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 1w7p_1_D DATA FIRST_RESID 396 DATA SEQUENCE LDREKFLNKE LFLDEIAREI YEFTLSEFKD LNSDTNYMII TLVDLYAMYN DATA SEQUENCE KSMRIGTGLI SPMEMREACE RFEHLGLNEL KLVKVNKRIL CVTSEKFDVV DATA SEQUENCE KEKLVDLIGD NPGSDLLRLT QILSSNNSKS NWTLGILMEV LQNCVDEGDL DATA SEQUENCE LIDKQLSGIY YYKNSYWPSH I 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 396 L HA 0.000 nan 4.340 nan 0.000 0.249 396 L C 0.000 176.971 176.870 0.168 0.000 1.165 396 L CA 0.000 54.899 54.840 0.098 0.000 0.813 396 L CB 0.000 42.107 42.059 0.081 0.000 0.961 397 D N 0.372 120.871 120.400 0.165 0.000 2.474 397 D HA 0.239 4.879 4.640 0.000 0.000 0.234 397 D C -0.102 176.282 176.300 0.139 0.000 1.323 397 D CA -0.477 53.678 54.000 0.259 0.000 0.915 397 D CB 0.803 41.756 40.800 0.255 0.000 1.487 397 D HN 0.362 nan 8.370 nan 0.000 0.524 398 R N 1.878 122.451 120.500 0.121 0.000 1.933 398 R HA 0.227 4.567 4.340 0.000 0.000 0.167 398 R C 0.770 177.032 176.300 -0.064 0.000 1.823 398 R CA -0.001 56.117 56.100 0.030 0.000 1.418 398 R CB 0.096 30.410 30.300 0.024 0.000 1.174 398 R HN 0.257 nan 8.270 nan 0.000 0.476 399 E N 1.384 121.574 120.200 -0.017 0.000 2.693 399 E HA 0.228 4.578 4.350 0.000 0.000 0.214 399 E C 0.575 177.176 176.600 0.003 0.000 0.990 399 E CA -0.180 56.184 56.400 -0.059 0.000 1.047 399 E CB 0.639 30.312 29.700 -0.044 0.000 1.039 399 E HN 0.219 nan 8.360 nan 0.000 0.475 400 K N 0.378 120.835 120.400 0.095 0.000 2.418 400 K HA 0.109 4.429 4.320 0.000 0.000 0.195 400 K C -0.312 176.265 176.600 -0.040 0.000 1.035 400 K CA 0.381 56.689 56.287 0.034 0.000 1.003 400 K CB 0.103 32.617 32.500 0.022 0.000 0.793 400 K HN 0.020 nan 8.250 nan 0.000 0.494 401 F N 1.007 120.869 119.950 -0.145 0.000 2.411 401 F HA 0.099 4.626 4.527 0.000 0.000 0.355 401 F C 1.024 176.750 175.800 -0.124 0.000 1.117 401 F CA -0.759 57.169 58.000 -0.120 0.000 1.139 401 F CB 0.962 39.867 39.000 -0.159 0.000 1.120 401 F HN -0.238 nan 8.300 nan 0.000 0.493 402 L N 1.737 122.982 121.223 0.036 0.000 2.200 402 L HA 0.019 4.359 4.340 0.000 0.000 0.200 402 L C 1.031 177.934 176.870 0.054 0.000 1.072 402 L CA 0.678 55.529 54.840 0.018 0.000 0.787 402 L CB -1.050 41.004 42.059 -0.009 0.000 0.957 402 L HN 0.535 nan 8.230 nan 0.000 0.459 403 N N 1.246 119.997 118.700 0.085 0.000 2.416 403 N HA -0.096 4.644 4.740 0.000 0.000 0.271 403 N C 1.289 176.900 175.510 0.168 0.000 1.245 403 N CA -0.063 53.053 53.050 0.110 0.000 0.940 403 N CB 0.668 39.222 38.487 0.112 0.000 1.175 403 N HN 0.188 nan 8.380 nan 0.000 0.483 404 K N 3.763 124.244 120.400 0.134 0.000 2.015 404 K HA -0.300 4.021 4.320 0.000 0.000 0.216 404 K C 1.480 178.211 176.600 0.219 0.000 1.052 404 K CA 1.914 58.308 56.287 0.179 0.000 0.937 404 K CB -0.061 32.512 32.500 0.121 0.000 0.719 404 K HN 0.597 nan 8.250 nan 0.000 0.446 405 E N 0.467 120.754 120.200 0.145 0.000 2.049 405 E HA -0.207 4.143 4.350 0.000 0.000 0.198 405 E C 1.971 178.662 176.600 0.152 0.000 1.007 405 E CA 1.642 58.113 56.400 0.117 0.000 0.809 405 E CB -0.237 29.511 29.700 0.080 0.000 0.749 405 E HN 0.389 nan 8.360 nan 0.000 0.450 406 L N 0.265 121.605 121.223 0.195 0.000 2.079 406 L HA -0.179 4.161 4.340 0.000 0.000 0.210 406 L C 2.122 179.173 176.870 0.301 0.000 1.081 406 L CA 1.469 56.448 54.840 0.232 0.000 0.752 406 L CB -0.555 41.656 42.059 0.254 0.000 0.896 406 L HN 0.258 nan 8.230 nan 0.000 0.433 407 F N 1.177 121.217 119.950 0.150 0.000 2.015 407 F HA -0.313 4.214 4.527 0.000 0.000 