176.519 0.002 0.000 1.253 587 W CA -2.235 55.125 57.345 0.026 0.000 1.180 587 W CB 0.402 29.924 29.460 0.103 0.000 1.445 587 W HN 0.446 nan 8.180 nan 0.000 0.573 588 Y N 2.476 122.989 120.300 0.355 0.000 2.304 588 Y HA 0.328 4.144 4.550 -1.223 0.000 0.327 588 Y C 1.014 176.997 175.900 0.139 0.000 1.209 588 Y CA -0.717 57.460 58.100 0.128 0.000 1.299 588 Y CB 1.346 39.779 38.460 -0.046 0.000 1.249 588 Y HN 0.369 nan 8.280 nan 0.000 0.519 589 M N 2.265 122.021 119.600 0.260 0.000 2.216 589 M HA 0.254 4.001 4.480 -1.222 0.000 0.356 589 M C 1.199 177.517 176.300 0.031 0.000 1.205 589 M CA 0.155 55.543 55.300 0.146 0.000 1.122 589 M CB 1.108 33.775 32.600 0.110 0.000 1.571 589 M HN 0.938 nan 8.290 nan 0.000 0.464 590 G N 1.059 109.840 108.800 -0.031 0.000 2.476 590 G HA2 -0.267 2.960 3.960 -1.222 0.000 0.218 590 G HA3 -0.267 2.960 3.960 -1.222 0.000 0.218 590 G C 1.193 175.996 174.900 -0.162 0.000 1.164 590 G CA 1.591 46.605 45.100 -0.143 0.000 0.768 590 G HN 0.874 nan 8.290 nan 0.000 0.560 591 T N -0.742 113.767 114.554 -0.074 0.000 2.849 591 T HA -0.078 3.538 4.350 -1.222 0.000 0.270 591 T C 1.926 176.514 174.700 -0.187 0.000 1.066 591 T CA 1.689 63.707 62.100 -0.136 0.000 1.130 591 T CB -0.307 68.459 68.868 -0.170 0.000 0.864 591 T HN 0.509 nan 8.240 nan 0.000 0.481 592 E N 0.736 120.839 120.200 -0.163 0.000 2.118 592 E HA -0.053 3.563 4.350 -1.222 0.000 0.195 592 E C 2.007 178.374 176.600 -0.387 0.000 0.992 592 E CA 1.425 57.730 56.400 -0.159 0.000 0.804 592 E CB -0.264 29.468 29.700 0.054 0.000 0.741 592 E HN 0.633 nan 8.360 nan 0.000 0.458 593 I N -0.325 119.856 120.570 -0.647 0.000 2.512 593 I HA -0.013 3.423 4.170 -1.222 0.000 0.247 593 I C 2.525 178.135 176.117 -0.846 0.000 1.094 593 I CA 0.696 61.325 61.300 -1.120 0.000 1.427 593 I CB -0.406 36.769 38.000 -1.376 0.000 1.149 593 I HN 0.082 nan 8.210 nan 0.000 0.438 594 G N 1.001 109.539 108.800 -0.437 0.000 2.433 594 G HA2 -0.159 3.067 3.960 -1.222 0.000 0.216 594 G HA3 -0.159 3.067 3.960 -1.222 0.000 0.216 594 G C 1.637 176.513 174.900 -0.040 0.000 1.186 594 G CA 1.236 46.275 45.100 -0.101 0.000 0.779 594 G HN 0.212 nan 8.290 nan 0.000 0.543 595 V N 0.271 120.114 119.914 -0.119 0.000 2.379 595 V HA 0.038 3.425 4.120 -1.222 0.000 0.243 595 V C 2.875 178.915 176.094 -0.091 0.000 1.035 595 V CA 1.294 63.541 62.300 -0.088 0.000 1.035 595 V CB -0.334 31.412 31.823 -0.128 0.000 0.673 595 V HN 0.130 nan 8.190 nan 0.000 0.457 596 R N 0.630 121.038 120.500 -0.153 0.000 2.055 596 R HA 0.089 3.695 4.340 -1.222 0.000 0.221 596 R C 2.102 178.342 176.300 -0.100 0.000 1.154 596 R CA 0.964 56.993 56.100 -0.119 0.000 0.975 596 R CB -1.191 29.036 30.300 -0.122 0.000 0.869 596 R HN 0.460 nan 8.270 nan 0.000 0.437 597 N N 0.498 119.044 118.700 -0.258 0.000 2.142 597 N HA -0.125 3.881 4.740 -1.222 0.000 0.186 597 N C 1.947 177.453 175.510 -0.007 0.000 1.023 597 N CA 1.286 54.179 53.050 -0.261 0.000 0.852 597 N CB -0.319 37.621 38.487 -0.912 0.000 0.998 597 N HN 0.384 nan 8.380 nan 0.000 0.424 598 Y N -0.531 119.717 120.300 -0.087 0.000 2.347 598 Y HA 0.017 3.833 4.550 -1.223 0.000 0.294 598 Y C 2.203 178.159 175.900 0.094 0.000 1.117 598 Y CA 0.250 58.374 58.100 0.041 0.000 1.184 598 Y CB 0.266 38.720 38.460 -0.009 0.000 1.047 598 Y HN 0.067 nan 8.280 nan 0.000 0.546 599 C N -1.067 118.352 119.300 0.198 0.000 2.700 599 C HA 0.102 3.828 4.460 -1.222 0.000 0.297 599 C C 0.272 175.310 174.990 0.080 0.000 1.293 599 C CA -0.621 58.474 59.018 0.128 0.000 1.756 599 C CB -0.615 27.175 27.740 0.084 0.000 2.210 599 C HN 0.265 nan 8.230 nan 0.000 0.553 600 D N 2.109 122.543 120.400 0.057 0.000 2.658 600 D HA -0.076 3.830 4.640 -1.222 0.000 0.230 600 D C 1.252 177.584 176.300 0.054 0.000 1.118 600 D CA 0.425 54.446 54.000 0.035 0.000 0.848 600 D CB 0.181 40.996 40.800 0.026 0.000 1.160 600 D HN 0.316 nan 8.370 nan 0.000 0.497 601 N N 1.588 120.310 118.700 0.036 0.000 2.096 601 N HA -0.249 3.758 4.740 -1.222 0.000 0.195 601 N C 0.896 176.429 175.510 0.039 0.000 1.017 601 N CA 1.699 54.773 53.050 0.040 0.000 0.870 601 N CB 0.098 38.602 38.487 0.027 0.000 1.024 601 N HN 0.365 nan 8.380 nan 0.000 0.434 602 S N -0.720 114.999 115.700 0.032 0.000 2.634 602 S HA 0.263 4.000 4.470 -1.222 0.000 0.221 602 S C 1.043 175.660 174.600 0.027 0.000 0.952 602 S CA -0.531 57.685 58.200 0.026 0.000 0.930 602 S CB 0.533 63.747 63.200 0.023 0.000 0.780 602 S HN 0.157 nan 8.310 nan 0.000 0.498 603 R N 0.345 120.876 120.500 0.052 0.000 2.618 603 R HA 0.389 3.995 4.340 -1.222 0.000 