0.297 407 F C 2.368 178.132 175.800 -0.060 0.000 1.141 407 F CA 2.130 60.101 58.000 -0.048 0.000 1.192 407 F CB -0.939 38.036 39.000 -0.042 0.000 0.957 407 F HN 0.014 nan 8.300 nan 0.000 0.491 408 L N -0.154 121.006 121.223 -0.105 0.000 1.990 408 L HA -0.288 4.052 4.340 0.000 0.000 0.213 408 L C 2.290 179.090 176.870 -0.117 0.000 1.072 408 L CA 1.875 56.572 54.840 -0.238 0.000 0.755 408 L CB -1.287 40.712 42.059 -0.100 0.000 0.889 408 L HN 0.121 nan 8.230 nan 0.000 0.432 409 D N -0.049 120.349 120.400 -0.002 0.000 2.170 409 D HA -0.211 4.429 4.640 0.000 0.000 0.193 409 D C 2.227 178.545 176.300 0.029 0.000 1.004 409 D CA 1.355 55.381 54.000 0.044 0.000 0.860 409 D CB -0.057 40.798 40.800 0.091 0.000 0.931 409 D HN 0.360 nan 8.370 nan 0.000 0.448 410 E N -0.345 119.859 120.200 0.008 0.000 2.190 410 E HA -0.002 4.349 4.350 0.000 0.000 0.191 410 E C 2.389 178.955 176.600 -0.057 0.000 0.978 410 E CA -0.070 56.336 56.400 0.009 0.000 0.839 410 E CB 0.191 29.930 29.700 0.066 0.000 0.787 410 E HN 0.359 nan 8.360 nan 0.000 0.473 411 I N 1.314 121.763 120.570 -0.202 0.000 2.286 411 I HA -0.241 3.929 4.170 0.000 0.000 0.248 411 I C 2.408 178.494 176.117 -0.051 0.000 1.115 411 I CA 1.007 62.189 61.300 -0.196 0.000 1.392 411 I CB -0.895 36.851 38.000 -0.423 0.000 1.065 411 I HN -0.040 nan 8.210 nan 0.000 0.418 412 A N 0.905 123.718 122.820 -0.011 0.000 1.858 412 A HA -0.222 4.098 4.320 0.000 0.000 0.216 412 A C 2.430 180.122 177.584 0.180 0.000 1.190 412 A CA 1.503 53.631 52.037 0.152 0.000 0.617 412 A CB -0.702 18.414 19.000 0.194 0.000 0.827 412 A HN 0.249 nan 8.150 nan 0.000 0.443 413 R N -0.575 119.983 120.500 0.097 0.000 2.153 413 R HA -0.228 4.112 4.340 0.000 0.000 0.252 413 R C 2.237 178.606 176.300 0.115 0.000 1.158 413 R CA 1.943 58.086 56.100 0.071 0.000 0.975 413 R CB -0.257 30.073 30.300 0.050 0.000 0.871 413 R HN 0.814 nan 8.270 nan 0.000 0.450 414 E N 0.119 120.386 120.200 0.113 0.000 2.072 414 E HA -0.157 4.193 4.350 0.000 0.000 0.190 414 E C 1.755 178.475 176.600 0.200 0.000 0.982 414 E CA 1.095 57.597 56.400 0.170 0.000 0.803 414 E CB 0.045 29.876 29.700 0.219 0.000 0.755 414 E HN 0.301 nan 8.360 nan 0.000 0.453 415 I N 0.026 120.621 120.570 0.043 0.000 2.162 415 I HA -0.242 3.928 4.170 0.000 0.000 0.238 415 I C 2.268 178.448 176.117 0.105 0.000 1.076 415 I CA 1.077 62.330 61.300 -0.078 0.000 1.353 415 I CB -0.479 37.342 38.000 -0.299 0.000 1.063 415 I HN 0.201 nan 8.210 nan 0.000 0.408 416 Y N 1.934 122.171 120.300 -0.105 0.000 2.173 416 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 416 Y C 2.457 178.271 175.900 -0.144 0.000 1.192 416 Y CA 1.844 59.744 58.100 -0.334 0.000 1.176 416 Y CB -0.067 38.037 38.460 -0.592 0.000 0.969 416 Y HN 0.182 nan 8.280 nan 0.000 0.519 417 E N -1.011 119.232 120.200 0.072 0.000 2.170 417 E HA -0.135 4.215 4.350 0.000 0.000 0.191 417 E C 1.990 178.617 176.600 0.046 0.000 0.981 417 E CA 0.660 57.075 56.400 0.025 0.000 0.830 417 E CB -0.645 29.119 29.700 0.108 0.000 0.775 417 E HN 0.534 nan 8.360 nan 0.000 0.470 418 F N 2.511 122.470 119.950 0.015 0.000 2.075 418 F HA -0.254 4.273 4.527 0.000 0.000 0.297 418 F C 2.527 178.338 175.800 0.017 0.000 1.113 418 F CA 2.349 60.386 58.000 0.062 0.000 1.218 418 F CB -0.848 38.270 39.000 0.197 0.000 0.984 418 F HN 0.040 nan 8.300 nan 0.000 0.472 419 T N -0.604 113.849 114.554 -0.169 0.000 2.674 419 T HA -0.234 4.116 4.350 0.000 0.000 0.265 419 T C 2.267 176.848 174.700 -0.199 0.000 1.039 419 T CA 1.770 