0.108 603 R C 0.761 177.086 176.300 0.042 0.000 1.220 603 R CA -0.375 55.767 56.100 0.070 0.000 1.020 603 R CB -0.985 29.413 30.300 0.162 0.000 0.950 603 R HN 0.314 nan 8.270 nan 0.000 0.397 604 Y N 1.599 121.995 120.300 0.160 0.000 2.457 604 Y HA 0.047 3.862 4.550 -1.224 0.000 0.292 604 Y C 0.640 176.619 175.900 0.131 0.000 1.125 604 Y CA 0.747 58.953 58.100 0.176 0.000 1.254 604 Y CB -0.088 38.558 38.460 0.310 0.000 1.012 604 Y HN 0.489 nan 8.280 nan 0.000 0.555 605 N N 1.350 120.196 118.700 0.244 0.000 2.669 605 N HA -0.222 3.785 4.740 -1.222 0.000 0.266 605 N C 0.382 175.981 175.510 0.148 0.000 1.024 605 N CA 0.509 53.655 53.050 0.159 0.000 0.766 605 N CB -0.955 37.594 38.487 0.103 0.000 0.898 605 N HN 0.642 nan 8.380 nan 0.000 0.548 606 I N -2.380 118.284 120.570 0.157 0.000 3.956 606 I HA 0.092 3.529 4.170 -1.222 0.000 0.333 606 I C 1.757 177.931 176.117 0.095 0.000 1.302 606 I CA -0.443 60.919 61.300 0.103 0.000 1.122 606 I CB 0.024 38.051 38.000 0.045 0.000 1.013 606 I HN 0.172 nan 8.210 nan 0.000 0.405 607 L N 1.179 122.482 121.223 0.133 0.000 2.012 607 L HA -0.171 3.436 4.340 -1.222 0.000 0.210 607 L C 2.703 179.714 176.870 0.234 0.000 1.073 607 L CA 1.789 56.734 54.840 0.175 0.000 0.748 607 L CB -0.444 41.709 42.059 0.155 0.000 0.891 607 L HN 0.357 nan 8.230 nan 0.000 0.431 608 E N -0.123 120.201 120.200 0.207 0.000 2.058 608 E HA -0.271 3.346 4.350 -1.222 0.000 0.194 608 E C 2.026 178.638 176.600 0.021 0.000 0.997 608 E CA 1.680 58.164 56.400 0.139 0.000 0.801 608 E CB -0.076 29.674 29.700 0.084 0.000 0.746 608 E HN 0.555 nan 8.360 nan 0.000 0.450 609 E N 0.291 120.498 120.200 0.011 0.000 2.085 609 E HA -0.162 3.455 4.350 -1.222 0.000 0.194 609 E C 2.166 178.711 176.600 -0.092 0.000 0.994 609 E CA 1.150 57.519 56.400 -0.052 0.000 0.801 609 E CB -0.101 29.576 29.700 -0.039 0.000 0.743 609 E HN 0.042 nan 8.360 nan 0.000 0.453 610 V N 0.992 120.892 119.914 -0.023 0.000 2.358 610 V HA -0.224 3.163 4.120 -1.222 0.000 0.246 610 V C 2.227 178.305 176.094 -0.026 0.000 1.047 610 V CA 1.753 64.057 62.300 0.006 0.000 1.035 610 V CB -0.732 31.164 31.823 0.122 0.000 0.658 610 V HN 0.365 nan 8.190 nan 0.000 0.452 611 A N -0.554 122.292 122.820 0.044 0.000 2.015 611 A HA -0.187 3.399 4.320 -1.222 0.000 0.219 611 A C 2.281 179.763 177.584 -0.171 0.000 1.163 611 A CA 1.596 53.652 52.037 0.032 0.000 0.646 611 A CB -0.375 18.749 19.000 0.206 0.000 0.806 611 A HN 0.526 nan 8.150 nan 0.000 0.448 612 K N -0.275 119.990 120.400 -0.225 0.000 2.155 612 K HA -0.042 3.545 4.320 -1.222 0.000 0.203 612 K C 1.622 177.990 176.600 -0.386 0.000 1.052 612 K CA 1.049 57.166 56.287 -0.283 0.000 0.948 612 K CB -0.037 32.320 32.500 -0.239 0.000 0.728 612 K HN 0.293 nan 8.250 nan 0.000 0.448 613 K N 0.106 120.181 120.400 -0.540 0.000 2.366 613 K HA 0.050 3.637 4.320 -1.222 0.000 0.198 613 K C 1.636 177.556 176.600 -1.132 0.000 1.044 613 K CA 0.691 56.371 56.287 -1.011 0.000 0.973 613 K CB 0.177 31.761 32.500 -1.527 0.000 0.767 613 K HN 0.202 nan 8.250 nan 0.000 0.475 614 M N 0.302 119.526 119.600 -0.627 0.000 2.502 614 M HA -0.025 3.722 4.480 -1.222 0.000 0.243 614 M C -0.340 175.807 176.300 -0.256 0.000 1.130 614 M CA 0.228 55.294 55.300 -0.390 0.000 1.055 614 M CB 0.103 32.610 32.600 -0.154 0.000 1.457 614 M HN -0.020 nan 8.290 nan 0.000 0.488 615 D N 1.883 122.119 120.400 -0.273 0.000 2.699 615 D HA -0.153 3.754 4.640 -1.222 0.000 0.239 615 D C -1.066 175.157 176.300 -0.128 0.000 1.136 615 D CA 0.570 54.452 54.000 -0.196 0.000 0.668 615 D CB -0.977 39.721 40.800 -0.169 0.000 1.060 615 D HN 0.281 nan 8.370 nan 0.000 0.429 616 L N 0.028 121.175 121.223 -0.127 0.000 2.352 616 L HA 0.420 4.027 4.340 -1.222 0.000 0.269 616 L C 0.826 177.614 176.870 -0.137 0.000 1.034 616 L CA -0.998 53.803 54.840 -0.065 0.000 0.806 616 L CB 0.974 43.053 42.059 0.034 0.000 1.244 616 L HN -0.062 nan 8.230 nan 0.000 0.447 617 D N 1.435 121.789 120.400 -0.077 0.000 2.344 617 D HA 0.175 4.081 4.640 -1.222 0.000 0.253 617 D C 0.364 176.510 176.300 -0.256 0.000 1.255 617 D CA 0.335 54.263 54.000 -0.120 0.000 0.894 617 D CB 0.739 41.523 40.800 -0.027 0.000 1.067 617 D HN 0.345 nan 8.370 nan 0.000 0.492 618 M N 2.682 121.989 119.600 -0.489 0.000 2.419 618 M HA 0.174 3.921 4.480 -1.222 0.000 0.252 618 M C 1.684 177.761 176.300 -0.371 0.000 1.143 618 M CA -0.159 54.576 55.300 -0.941 0.000 0.985 618 M CB 0.462 32.376 32.600 -1.143 0.000 1.489 618 M HN 0.293 nan 8.290 nan 0.000 0.484 619 R N 1.091 121.493 120.500 -0.163 0.000 2.075 619 R HA -0.001 3.606 4.340 -1.222 0.000 0.232 619 R C 0.082 176.406 176.300 0.040 0.000 1.126 619 R CA 1.051 57.119 56.100 -0.054 0.000 0.963 619 R CB 0.214 30.491 30.300 -0.039 0.000 0.858 619 R HN 0.292 nan 8.270 nan 0.000 0.435 620 K N -0.820 119.645 120.400 0.108 0.000 2.375 620 K HA 0.171 3.757 4.320 -1.222 0.000 0.249 620 K C 0.693 177.456 176.600 0.272 0.000 0.942 620 K CA -0.229 56.149 56.287 0.151 0.000 0.806 620 K CB 1.894 34.453 32.500 0.098 0.000 1.227 620 K HN -0.085 nan 8.250 nan 0.000 0.430 621 T N -2.654 112.021 114.554 0.201 0.000 2.881 621 T HA -0.171 3.446 4.350 -1.222 0.000 0.270 621 T C 1.640 176.378 174.700 0.063 0.000 1.068 621 T CA 1.608 63.788 62.100 0.134 0.000 1.131 621 T CB -0.325 68.567 68.868 0.041 0.000 0.871 621 T HN 0.553 nan 8.240 nan 0.000 0.479 622 S N 1.649 117.399 115.700 0.083 0.000 2.603 622 S HA 0.042 3.779 4.470 -1.222 0.000 0.220 622 S C 2.004 176.648 174.600 0.075 0.000 0.967 622 S CA 0.409 58.641 58.200 0.053 0.000 0.920 622 S CB -0.661 62.565 63.200 0.044 0.000 0.773 622 S HN 0.721 nan 8.310 nan 0.000 0.529 623 S N 1.929 117.715 115.700 0.143 0.000 2.555 623 S HA 0.172 3.909 4.470 -1.222 0.000 0.230 623 S C 0.984 175.660 174.600 0.127 0.000 0.978 623 S CA 0.183 58.477 58.200 0.158 0.000 0.934 623 S CB -1.046 62.294 63.200 0.234 0.000 0.766 623 S HN 0.622 nan 8.310 nan 0.000 0.533 624 L N 0.723 121.972 121.223 0.044 0.000 3.737 624 L HA -0.176 3.430 4.340 -1.222 0.000 0.418 624 L C 1.594 178.442 176.870 -0.038 0.000 1.216 624 L CA 0.748 55.554 54.840 -0.057 0.000 0.915 624 L CB -2.405 39.643 42.059 -0.019 0.000 1.834 624 L HN 0.756 nan 8.230 nan 0.000 0.943 625 W N -0.260 121.051 121.300 0.019 0.000 2.402 625 W HA -0.093 3.833 4.660 -1.223 0.000 0.286 625 W C 1.700 178.237 176.519 0.030 0.000 1.221 625 W CA 1.008 58.365 57.345 0.022 0.000 1.257 625 W CB -0.588 28.876 29.460 0.007 0.000 1.120 625 W HN 0.256 nan 8.180 nan 0.000 0.551 626 K N 1.098 121.041 120.400 -0.760 0.000 2.097 626 K HA -0.143 3.443 4.320 -1.222 0.000 0.205 626 K C 1.490 177.967 176.600 -0.204 0.000 1.050 626 K CA 2.263 58.195 56.287 -0.592 0.000 0.938 626 K CB -0.253 31.756 32.500 -0.818 0.000 0.718 626 K HN 0.029 nan 8.250 nan 0.000 0.442 627 D N 0.464 120.756 120.400 -0.180 0.000 2.117 627 D HA -0.143 3.763 4.640 -1.222 0.000 0.198 627 D C 1.925 178.237 176.300 0.019 0.000 0.982 627 D CA 0.978 54.935 54.000 -0.071 0.000 0.828 627 D CB 0.053 40.813 40.800 -0.066 0.000 0.967 627 D HN 0.162 nan 8.370 nan 0.000 0.464 628 Q N 0.079 119.916 119.800 0.063 0.000 2.050 628 Q HA -0.100 3.507 4.340 -1.222 0.000 0.202 628 Q C 2.278 178.383 176.000 0.175 0.000 0.980 628 Q CA 1.372 57.253 55.803 0.130 0.000 0.840 628 Q CB -0.156 28.679 28.738 0.161 0.000 0.898 628 Q HN 0.301 nan 8.270 nan 0.000 0.424 629 A N 0.654 123.591 122.820 0.195 0.000 1.908 629 A HA -0.204 3.382 4.320 -1.222 0.000 0.218 629 A C 2.012 179.721 177.584 0.208 0.000 1.181 629 A CA 1.314 53.492 52.037 0.236 0.000 0.627 629 A CB -0.739 18.416 19.000 0.258 0.000 0.818 629 A HN 0.400 nan 8.150 nan 0.000 0.445 630 L N -0.079 121.220 121.223 0.127 0.000 2.042 630 L HA -0.131 3.475 4.340 -1.222 0.000 0.210 630 L C 2.384 179.326 176.870 0.121 0.000 1.076 630 L CA 1.933 56.833 54.840 0.100 0.000 0.749 630 L CB -0.479 41.594 42.059 0.023 0.000 0.893 630 L HN 0.158 nan 8.230 nan 0.000 0.432 631 V N -0.100 119.887 119.914 0.122 0.000 2.295 631 V HA -0.242 3.145 4.120 -1.222 0.000 0.246 631 V C 2.645 178.846 176.094 0.178 0.000 1.049 631 V CA 1.889 64.269 62.300 0.132 0.000 1.024 631 V CB -0.687 31.210 31.823 0.124 0.000 0.648 631 V HN 0.482 nan 8.190 nan 0.000 0.447 632 E N -0.031 120.324 120.200 0.259 0.000 2.051 632 E HA -0.169 3.447 4.350 -1.222 0.000 0.192 632 E C 2.183 178.982 176.600 0.332 0.000 0.991 632 E CA 1.315 57.942 56.400 0.378 0.000 0.799 632 E CB -0.407 29.608 29.700 0.525 0.000 0.748 632 E HN 0.561 nan 8.360 nan 0.000 0.449 633 I N 1.889 122.686 120.570 0.380 0.000 2.194 633 I HA -0.309 3.128 4.170 -1.222 0.000 0.246 633 I C 2.113 178.366 176.117 0.227 0.000 1.093 633 I CA 1.130 62.677 61.300 0.412 0.000 1.355 633 I CB -0.293 37.924 38.000 0.360 0.000 1.046 633 I HN 0.103 nan 8.210 nan 0.000 0.413 634 N N 0.394 119.185 118.700 0.152 0.000 2.409 634 N HA 0.000 4.007 4.740 -1.222 0.000 0.179 634 N C 1.962 177.491 175.510 0.032 0.000 1.032 634 N CA 0.904 54.003 53.050 0.081 0.000 0.898 634 N CB 0.179 38.709 38.487 0.071 0.000 0.971 634 N HN 0.358 nan 8.380 nan 0.000 0.441 635 I N 1.290 121.861 120.570 0.002 0.000 2.286 