63.722 62.100 -0.246 0.000 1.150 419 T CB -1.230 67.604 68.868 -0.055 0.000 0.864 419 T HN 0.388 nan 8.240 nan 0.000 0.427 420 L N 1.703 122.764 121.223 -0.270 0.000 2.129 420 L HA -0.148 4.192 4.340 0.000 0.000 0.212 420 L C 3.234 179.844 176.870 -0.432 0.000 1.087 420 L CA 1.580 56.184 54.840 -0.393 0.000 0.757 420 L CB -0.655 41.099 42.059 -0.508 0.000 0.896 420 L HN 0.545 nan 8.230 nan 0.000 0.434 421 S N -0.176 115.340 115.700 -0.306 0.000 2.356 421 S HA -0.260 4.210 4.470 0.000 0.000 0.223 421 S C 1.802 176.247 174.600 -0.259 0.000 1.032 421 S CA 1.503 59.552 58.200 -0.253 0.000 1.005 421 S CB -0.220 62.887 63.200 -0.156 0.000 0.867 421 S HN 0.394 nan 8.310 nan 0.000 0.449 422 E N 0.158 120.165 120.200 -0.322 0.000 2.510 422 E HA 0.026 4.376 4.350 0.000 0.000 0.202 422 E C 0.923 177.523 176.600 -0.000 0.000 1.072 422 E CA 1.029 57.293 56.400 -0.227 0.000 0.883 422 E CB -0.227 29.238 29.700 -0.392 0.000 0.818 422 E HN 0.869 nan 8.360 nan 0.000 0.548 423 F N -2.534 117.307 119.950 -0.182 0.000 1.868 423 F HA 0.389 4.916 4.527 0.000 0.000 0.245 423 F C -0.018 175.712 175.800 -0.116 0.000 1.114 423 F CA -0.777 57.143 58.000 -0.134 0.000 1.261 423 F CB -0.031 38.892 39.000 -0.129 0.000 1.620 423 F HN -0.418 nan 8.300 nan 0.000 0.567 424 K N 2.888 122.607 120.400 -1.134 0.000 2.404 424 K HA -0.138 4.182 4.320 0.000 0.000 0.271 424 K C -0.033 176.385 176.600 -0.302 0.000 1.130 424 K CA 1.028 56.847 56.287 -0.779 0.000 1.181 424 K CB 0.362 32.333 32.500 -0.882 0.000 0.840 424 K HN 0.460 nan 8.250 nan 0.000 0.483 425 D N 3.273 123.591 120.400 -0.135 0.000 2.249 425 D HA -0.037 4.604 4.640 0.000 0.000 0.205 425 D C 0.580 176.827 176.300 -0.088 0.000 0.962 425 D CA 0.462 54.410 54.000 -0.088 0.000 0.860 425 D CB 0.142 40.916 40.800 -0.042 0.000 0.955 425 D HN 0.591 nan 8.370 nan 0.000 0.505 426 L N -0.415 120.752 121.223 -0.093 0.000 4.179 426 L HA -0.281 4.059 4.340 0.000 0.000 0.418 426 L C 0.875 177.717 176.870 -0.046 0.000 1.168 426 L CA 0.247 55.044 54.840 -0.072 0.000 0.972 426 L CB -1.822 40.187 42.059 -0.082 0.000 2.005 426 L HN 0.274 nan 8.230 nan 0.000 0.935 427 N N -0.291 118.386 118.700 -0.038 0.000 2.368 427 N HA 0.062 4.802 4.740 0.000 0.000 0.178 427 N C 0.755 176.251 175.510 -0.022 0.000 1.076 427 N CA 1.017 54.051 53.050 -0.028 0.000 0.889 427 N CB 0.735 39.207 38.487 -0.025 0.000 1.040 427 N HN 0.609 nan 8.380 nan 0.000 0.463 428 S N -0.960 114.726 115.700 -0.023 0.000 2.570 428 S HA 0.312 4.782 4.470 0.000 0.000 0.286 428 S C -0.668 173.928 174.600 -0.007 0.000 1.099 428 S CA -0.732 57.457 58.200 -0.017 0.000 0.913 428 S CB 2.675 65.860 63.200 -0.025 0.000 1.085 428 S HN -0.101 nan 8.310 nan 0.000 0.480 429 D N 1.229 121.630 120.400 0.001 0.000 2.738 429 D HA 0.258 4.898 4.640 0.000 0.000 0.246 429 D C 0.228 176.537 176.300 0.016 0.000 1.270 429 D CA 0.026 54.038 54.000 0.020 0.000 0.833 429 D CB 0.144 40.958 40.800 0.024 0.000 1.040 429 D HN 0.689 nan 8.370 nan 0.000 0.487 430 T N -0.998 113.549 114.554 -0.012 0.000 3.069 430 T HA 0.037 4.387 4.350 0.000 0.000 0.252 430 T C 0.619 175.232 174.700 -0.146 0.000 1.053 430 T CA -0.533 61.543 62.100 -0.039 0.000 0.964 430 T CB 0.014 68.858 68.868 -0.039 0.000 1.005 430 T HN 0.232 nan 8.240 nan 0.000 0.532 431 N N 2.270 120.898 118.700 -0.121 0.000 2.499 431 N HA 0.388 5.128 4.740 0.000 0.000 0.281 431 N C -0.719 174.667 175.510 -0.207 0.000 1.098 431 N CA -0.786 52.125 53.050 -0.231 0.000 0.979 431 N CB 0.388 38.870 38.487 -0.009 0.000 1.121 431 N HN 0.319 nan 8.380 nan 0.000 0.466 432 Y N -1.318 118.859 120.300 -0.205 0.000 2.698 432 Y HA 0.821 5.371 4.550 0.000 0.000 0.332 432 Y C -0.900 174.475 175.900 -0.876 0.000 1.119 432 Y CA -2.111 55.700 58.100 -0.483 0.000 1.109 432 Y CB 1.085 39.356 38.460 -0.315 0.000 1.308 432 Y HN 0.521 nan 8.280 nan 0.000 0.499 433 M N 2.380 121.617 119.600 -0.605 0.000 2.206 433 M HA 0.588 5.068 4.480 0.000 0.000 0.272 433 M C -2.516 173.504 176.300 -0.467 0.000 1.012 433 M CA -0.534 54.393 55.300 -0.621 0.000 0.986 433 M CB 1.388 33.486 32.600 -0.837 0.000 1.740 433 M HN 0.567 nan 8.290 nan 0.000 0.472 434 I N 6.089 126.326 120.570 -0.554 0.000 2.378 434 I HA 0.542 4.712 4.170 0.000 0.000 0.291 434 I C -0.765 175.178 176.117 -0.289 0.000 0.992 434 I CA -0.563 60.485 61.300 -0.420 0.000 1.154 434 I CB 1.332 39.000 38.000 -0.554 0.000 1.315 434 I HN 0.591 nan 8.210 nan 0.000 0.448 435 I N 4.911 125.395 120.570 -0.144 0.000 2.499 435 I HA 0.160 4.330 4.170 0.000 0.000 0.288 435 I C 0.480 176.587 176.117 -0.017 0.000 1.048 435 I CA -0.499 60.764 61.300 -0.062 0.000 1.062 435 I CB 2.230 40.219 38.000 -0.019 0.000 1.238 435 I HN 0.598 nan 8.210 nan 0.000 0.426 436 T N 3.128 117.685 114.554 0.005 0.000 2.905 436 T HA 0.038 4.388 4.350 0.000 0.000 0.299 436 T C 1.265 175.981 174.700 0.028 0.000 1.024 436 T CA -0.362 61.748 62.100 0.017 0.000 1.151 436 T CB 0.924 69.813 68.868 0.034 0.000 0.987 436 T HN 0.478 nan 8.240 nan 0.000 0.535 437 L N 4.132 125.362 121.223 0.012 0.000 2.081 437 L HA -0.095 4.246 4.340 0.000 0.000 0.212 437 L C 2.507 179.415 176.870 0.064 0.000 1.080 437 L CA 1.589 56.443 54.840 0.023 0.000 0.754 437 L CB -0.701 41.344 42.059 -0.023 0.000 0.893 437 L HN 0.763 nan 8.230 nan 0.000 0.433 438 V N -0.758 119.188 119.914 0.052 0.000 2.295 438 V HA -0.284 3.836 4.120 0.000 0.000 0.246 438 V C 2.203 178.388 176.094 0.152 0.000 1.049 438 V CA 1.979 64.336 62.300 0.094 0.000 1.024 438 V CB -0.927 30.935 31.823 0.064 0.000 0.648 438 V HN 0.441 nan 8.190 nan 0.000 0.447 439 D N -0.089 120.378 120.400 0.112 0.000 2.218 439 D HA -0.130 4.510 4.640 0.000 0.000 0.204 439 D C 1.975 178.365 176.300 0.150 0.000 0.976 439 D CA 1.056 55.127 54.000 0.117 0.000 0.853 439 D CB 0.046 40.898 40.800 0.087 0.000 0.939 439 D HN 0.349 nan 8.370 nan 0.000 0.481 440 L N -0.023 121.300 121.223 0.167 0.000 2.023 440 L HA -0.128 4.212 4.340 0.000 0.000 0.205 440 L C 2.216 179.255 176.870 0.282 0.000 1.073 440 L CA 1.455 56.424 54.840 0.215 0.000 0.745 440 L CB -1.144 41.021 42.059 0.177 0.000 0.900 440 L HN 0.021 nan 8.230 nan 0.000 0.435 441 Y N 0.071 120.445 120.300 0.124 0.000 2.315 441 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 441 Y C 2.251 178.217 175.900 0.110 0.000 1.154 441 Y CA 1.608 59.787 58.100 0.131 0.000 1.229 441 Y CB -0.147 38.360 38.460 0.078 0.000 0.980 441 Y HN 0.300 nan 8.280 nan 0.000 0.540 442 A N 0.798 123.699 122.820 0.136 0.000 1.873 442 A HA -0.199 4.121 4.320 0.000 0.000 0.215 442 A C 2.208 179.781 177.584 -0.017 0.000 1.186 442 A CA 2.136 54.184 52.037 0.017 0.000 0.616 442 A CB -0.730 18.317 19.000 0.078 0.000 0.823 442 A HN 0.686 nan 8.150 nan 0.000 0.442 443 M N -3.360 116.290 119.600 0.083 0.000 2.429 443 M HA 0.152 4.632 4.480 0.000 0.000 0.265 443 M C 2.244 178.523 176.300 -0.035 0.000 1.120 443 M CA 1.368 56.724 55.300 0.093 0.000 1.173 443 M CB -0.733 32.015 32.600 0.247 0.000 1.343 443 M HN 0.231 nan 8.290 nan 0.000 0.464 444 Y