635 I HA -0.220 3.216 4.170 -1.222 0.000 0.248 635 I C 2.359 178.344 176.117 -0.220 0.000 1.115 635 I CA 0.792 62.024 61.300 -0.113 0.000 1.392 635 I CB -0.088 37.803 38.000 -0.182 0.000 1.065 635 I HN 0.062 nan 8.210 nan 0.000 0.418 636 A N -0.073 122.568 122.820 -0.299 0.000 1.968 636 A HA -0.081 3.505 4.320 -1.222 0.000 0.217 636 A C 2.370 179.919 177.584 -0.058 0.000 1.169 636 A CA 1.070 52.869 52.037 -0.396 0.000 0.638 636 A CB -0.671 17.811 19.000 -0.863 0.000 0.812 636 A HN 0.219 nan 8.150 nan 0.000 0.446 637 V N 0.266 120.202 119.914 0.038 0.000 2.261 637 V HA -0.253 3.133 4.120 -1.222 0.000 0.246 637 V C 2.566 178.720 176.094 0.100 0.000 1.047 637 V CA 1.963 64.333 62.300 0.117 0.000 1.015 637 V CB -0.788 31.041 31.823 0.010 0.000 0.642 637 V HN 0.571 nan 8.190 nan 0.000 0.446 638 L N -1.214 120.021 121.223 0.020 0.000 2.046 638 L HA -0.232 3.375 4.340 -1.222 0.000 0.208 638 L C 2.523 179.444 176.870 0.084 0.000 1.077 638 L CA 2.176 57.031 54.840 0.024 0.000 0.747 638 L CB -0.708 41.353 42.059 0.005 0.000 0.896 638 L HN 0.443 nan 8.230 nan 0.000 0.432 639 Y N 0.397 120.657 120.300 -0.066 0.000 2.200 639 Y HA -0.242 3.575 4.550 -1.222 0.000 0.290 639 Y C 2.755 178.641 175.900 -0.023 0.000 1.137 639 Y CA 1.719 59.767 58.100 -0.087 0.000 1.163 639 Y CB -0.205 38.130 38.460 -0.207 0.000 0.988 639 Y HN 0.053 nan 8.280 nan 0.000 0.518 640 S N 0.250 115.944 115.700 -0.011 0.000 2.348 640 S HA -0.165 3.572 4.470 -1.222 0.000 0.221 640 S C 1.774 176.334 174.600 -0.067 0.000 1.033 640 S CA 1.530 59.686 58.200 -0.073 0.000 1.010 640 S CB -0.786 62.474 63.200 0.099 0.000 0.891 640 S HN 0.447 nan 8.310 nan 0.000 0.442 641 F N 2.077 121.972 119.950 -0.092 0.000 2.095 641 F HA -0.174 3.619 4.527 -1.223 0.000 0.298 641 F C 2.710 178.448 175.800 -0.103 0.000 1.104 641 F CA 1.422 59.388 58.000 -0.057 0.000 1.232 641 F CB -0.738 38.257 39.000 -0.007 0.000 0.987 641 F HN 0.238 nan 8.300 nan 0.000 0.475 642 Q N -0.765 119.066 119.800 0.052 0.000 2.050 642 Q HA -0.172 3.434 4.340 -1.222 0.000 0.202 642 Q C 2.350 178.261 176.000 -0.148 0.000 0.980 642 Q CA 1.873 57.647 55.803 -0.049 0.000 0.840 642 Q CB -0.489 28.214 28.738 -0.059 0.000 0.898 642 Q HN 0.252 nan 8.270 nan 0.000 0.424 643 S N 0.981 116.503 115.700 -0.297 0.000 2.419 643 S HA -0.114 3.622 4.470 -1.222 0.000 0.233 643 S C 0.859 175.333 174.600 -0.209 0.000 1.016 643 S CA 1.148 59.146 58.200 -0.337 0.000 0.974 643 S CB -0.080 62.743 63.200 -0.627 0.000 0.786 643 S HN 0.314 nan 8.310 nan 0.000 0.492 644 D N 0.344 120.633 120.400 -0.186 0.000 2.339 644 D HA 0.172 4.079 4.640 -1.222 0.000 0.217 644 D C 0.388 176.622 176.300 -0.110 0.000 1.050 644 D CA 0.156 54.068 54.000 -0.147 0.000 0.856 644 D CB 0.004 40.694 40.800 -0.183 0.000 0.922 644 D HN 0.086 nan 8.370 nan 0.000 0.518 645 K N -0.803 119.543 120.400 -0.091 0.000 3.088 645 K HA -0.138 3.448 4.320 -1.222 0.000 0.273 645 K C -0.741 175.833 176.600 -0.044 0.000 1.111 645 K CA 0.217 56.466 56.287 -0.064 0.000 0.803 645 K CB -1.605 30.858 32.500 -0.063 0.000 1.226 645 K HN 0.036 nan 8.250 nan 0.000 0.485 646 V N 1.393 121.292 119.914 -0.024 0.000 2.465 646 V HA 0.145 3.531 4.120 -1.222 0.000 0.279 646 V C 0.864 177.040 176.094 0.137 0.000 1.045 646 V CA -0.564 61.761 62.300 0.043 0.000 0.938 646 V CB 1.611 33.427 31.823 -0.012 0.000 0.986 646 V HN 0.264 nan 8.190 nan 0.000 0.467 647 T N 6.743 121.331 114.554 0.058 0.000 2.866 647 T HA 0.306 3.922 4.350 -1.222 0.000 0.293 647 T C -0.229 174.525 174.700 0.090 0.000 1.005 647 T CA 0.900 62.961 62.100 -0.065 0.000 1.162 647 T CB -0.087 68.590 68.868 -0.318 0.000 0.968 647 T HN 0.571 nan 8.240 nan 0.000 0.530 648 I N 2.506 123.074 120.570 -0.003 0.000 2.918 648 I HA 0.625 4.061 4.170 -1.222 0.000 0.301 648 I C -1.479 174.653 176.117 0.024 0.000 1.312 648 I CA -1.018 60.308 61.300 0.044 0.000 1.007 648 I CB 2.036 39.978 38.000 -0.096 0.000 1.281 648 I HN 0.432 nan 8.210 nan 0.000 0.440 649 V N 5.935 125.925 119.914 0.126 0.000 2.656 649 V HA 0.462 3.849 4.120 -1.222 0.000 0.307 649 V C -0.998 175.140 176.094 0.073 0.000 1.051 649 V CA -0.450 61.922 62.300 0.121 0.000 0.893 649 V CB 2.022 33.999 31.823 0.258 0.000 0.999 649 V HN 0.811 nan 8.190 nan 0.000 0.426 650 D N 5.298 125.714 120.400 0.027 0.000 2.329 650 D HA 0.090 3.997 4.640 -1.222 0.000 0.246 650 D C 0.996 177.259 176.300 -0.062 0.000 1.111 650 D CA -0.148 53.834 54.000 -0.029 0.000 0.941 650 D CB 0.793 41.549 40.800 -0.074 0.000 1.169 650 D HN 0.827 nan 8.370 nan 0.000 0.441 651 H