N 2.264 122.481 120.300 -0.138 0.000 2.030 444 Y HA -0.331 4.219 4.550 0.000 0.000 0.272 444 Y C 1.867 177.512 175.900 -0.426 0.000 1.185 444 Y CA 2.252 60.054 58.100 -0.497 0.000 1.120 444 Y CB -1.002 37.354 38.460 -0.174 0.000 0.955 444 Y HN 0.391 nan 8.280 nan 0.000 0.495 445 N N -0.368 118.070 118.700 -0.436 0.000 2.025 445 N HA -0.242 4.498 4.740 0.000 0.000 0.194 445 N C 1.875 177.148 175.510 -0.395 0.000 1.044 445 N CA 1.721 54.466 53.050 -0.508 0.000 0.851 445 N CB -0.337 37.873 38.487 -0.461 0.000 1.036 445 N HN 0.168 nan 8.380 nan 0.000 0.422 446 K N 0.600 120.834 120.400 -0.277 0.000 2.074 446 K HA -0.146 4.175 4.320 0.000 0.000 0.209 446 K C 2.042 178.529 176.600 -0.189 0.000 1.048 446 K CA 1.919 58.096 56.287 -0.184 0.000 0.926 446 K CB -0.259 32.178 32.500 -0.106 0.000 0.713 446 K HN 0.312 nan 8.250 nan 0.000 0.444 447 S N -1.315 114.237 115.700 -0.246 0.000 2.412 447 S HA 0.017 4.487 4.470 0.000 0.000 0.223 447 S C 1.921 176.360 174.600 -0.268 0.000 1.048 447 S CA 0.497 58.575 58.200 -0.203 0.000 0.954 447 S CB -0.120 63.005 63.200 -0.125 0.000 0.840 447 S HN 0.087 nan 8.310 nan 0.000 0.503 448 M N 1.478 120.794 119.600 -0.474 0.000 2.191 448 M HA 0.252 4.732 4.480 0.000 0.000 0.262 448 M C 1.921 178.015 176.300 -0.343 0.000 1.083 448 M CA 1.124 56.171 55.300 -0.421 0.000 1.154 448 M CB -0.959 31.268 32.600 -0.621 0.000 1.344 448 M HN 0.301 nan 8.290 nan 0.000 0.431 449 R N 0.136 120.368 120.500 -0.448 0.000 2.359 449 R HA 0.228 4.568 4.340 0.000 0.000 0.231 449 R C -0.115 176.065 176.300 -0.200 0.000 0.913 449 R CA -0.204 55.706 56.100 -0.315 0.000 1.075 449 R CB -0.170 29.894 30.300 -0.394 0.000 1.087 449 R HN 0.179 nan 8.270 nan 0.000 0.515 450 I N 0.957 121.417 120.570 -0.183 0.000 2.421 450 I HA 0.134 4.304 4.170 0.000 0.000 0.291 450 I C 1.079 177.145 176.117 -0.084 0.000 1.089 450 I CA 0.879 62.105 61.300 -0.123 0.000 1.354 450 I CB 0.607 38.539 38.000 -0.112 0.000 1.413 450 I HN 0.514 nan 8.210 nan 0.000 0.513 451 G N 4.015 112.778 108.800 -0.062 0.000 2.268 451 G HA2 -0.329 3.631 3.960 0.000 0.000 0.240 451 G HA3 -0.329 3.631 3.960 0.000 0.000 0.240 451 G C 0.973 175.855 174.900 -0.030 0.000 1.010 451 G CA 0.435 45.511 45.100 -0.039 0.000 0.618 451 G HN 0.538 nan 8.290 nan 0.000 0.516 452 T N 0.917 115.445 114.554 -0.042 0.000 3.113 452 T HA 0.462 4.812 4.350 0.000 0.000 0.256 452 T C 1.292 175.990 174.700 -0.004 0.000 1.131 452 T CA 1.527 63.614 62.100 -0.022 0.000 1.074 452 T CB 0.145 68.988 68.868 -0.042 0.000 0.944 452 T HN 2.197 nan 8.240 nan 0.000 0.516 453 G N 0.868 109.660 108.800 -0.013 0.000 3.055 453 G HA2 0.072 4.032 3.960 0.000 0.000 0.685 453 G HA3 0.072 4.032 3.960 0.000 0.000 0.685 453 G C -1.093 173.805 174.900 -0.003 0.000 1.212 453 G CA -1.090 44.016 45.100 0.010 0.000 0.822 453 G HN 0.289 nan 8.290 nan 0.000 0.610 454 L N 1.532 122.758 121.223 0.005 0.000 2.400 454 L HA 0.885 5.225 4.340 0.000 0.000 0.264 454 L C 0.609 177.513 176.870 0.057 0.000 1.061 454 L CA -1.072 53.761 54.840 -0.013 0.000 0.799 454 L CB 1.329 43.375 42.059 -0.020 0.000 1.240 454 L HN 0.596 nan 8.230 nan 0.000 0.461 455 I N 0.312 120.924 120.570 0.071 0.000 2.509 455 I HA 0.301 4.471 4.170 0.000 0.000 0.293 455 I C -0.457 175.824 176.117 0.273 0.000 1.020 455 I CA -0.614 60.796 61.300 0.182 0.000 1.088 455 I CB 2.081 40.222 38.000 0.235 0.000 1.267 455 I HN 0.505 nan 8.210 nan 0.000 0.430 456 S N 6.601 122.425 115.700 0.207 0.000 2.548 456 S HA 0.175 4.645 4.470 