N 0.351 119.379 119.070 -0.070 0.000 2.457 651 H HA -0.139 3.684 4.556 -1.223 0.000 0.294 651 H C 1.188 176.432 175.328 -0.140 0.000 1.064 651 H CA 1.049 57.017 56.048 -0.134 0.000 1.330 651 H CB -0.518 29.112 29.762 -0.220 0.000 1.395 651 H HN 0.519 nan 8.280 nan 0.000 0.541 652 H N 0.722 119.590 119.070 -0.337 0.000 2.357 652 H HA -0.082 3.740 4.556 -1.222 0.000 0.301 652 H C 2.478 177.795 175.328 -0.018 0.000 1.082 652 H CA 1.479 57.453 56.048 -0.122 0.000 1.342 652 H CB -0.067 29.593 29.762 -0.170 0.000 1.389 652 H HN 0.412 nan 8.280 nan 0.000 0.511 653 S N 0.497 116.254 115.700 0.095 0.000 2.371 653 S HA -0.057 3.679 4.470 -1.222 0.000 0.224 653 S C 2.449 177.122 174.600 0.121 0.000 1.029 653 S CA 0.971 59.228 58.200 0.095 0.000 0.978 653 S CB -0.264 62.978 63.200 0.070 0.000 0.833 653 S HN 0.446 nan 8.310 nan 0.000 0.466 654 A N 1.030 123.922 122.820 0.121 0.000 1.908 654 A HA -0.115 3.471 4.320 -1.222 0.000 0.218 654 A C 2.499 180.191 177.584 0.181 0.000 1.181 654 A CA 2.603 54.733 52.037 0.155 0.000 0.627 654 A CB -1.685 17.395 19.000 0.133 0.000 0.818 654 A HN 0.799 nan 8.150 nan 0.000 0.445 655 T N -2.708 111.941 114.554 0.158 0.000 2.851 655 T HA -0.073 3.543 4.350 -1.222 0.000 0.262 655 T C 1.774 176.611 174.700 0.228 0.000 1.043 655 T CA 1.259 63.479 62.100 0.199 0.000 1.140 655 T CB -0.357 68.593 68.868 0.138 0.000 0.872 655 T HN 0.559 nan 8.240 nan 0.000 0.446 656 E N 1.099 121.405 120.200 0.176 0.000 2.097 656 E HA -0.166 3.451 4.350 -1.222 0.000 0.196 656 E C 2.315 179.001 176.600 0.143 0.000 1.000 656 E CA 1.435 57.924 56.400 0.148 0.000 0.804 656 E CB -0.227 29.543 29.700 0.117 0.000 0.740 656 E HN 0.536 nan 8.360 nan 0.000 0.454 657 S N -0.019 115.776 115.700 0.159 0.000 2.368 657 S HA -0.121 3.616 4.470 -1.222 0.000 0.224 657 S C 1.456 176.163 174.600 0.178 0.000 1.029 657 S CA 0.867 59.157 58.200 0.150 0.000 0.988 657 S CB -0.374 62.921 63.200 0.158 0.000 0.838 657 S HN 0.383 nan 8.310 nan 0.000 0.462 658 F N 2.118 122.137 119.950 0.115 0.000 2.269 658 F HA -0.036 3.757 4.527 -1.223 0.000 0.301 658 F C 1.703 177.601 175.800 0.164 0.000 1.082 658 F CA 0.843 58.932 58.000 0.147 0.000 1.360 658 F CB -0.128 38.943 39.000 0.119 0.000 1.041 658 F HN 0.117 nan 8.300 nan 0.000 0.512 659 I N 0.232 120.842 120.570 0.067 0.000 2.286 659 I HA -0.233 3.203 4.170 -1.222 0.000 0.245 659 I C 2.413 178.493 176.117 -0.061 0.000 1.104 659 I CA 1.112 62.407 61.300 -0.009 0.000 1.397 659 I CB -1.122 36.939 38.000 0.101 0.000 1.072 659 I HN 0.158 nan 8.210 nan 0.000 0.417 660 K N 0.203 120.602 120.400 -0.002 0.000 2.044 660 K HA -0.293 3.293 4.320 -1.222 0.000 0.210 660 K C 2.276 178.867 176.600 -0.015 0.000 1.049 660 K CA 2.001 58.291 56.287 0.006 0.000 0.927 660 K CB -0.290 32.236 32.500 0.042 0.000 0.713 660 K HN 0.295 nan 8.250 nan 0.000 0.443 661 H N 0.291 119.269 119.070 -0.153 0.000 2.353 661 H HA -0.074 3.749 4.556 -1.222 0.000 0.300 661 H C 2.075 177.257 175.328 -0.244 0.000 1.090 661 H CA 2.165 58.099 56.048 -0.189 0.000 1.327 661 H CB -0.079 29.549 29.762 -0.223 0.000 1.383 661 H HN 0.130 nan 8.280 nan 0.000 0.508 662 M N 0.062 119.363 119.600 -0.498 0.000 2.086 662 M HA -0.158 3.588 4.480 -1.222 0.000 0.261 662 M C 1.979 178.241 176.300 -0.063 0.000 1.067 662 M CA 2.078 57.159 55.300 -0.366 0.000 1.116 662 M CB -0.002 32.409 32.600 -0.316 0.000 1.348 662 M HN 0.438 nan 8.290 nan 0.000 0.407 663 E N -0.085 120.070 120.200 -0.075 0.000 2.160 663 E HA -0.208 3.408 4.350 -1.222 0.000 0.195 663 E C 1.657 178.253 176.600 -0.006 0.000 0.991 663 E CA 1.095 57.485 56.400 -0.018 0.000 0.810 663 E CB -0.257 29.422 29.700 -0.036 0.000 0.742 663 E HN 0.532 nan 8.360 nan 0.000 0.466 664 N N 0.892 119.557 118.700 -0.059 0.000 2.084 664 N HA -0.144 3.862 4.740 -1.222 0.000 0.190 664 N C 1.682 177.137 175.510 -0.091 0.000 1.030 664 N CA 0.956 53.975 53.050 -0.052 0.000 0.849 664 N CB -0.117 38.360 38.487 -0.017 0.000 1.012 664 N HN 0.173 nan 8.380 nan 0.000 0.423 665 E N 0.085 120.154 120.200 -0.220 0.000 2.106 665 E HA -0.132 3.485 4.350 -1.222 0.000 0.192 665 E C 1.922 178.377 176.600 -0.243 0.000 0.984 665 E CA 0.654 56.881 56.400 -0.287 0.000 0.806 665 E CB -0.402 29.002 29.700 -0.493 0.000 0.750 665 E HN 0.496 nan 8.360 nan 0.000 0.458 666 Y N 1.544 121.751 120.300 -0.155 0.000 2.145 666 Y HA -0.201 3.615 4.550 -1.222 0.000 0.286 666 Y C 2.643 178.494 175.900 -0.083 0.000 1.145 666 Y CA 2.087 60.126 58.100 -0.101 0.000 1.148 666 Y CB -0.150 38.260 38.460 -0.084 0.000 0.981 666 Y HN 0.093 nan 8.280 nan 0.000 0.507 667 R N -1.617 118.920 120.500 0.060 0.000 2.193 667 R HA -0.003 3.604 4.340 -1.222 0.000 0.213 667 R C 1.439 177.728 176.300 -0.018 0.000 1.055 667 R CA 1.536 57.647 56.100 0.018 0.000 0.995 667 R CB -0.935 29.375 30.300 0.018 0.000 0.893 667 R HN 0.275 nan 8.270 nan 0.000 0.459 668 C N -0.623 118.653 119.300 -0.040 0.000 3.019 668 C HA 0.393 4.120 4.460 -1.222 0.000 0.295 668 C C 2.089 177.040 174.990 -0.064 0.000 1.256 668 C CA -0.347 58.649 59.018 -0.038 0.000 1.706 668 C CB -0.189 27.543 27.740 -0.012 0.000 2.153 668 C HN 0.523 nan 8.230 nan 0.000 0.618 669 R N -0.289 120.141 120.500 -0.116 0.000 2.507 669 R HA 0.261 3.867 4.340 -1.222 0.000 0.230 669 R C 1.362 177.559 176.300 -0.172 0.000 0.897 669 R CA 0.955 56.971 56.100 -0.141 0.000 1.006 669 R CB 0.603 30.790 30.300 -0.189 0.000 1.341 669 R HN 0.396 nan 8.270 nan 0.000 0.604 670 G N 0.013 108.693 108.800 -0.200 0.000 2.141 670 G HA2 -0.120 3.107 3.960 -1.222 0.000 0.231 670 G HA3 -0.120 3.107 3.960 -1.222 0.000 0.231 670 G C 0.129 174.789 174.900 -0.399 0.000 0.984 670 G CA -0.016 44.950 45.100 -0.223 0.000 0.660 670 G HN 0.790 nan 8.290 nan 0.000 0.525 671 G N -2.289 106.095 108.800 -0.695 0.000 2.359 671 G HA2 0.533 3.760 3.960 -1.222 0.000 0.293 671 G HA3 0.533 3.760 3.960 -1.222 0.000 0.293 671 G C -0.885 173.554 174.900 -0.769 0.000 1.300 671 G CA 0.456 44.837 45.100 -1.199 0.000 0.888 671 G HN 1.917 nan 8.290 nan 0.000 0.541 672 C N 1.968 120.945 119.300 -0.539 0.000 2.928 672 C HA 0.674 4.400 4.460 -1.222 0.000 0.396 672 C C -2.601 172.273 174.990 -0.194 0.000 1.052 672 C CA -0.975 57.869 59.018 -0.291 0.000 1.251 672 C CB 1.067 28.662 27.740 -0.241 0.000 1.684 672 C HN 0.728 nan 8.230 nan 0.000 0.501 673 P HA 0.464 nan 4.420 nan 0.000 0.271 673 P C -0.756 176.440 177.300 -0.174 0.000 1.216 673 P CA 0.422 63.138 63.100 -0.640 0.000 0.771 673 P CB 1.258 32.401 31.700 -0.930 0.000 0.864 674 A N 2.210 125.000 122.820 -0.051 0.000 2.488 674 A HA 0.416 4.002 4.320 -1.222 0.000 0.295 674 A C -1.260 176.389 177.584 0.107 0.000 1.045 674 A CA -0.517 51.583 52.037 0.105 0.000 0.703 674 A CB 1.193 20.377 19.000 0.306 0.000 1.271 674 A HN 0.450 nan 8.150 nan 0.000 0.400 675 D N 2.136 122.591 120.400 0.091 0.000 2.473 675 D HA 0.160 4.066 4.640 -1.222 0.000 0.226 675 D C 0.774 177.230 176.300 0.260 0.000 1.089 675 D CA -0.522 53.571 54.000 0.154 0.000 0.883 675 D CB 0.360 41.199 40.800 0.065 0.000 1.029 675 D HN 0.607 nan 8.370 nan 0.000 0.517 676 W N 4.019 125.370 121.300 0.084 0.000 2.321 676 W HA -0.252 3.674 4.660 -1.222 0.000 0.306 676 W C 1.582 178.147 176.519 0.077 0.000 1.217 676 W CA 1.145 58.526 57.345 0.059 0.000 1.257 676 W CB 0.062 29.535 29.460 0.021 0.000 1.145 676 W HN 0.290 nan 8.180 nan 0.000 0.509 677 V N -0.182 120.082 119.914 0.582 0.000 2.453 677 V HA -0.324 3.063 4.120 -1.222 0.000 0.252 677 V C 1.536 177.719 176.094 0.149 0.000 1.068 677 V CA 2.180 64.747 62.300 0.444 0.000 1.070 677 V CB -0.930 31.161 31.823 0.447 0.000 0.664 677 V HN 0.326 nan 8.190 nan 0.000 0.461 678 W N -1.492 119.812 121.300 0.007 0.000 2.630 678 W HA 0.228 4.154 4.660 -1.224 0.000 0.271 678 W C 2.165 178.597 176.519 -0.145 0.000 1.244 678 W CA -0.101 57.215 57.345 -0.049 0.000 1.353 678 W CB -0.230 29.225 29.460 -0.009 0.000 1.080 678 W HN 0.086 nan 8.180 nan 0.000 0.594 679 I N -0.060 120.491 120.570 -0.031 0.000 2.286 679 I HA -0.086 3.351 4.170 -1.222 0.000 0.245 679 I C 0.739 176.677 176.117 -0.298 0.000 1.104 679 I CA 0.756 61.919 61.300 -0.228 0.000 1.397 679 I CB -1.628 36.162 38.000 -0.349 0.000 1.072 679 I HN -0.400 nan 8.210 nan 0.000 0.417 680 V N 4.274 123.913 119.914 -0.458 0.000 2.529 680 V HA 0.043 3.430 4.120 -1.222 0.000 0.292 680 V C -1.871 174.042 176.094 -0.301 0.000 1.028 680 V CA -0.833 61.173 62.300 -0.490 0.000 1.074 680 V CB -0.030 31.244 31.823 -0.916 0.000 0.958 680 V HN 0.143 nan 8.190 nan 0.000 0.481 681 P HA 0.227 nan 4.420 nan 0.000 0.274 681 P C -2.107 175.053 177.300 -0.233 0.000 1.237 681 P CA -1.501 61.471 63.100 -0.213 0.000 0.793 681 P CB 0.114 31.684 31.700 -0.216 0.000 0.977 682 P HA 0.106 nan 4.420 nan 0.000 0.257 682 P C -0.178 177.002 177.300 -0.201 0.000 1.325 682 P CA 0.708 63.688 63.100 -0.201 0.000 0.850 682 P CB 0.019 31.604 31.700 -0.191 0.000 1.324 683 M N -4.030 115.405 119.600 -0.274 0.000 2.550 683 M HA 0.559 4.306 4.480 -1.222 0.000 0.292 683 M C -0.276 175.849 176.300 -0.293 0.000 1.221 683 M CA -0.530 54.611 55.300 -0.266 0.000 0.873 683 M CB 