0.000 0.000 0.277 456 S C -1.839 172.816 174.600 0.092 0.000 1.315 456 S CA -1.090 57.203 58.200 0.155 0.000 1.050 456 S CB 0.833 64.085 63.200 0.087 0.000 0.918 456 S HN 0.454 nan 8.310 nan 0.000 0.497 457 P HA -0.115 nan 4.420 nan 0.000 0.216 457 P C 1.161 178.333 177.300 -0.213 0.000 1.153 457 P CA 1.180 64.015 63.100 -0.442 0.000 0.848 457 P CB -0.107 31.279 31.700 -0.522 0.000 0.787 458 M N 0.281 119.813 119.600 -0.114 0.000 2.108 458 M HA -0.221 4.259 4.480 0.000 0.000 0.257 458 M C 2.067 178.330 176.300 -0.061 0.000 1.071 458 M CA 2.068 57.322 55.300 -0.077 0.000 1.093 458 M CB -1.359 31.218 32.600 -0.038 0.000 1.345 458 M HN 0.104 nan 8.290 nan 0.000 0.403 459 E N -0.711 119.474 120.200 -0.025 0.000 2.216 459 E HA -0.124 4.226 4.350 0.000 0.000 0.192 459 E C 2.064 178.635 176.600 -0.049 0.000 0.988 459 E CA 0.769 57.156 56.400 -0.023 0.000 0.834 459 E CB -0.379 29.333 29.700 0.021 0.000 0.772 459 E HN 0.451 nan 8.360 nan 0.000 0.479 460 M N 1.340 120.920 119.600 -0.034 0.000 2.117 460 M HA -0.101 4.379 4.480 0.000 0.000 0.262 460 M C 2.443 178.675 176.300 -0.113 0.000 1.065 460 M CA 1.509 56.788 55.300 -0.035 0.000 1.114 460 M CB -0.496 32.117 32.600 0.021 0.000 1.361 460 M HN 0.088 nan 8.290 nan 0.000 0.408 461 R N 0.161 120.577 120.500 -0.139 0.000 2.070 461 R HA -0.135 4.205 4.340 0.000 0.000 0.233 461 R C 2.055 178.264 176.300 -0.152 0.000 1.137 461 R CA 1.537 57.549 56.100 -0.147 0.000 0.945 461 R CB -0.261 29.959 30.300 -0.135 0.000 0.845 461 R HN 0.257 nan 8.270 nan 0.000 0.430 462 E N 0.057 120.182 120.200 -0.124 0.000 2.153 462 E HA -0.173 4.177 4.350 0.000 0.000 0.194 462 E C 1.730 178.239 176.600 -0.152 0.000 0.988 462 E CA 1.199 57.526 56.400 -0.121 0.000 0.811 462 E CB -0.078 29.571 29.700 -0.084 0.000 0.746 462 E HN 0.486 nan 8.360 nan 0.000 0.466 463 A N 0.657 123.381 122.820 -0.161 0.000 1.835 463 A HA -0.202 4.118 4.320 0.000 0.000 0.215 463 A C 2.619 180.019 177.584 -0.307 0.000 1.199 463 A CA 1.557 53.488 52.037 -0.176 0.000 0.615 463 A CB -1.079 17.831 19.000 -0.151 0.000 0.838 463 A HN 0.401 nan 8.150 nan 0.000 0.444 464 C N -0.792 118.251 119.300 -0.428 0.000 2.410 464 C HA -0.058 4.402 4.460 0.000 0.000 0.281 464 C C 2.527 176.998 174.990 -0.864 0.000 1.318 464 C CA 1.328 59.787 59.018 -0.932 0.000 1.776 464 C CB -1.381 26.012 27.740 -0.580 0.000 1.942 464 C HN 0.751 nan 8.230 nan 0.000 0.508 465 E N 0.749 120.691 120.200 -0.430 0.000 2.409 465 E HA -0.125 4.225 4.350 0.000 0.000 0.198 465 E C 2.129 178.597 176.600 -0.219 0.000 1.024 465 E CA 0.696 56.928 56.400 -0.279 0.000 0.861 465 E CB 0.021 29.612 29.700 -0.182 0.000 0.788 465 E HN 0.743 nan 8.360 nan 0.000 0.521 466 R N -0.976 119.385 120.500 -0.230 0.000 2.543 466 R HA 0.141 4.481 4.340 0.000 0.000 0.323 466 R C 1.014 177.379 176.300 0.108 0.000 1.002 466 R CA -0.241 55.827 56.100 -0.052 0.000 1.106 466 R CB -0.548 29.726 30.300 -0.043 0.000 1.280 466 R HN 0.135 nan 8.270 nan 0.000 0.549 467 F N 2.347 122.297 119.950 -0.001 0.000 2.087 467 F HA -0.250 4.277 4.527 0.000 0.000 0.299 467 F C 1.700 177.476 175.800 -0.041 0.000 1.100 467 F CA 1.426 59.400 58.000 -0.043 0.000 1.226 467 F CB 0.042 39.041 39.000 -0.003 0.000 0.983 467 F HN 0.179 nan 8.300 nan 0.000 0.479 468 E N -0.879 119.450 120.200 0.215 0.000 2.160 468 E HA -0.270 4.080 4.350 0.000 0.000 0.195 468 E C 1.706 178.370 176.600 0.108 0.000 0.991 468 E CA 1.448 57.925 56.400 0.129 0.000 0.810 468 E CB -0.314 29.448 29.700 0.104 0.000 