2.021 34.454 32.600 -0.277 0.000 1.727 683 M HN -0.349 nan 8.290 nan 0.000 0.459 684 S N 0.987 116.578 115.700 -0.182 0.000 3.533 684 S HA -0.185 3.552 4.470 -1.222 0.000 0.347 684 S C 1.140 175.656 174.600 -0.140 0.000 1.101 684 S CA 0.890 59.019 58.200 -0.120 0.000 1.009 684 S CB -1.972 61.213 63.200 -0.026 0.000 0.916 684 S HN 1.242 nan 8.310 nan 0.000 0.496 685 G N 2.260 110.952 108.800 -0.179 0.000 2.732 685 G HA2 -0.387 2.839 3.960 -1.222 0.000 0.222 685 G HA3 -0.387 2.839 3.960 -1.222 0.000 0.222 685 G C 1.470 176.191 174.900 -0.298 0.000 1.203 685 G CA 1.813 46.813 45.100 -0.166 0.000 0.780 685 G HN 1.347 nan 8.290 nan 0.000 0.621 686 S N 0.701 115.963 115.700 -0.730 0.000 2.515 686 S HA 0.047 3.784 4.470 -1.222 0.000 0.231 686 S C 2.211 176.749 174.600 -0.102 0.000 0.987 686 S CA 1.053 58.728 58.200 -0.875 0.000 0.936 686 S CB -0.371 62.172 63.200 -1.095 0.000 0.766 686 S HN 0.788 nan 8.310 nan 0.000 0.528 687 I N 0.659 121.222 120.570 -0.012 0.000 3.578 687 I HA 0.185 3.622 4.170 -1.222 0.000 0.295 687 I C 0.710 176.967 176.117 0.233 0.000 1.280 687 I CA -0.046 61.340 61.300 0.143 0.000 1.347 687 I CB -0.733 37.357 38.000 0.150 0.000 1.051 687 I HN 0.206 nan 8.210 nan 0.000 0.460 688 T N -0.784 113.888 114.554 0.197 0.000 2.882 688 T HA 0.386 4.002 4.350 -1.222 0.000 0.287 688 T C -1.434 173.442 174.700 0.293 0.000 0.992 688 T CA -1.835 60.401 62.100 0.226 0.000 1.076 688 T CB 1.255 70.206 68.868 0.138 0.000 0.961 688 T HN -0.026 nan 8.240 nan 0.000 0.490 689 P HA -0.053 nan 4.420 nan 0.000 0.223 689 P C 1.727 179.232 177.300 0.342 0.000 1.151 689 P CA 0.701 63.999 63.100 0.330 0.000 0.787 689 P CB -0.326 31.508 31.700 0.223 0.000 0.788 690 V N -4.366 115.699 119.914 0.252 0.000 2.809 690 V HA -0.146 3.241 4.120 -1.222 0.000 0.256 690 V C 2.261 178.437 176.094 0.136 0.000 1.080 690 V CA 0.936 63.349 62.300 0.188 0.000 1.102 690 V CB -2.130 29.738 31.823 0.075 0.000 0.705 690 V HN -0.130 nan 8.190 nan 0.000 0.475 691 F N 1.834 121.783 119.950 -0.002 0.000 2.171 691 F HA -0.125 3.669 4.527 -1.223 0.000 0.300 691 F C 2.421 178.332 175.800 0.185 0.000 1.090 691 F CA 2.134 60.120 58.000 -0.023 0.000 1.293 691 F CB -0.215 38.664 39.000 -0.202 0.000 1.013 691 F HN 0.293 nan 8.300 nan 0.000 0.486 692 H N -1.172 118.172 119.070 0.456 0.000 2.526 692 H HA 0.111 3.934 4.556 -1.222 0.000 0.274 692 H C 0.228 175.783 175.328 0.378 0.000 0.999 692 H CA 0.107 56.396 56.048 0.400 0.000 1.157 692 H CB -0.050 29.948 29.762 0.392 0.000 1.407 692 H HN 0.224 nan 8.280 nan 0.000 0.568 693 Q N 2.092 122.155 119.800 0.439 0.000 2.340 693 Q HA 0.146 3.752 4.340 -1.222 0.000 0.259 693 Q C -0.628 175.592 176.000 0.366 0.000 0.964 693 Q CA -0.421 55.596 55.803 0.356 0.000 0.900 693 Q CB 0.695 29.617 28.738 0.308 0.000 1.228 693 Q HN 0.243 nan 8.270 nan 0.000 0.449 694 E N 3.628 123.998 120.200 0.283 0.000 2.384 694 E HA 0.191 3.808 4.350 -1.222 0.000 0.266 694 E C -0.527 176.200 176.600 0.211 0.000 1.012 694 E CA 0.408 56.934 56.400 0.211 0.000 0.901 694 E CB 0.720 30.529 29.700 0.180 0.000 0.967 694 E HN 0.587 nan 8.360 nan 0.000 0.435 695 M N 2.515 122.250 119.600 0.226 0.000 2.518 695 M HA 0.374 4.121 4.480 -1.222 0.000 0.300 695 M C -0.975 175.444 176.300 0.200 0.000 1.175 695 M CA -0.669 54.780 55.300 0.250 0.000 0.890 695 M CB 1.762 34.556 32.600 0.324 0.000 1.710 695 M HN 0.233 nan 8.290 nan 0.000 0.453 696 L N 1.931 123.293 121.223 0.231 0.000 2.282 696 L HA 0.463 4.070 4.340 -1.222 0.000 0.288 696 L C -0.252 176.742 176.870 0.206 0.000 1.033 696 L CA -0.297 54.687 54.840 0.240 0.000 0.807 696 L CB 1.159 43.410 42.059 0.321 0.000 1.209 696 L HN 0.698 nan 8.230 nan 0.000 0.423 697 N N 3.252 122.060 118.700 0.180 0.000 2.425 697 N HA 0.467 4.473 4.740 -1.222 0.000 0.268 697 N C -1.583 174.035 175.510 0.181 0.000 0.991 697 N CA -0.426 52.674 53.050 0.083 0.000 0.931 697 N CB 0.995 39.526 38.487 0.073 0.000 1.130 697 N HN 0.481 nan 8.380 nan 0.000 0.493 698 Y N 0.370 120.691 120.300 0.034 0.000 2.655 698 Y HA 0.525 4.342 4.550 -1.222 0.000 0.336 698 Y C -1.180 174.724 175.900 0.006 0.000 1.154 698 Y CA -1.352 56.763 58.100 0.026 0.000 1.055 698 Y CB 0.955 39.444 38.460 0.049 0.000 1.295 698 Y HN 0.132 nan 8.280 nan 0.000 0.465 699 R N 2.163 122.765 120.500 0.170 0.000 2.288 699 R HA 0.610 4.216 4.340 -1.222 0.000 0.326 699 R C -1.430 174.924 176.300 0.089 0.000 0.959 699 R CA -0.589 55.546 56.100 0.059 0.000 0.834 699 R CB 1.469 31.788 30.300 0.032 0.000 1.157 699 R HN 0.700 nan 8.270 nan 0.000 0.470 