0.742 468 E HN 0.447 nan 8.360 nan 0.000 0.466 469 H N -0.181 118.904 119.070 0.025 0.000 2.436 469 H HA 0.088 4.644 4.556 0.000 0.000 0.294 469 H C 1.243 176.571 175.328 -0.001 0.000 1.048 469 H CA 0.979 57.032 56.048 0.008 0.000 1.353 469 H CB 0.194 29.958 29.762 0.004 0.000 1.414 469 H HN 0.071 nan 8.280 nan 0.000 0.536 470 L N -0.676 120.544 121.223 -0.005 0.000 2.611 470 L HA 0.285 4.625 4.340 0.000 0.000 0.229 470 L C 1.177 177.970 176.870 -0.129 0.000 1.137 470 L CA 0.314 55.100 54.840 -0.089 0.000 0.901 470 L CB 0.070 42.123 42.059 -0.009 0.000 1.098 470 L HN 0.524 nan 8.230 nan 0.000 0.456 471 G N 1.499 110.231 108.800 -0.112 0.000 2.246 471 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 471 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 471 G C 0.039 174.817 174.900 -0.204 0.000 1.055 471 G CA -0.148 44.880 45.100 -0.120 0.000 0.851 471 G HN 0.324 nan 8.290 nan 0.000 0.500 472 L N 0.148 121.176 121.223 -0.325 0.000 2.353 472 L HA 0.341 4.681 4.340 0.000 0.000 0.269 472 L C 0.920 177.613 176.870 -0.296 0.000 1.085 472 L CA -0.906 53.468 54.840 -0.776 0.000 0.938 472 L CB 0.363 41.438 42.059 -1.640 0.000 1.312 472 L HN 0.052 nan 8.230 nan 0.000 0.429 473 N N 0.853 119.526 118.700 -0.045 0.000 2.405 473 N HA -0.077 4.663 4.740 0.000 0.000 0.175 473 N C 1.342 176.947 175.510 0.159 0.000 1.051 473 N CA 0.446 53.538 53.050 0.070 0.000 0.899 473 N CB 0.461 38.973 38.487 0.042 0.000 1.000 473 N HN 0.468 nan 8.380 nan 0.000 0.451 474 E N 0.084 120.433 120.200 0.249 0.000 2.265 474 E HA 0.045 4.395 4.350 0.000 0.000 0.196 474 E C -0.417 176.285 176.600 0.171 0.000 0.996 474 E CA 0.603 57.114 56.400 0.186 0.000 0.832 474 E CB 0.179 29.956 29.700 0.129 0.000 0.756 474 E HN 0.105 nan 8.360 nan 0.000 0.491 475 L N 0.037 121.413 121.223 0.255 0.000 2.410 475 L HA 0.386 4.726 4.340 0.000 0.000 0.270 475 L C -0.807 176.267 176.870 0.341 0.000 0.983 475 L CA -0.331 54.634 54.840 0.208 0.000 0.822 475 L CB 2.009 44.113 42.059 0.075 0.000 1.285 475 L HN -0.291 nan 8.230 nan 0.000 0.409 476 K N 2.435 122.992 120.400 0.262 0.000 2.318 476 K HA 0.707 5.027 4.320 0.000 0.000 0.249 476 K C -1.597 175.100 176.600 0.163 0.000 0.942 476 K CA -0.880 55.550 56.287 0.238 0.000 0.808 476 K CB 2.213 34.795 32.500 0.136 0.000 1.189 476 K HN 0.483 nan 8.250 nan 0.000 0.428 477 L N 4.156 125.425 121.223 0.076 0.000 2.307 477 L HA 0.587 4.927 4.340 0.000 0.000 0.284 477 L C -1.351 175.498 176.870 -0.033 0.000 1.023 477 L CA -0.394 54.437 54.840 -0.015 0.000 0.810 477 L CB 1.543 43.526 42.059 -0.125 0.000 1.231 477 L HN 0.401 nan 8.230 nan 0.000 0.423 478 V N 1.572 121.459 119.914 -0.044 0.000 3.087 478 V HA 0.563 4.683 4.120 0.000 0.000 0.306 478 V C -0.863 175.173 176.094 -0.097 0.000 1.187 478 V CA -1.079 61.183 62.300 -0.062 0.000 0.999 478 V CB 1.645 33.437 31.823 -0.052 0.000 1.049 478 V HN 0.746 nan 8.190 nan 0.000 0.431 479 K N 0.936 121.274 120.400 -0.103 0.000 2.213 479 K HA 0.720 5.040 4.320 0.000 0.000 0.270 479 K C -0.022 176.481 176.600 -0.162 0.000 1.002 479 K CA -0.471 55.741 56.287 -0.124 0.000 0.868 479 K CB 1.967 34.410 32.500 -0.094 0.000 1.093 479 K HN 0.669 nan 8.250 nan 0.000 0.454 480 V N 1.747 121.515 119.914 -0.242 0.000 3.048 480 V HA 0.142 4.262 4.120 0.000 0.000 0.241 480 V C 0.705 176.650 176.094 -0.248 0.000 1.129 480 V CA 0.136 62.227 62.300 -0.348 0.000 1.128 480 V CB -0.131 31.212 31.823 -0.799 0.000 0.849 480 V HN 0.646 nan 8.190 nan 0.000 0.475 481 N N -0.402 