700 L N 0.669 121.916 121.223 0.040 0.000 2.313 700 L HA 0.567 4.174 4.340 -1.222 0.000 0.268 700 L C 0.425 177.299 176.870 0.006 0.000 1.010 700 L CA -0.763 54.106 54.840 0.049 0.000 0.814 700 L CB 2.217 44.305 42.059 0.049 0.000 1.304 700 L HN 0.403 nan 8.230 nan 0.000 0.441 701 T N 0.817 115.385 114.554 0.025 0.000 2.887 701 T HA 0.556 4.173 4.350 -1.222 0.000 0.288 701 T C -2.624 172.114 174.700 0.064 0.000 1.021 701 T CA -1.661 60.446 62.100 0.012 0.000 1.000 701 T CB 1.922 70.799 68.868 0.014 0.000 1.034 701 T HN 0.226 nan 8.240 nan 0.000 0.467 702 P HA 0.320 nan 4.420 nan 0.000 0.270 702 P C -1.199 176.003 177.300 -0.162 0.000 1.223 702 P CA -0.278 62.770 63.100 -0.086 0.000 0.785 702 P CB 0.511 32.134 31.700 -0.129 0.000 0.923 703 S N -0.153 115.402 115.700 -0.242 0.000 2.607 703 S HA 0.695 4.431 4.470 -1.222 0.000 0.273 703 S C -1.176 173.181 174.600 -0.406 0.000 1.148 703 S CA -0.805 57.237 58.200 -0.263 0.000 0.833 703 S CB 0.741 63.861 63.200 -0.134 0.000 1.130 703 S HN 0.146 nan 8.310 nan 0.000 0.470 704 F N 1.161 121.026 119.950 -0.141 0.000 2.399 704 F HA 0.651 4.444 4.527 -1.224 0.000 0.334 704 F C 0.895 176.575 175.800 -0.199 0.000 1.097 704 F CA -0.322 57.588 58.000 -0.150 0.000 1.076 704 F CB 1.361 40.242 39.000 -0.197 0.000 1.162 704 F HN 0.516 nan 8.300 nan 0.000 0.495 705 E N 1.440 121.646 120.200 0.010 0.000 2.393 705 E HA 0.272 3.889 4.350 -1.222 0.000 0.273 705 E C -1.342 175.181 176.600 -0.128 0.000 0.918 705 E CA -0.877 55.436 56.400 -0.145 0.000 0.773 705 E CB 2.044 31.708 29.700 -0.060 0.000 1.275 705 E HN 0.480 nan 8.360 nan 0.000 0.451 706 Y N 0.783 121.095 120.300 0.020 0.000 2.281 706 Y HA 0.203 4.019 4.550 -1.224 0.000 0.337 706 Y C 1.037 176.927 175.900 -0.016 0.000 1.304 706 Y CA -0.215 57.885 58.100 -0.000 0.000 1.465 706 Y CB 0.823 39.270 38.460 -0.022 0.000 1.350 706 Y HN 0.325 nan 8.280 nan 0.000 0.575 707 Q N -0.404 119.480 119.800 0.141 0.000 2.435 707 Q HA 0.509 4.116 4.340 -1.222 0.000 0.282 707 Q C -3.178 172.780 176.000 -0.069 0.000 1.020 707 Q CA -2.392 53.424 55.803 0.022 0.000 0.820 707 Q CB 1.515 30.257 28.738 0.007 0.000 1.436 707 Q HN 0.269 nan 8.270 nan 0.000 0.395 708 P HA 0.058 nan 4.420 nan 0.000 0.266 708 P C -0.906 176.184 177.300 -0.350 0.000 1.195 708 P CA 0.119 63.100 63.100 -0.199 0.000 0.768 708 P CB 0.338 31.933 31.700 -0.175 0.000 0.838 709 D N 3.787 123.869 120.400 -0.529 0.000 2.493 709 D HA -0.014 3.892 4.640 -1.222 0.000 0.240 709 D C -1.303 174.378 176.300 -1.033 0.000 1.142 709 D CA -0.939 52.461 54.000 -1.000 0.000 0.872 709 D CB 0.342 40.164 40.800 -1.630 0.000 1.173 709 D HN 0.218 nan 8.370 nan 0.000 0.467 710 P HA -0.095 nan 4.420 nan 0.000 0.220 710 P C 1.243 178.050 177.300 -0.822 0.000 1.148 710 P CA 0.899 63.439 63.100 -0.932 0.000 0.803 710 P CB -0.050 30.784 31.700 -1.443 0.000 0.782 711 W N -0.182 120.700 121.300 -0.697 0.000 2.467 711 W HA 0.085 4.008 4.660 -1.228 0.000 0.275 711 W C 1.415 177.915 176.519 -0.032 0.000 1.239 711 W CA 0.455 57.609 57.345 -0.319 0.000 1.266 711 W CB -2.190 27.249 29.460 -0.035 0.000 1.112 711 W HN -0.181 nan 8.180 nan 0.000 0.576 712 N N 0.367 119.000 118.700 -0.112 0.000 2.309 712 N HA -0.084 3.922 4.740 -1.222 0.000 0.182 712 N C 1.285 176.781 175.510 -0.024 0.000 1.018 712 N CA 1.950 54.999 53.050 -0.002 0.000 0.876 712 N CB -0.365 38.058 38.487 -0.107 0.000 0.972 712 N HN 0.283 nan 8.380 nan 0.000 0.434 713 T N -0.996 113.490 114.554 -0.113 0.000 3.056 713 T HA -0.022 3.595 4.350 -1.222 0.000 0.241 713 T C 0.408 175.068 174.700 -0.067 0.000 1.006 713 T CA -0.080 61.960 62.100 -0.101 0.000 1.115 713 T CB 0.104 68.875 68.868 -0.161 0.000 0.939 713 T HN 0.334 nan 8.240 nan 0.000 0.462 714 H N 1.588 120.542 119.070 -0.193 0.000 2.790 714 H HA 0.400 4.225 4.556 -1.218 0.000 0.358 714 H C -0.743 174.455 175.328 -0.217 0.000 1.103 714 H CA -0.157 55.770 56.048 -0.202 0.000 1.426 714 H CB 0.510 30.139 29.762 -0.221 0.000 1.424 714 H HN -0.081 nan 8.280 nan 0.000 0.599 715 V N 5.486 124.838 119.914 -0.938 0.000 2.427 715 V HA 0.135 3.521 4.120 -1.222 0.000 0.286 715 V C -0.143 175.488 176.094 -0.771 0.000 1.034 715 V CA -0.812 61.127 62.300 -0.602 0.000 0.893 715 V CB 0.422 32.082 31.823 -0.272 0.000 0.982 715 V HN 0.761 nan 8.190 nan 0.000 0.452 716 W N 0.000 121.230 121.300 -0.116 0.000 2.388 716 W HA 0.000 3.920 4.660 -1.233 0.000 0.303 716 W CA 0.000 57.392 57.345 0.079 0.000 1.226 716 W CB 0.000 29.540 29.460 0.133 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535