118.180 118.700 -0.197 0.000 3.294 481 N HA 0.374 5.114 4.740 0.000 0.000 0.355 481 N C 0.847 176.306 175.510 -0.084 0.000 1.497 481 N CA -0.606 52.378 53.050 -0.111 0.000 0.707 481 N CB 1.486 39.924 38.487 -0.083 0.000 1.732 481 N HN -0.117 nan 8.380 nan 0.000 0.640 482 K N 0.568 120.935 120.400 -0.056 0.000 2.071 482 K HA -0.182 4.138 4.320 0.000 0.000 0.217 482 K C 1.649 178.216 176.600 -0.055 0.000 1.054 482 K CA 1.868 58.127 56.287 -0.046 0.000 0.937 482 K CB 0.066 32.547 32.500 -0.031 0.000 0.719 482 K HN 0.282 nan 8.250 nan 0.000 0.454 483 R N -0.201 120.265 120.500 -0.056 0.000 2.195 483 R HA 0.202 4.542 4.340 0.000 0.000 0.197 483 R C 0.179 176.442 176.300 -0.062 0.000 0.990 483 R CA -0.079 55.992 56.100 -0.047 0.000 1.048 483 R CB 0.496 30.780 30.300 -0.026 0.000 0.997 483 R HN 0.088 nan 8.270 nan 0.000 0.502 484 I N 2.983 123.496 120.570 -0.094 0.000 2.505 484 I HA 0.061 4.231 4.170 0.000 0.000 0.287 484 I C -0.430 175.618 176.117 -0.116 0.000 1.104 484 I CA 0.119 61.354 61.300 -0.108 0.000 1.387 484 I CB 0.628 38.511 38.000 -0.194 0.000 1.404 484 I HN 0.083 nan 8.210 nan 0.000 0.528 485 L N 9.272 130.448 121.223 -0.078 0.000 2.319 485 L HA 0.614 4.954 4.340 0.000 0.000 0.281 485 L C -0.363 176.472 176.870 -0.059 0.000 1.005 485 L CA -0.043 54.750 54.840 -0.078 0.000 0.828 485 L CB 0.994 43.011 42.059 -0.069 0.000 1.227 485 L HN 0.943 nan 8.230 nan 0.000 0.415 486 C N 2.100 121.363 119.300 -0.062 0.000 3.318 486 C HA 0.810 5.270 4.460 0.000 0.000 0.322 486 C C -0.841 174.136 174.990 -0.023 0.000 1.398 486 C CA -0.910 58.087 59.018 -0.035 0.000 1.339 486 C CB 1.268 28.993 27.740 -0.026 0.000 1.668 486 C HN 0.492 nan 8.230 nan 0.000 0.462 487 V N 2.156 122.068 119.914 -0.003 0.000 2.495 487 V HA 0.855 4.975 4.120 0.000 0.000 0.298 487 V C 0.475 176.567 176.094 -0.003 0.000 1.031 487 V CA 0.363 62.683 62.300 0.032 0.000 0.871 487 V CB 1.584 33.456 31.823 0.080 0.000 0.988 487 V HN 1.289 nan 8.190 nan 0.000 0.432 488 T N -0.071 114.489 114.554 0.009 0.000 2.883 488 T HA 0.410 4.760 4.350 0.000 0.000 0.296 488 T C 0.689 175.375 174.700 -0.024 0.000 1.117 488 T CA 0.085 62.153 62.100 -0.054 0.000 1.006 488 T CB 1.918 70.758 68.868 -0.046 0.000 1.191 488 T HN 0.588 nan 8.240 nan 0.000 0.508 489 S N -0.579 115.069 115.700 -0.085 0.000 2.503 489 S HA 0.321 4.791 4.470 0.000 0.000 0.217 489 S C 0.265 174.878 174.600 0.021 0.000 0.999 489 S CA -0.150 58.040 58.200 -0.018 0.000 0.914 489 S CB -0.312 62.849 63.200 -0.063 0.000 0.782 489 S HN 0.774 nan 8.310 nan 0.000 0.520 490 E N 0.425 120.622 120.200 -0.004 0.000 2.445 490 E HA 0.614 4.964 4.350 0.000 0.000 0.273 490 E C -1.077 175.539 176.600 0.026 0.000 0.961 490 E CA -0.941 55.470 56.400 0.019 0.000 0.807 490 E CB 0.963 30.672 29.700 0.015 0.000 1.362 490 E HN -0.102 nan 8.360 nan 0.000 0.453 491 K N 0.414 120.838 120.400 0.041 0.000 2.494 491 K HA 0.011 4.331 4.320 0.000 0.000 0.273 491 K C 0.271 176.924 176.600 0.089 0.000 0.970 491 K CA 0.507 56.835 56.287 0.069 0.000 0.963 491 K CB 0.080 32.616 32.500 0.059 0.000 0.913 491 K HN 0.497 nan 8.250 nan 0.000 0.502 492 F N 1.579 121.512 119.950 -0.028 0.000 2.084 492 F HA -0.218 4.309 4.527 0.000 0.000 0.296 492 F C 1.359 177.148 175.800 -0.018 0.000 1.111 492 F CA 1.723 59.702 58.000 -0.035 0.000 1.224 492 F CB 0.081 39.068 39.000 -0.022 0.000 0.991 492 F HN 0.715 nan 8.300 nan 0.000 0.471 493 D N -0.125 120.340 120.400 0.108 0.000 2.172 493 D HA -0.220 4.420 4.640 0.000 0.000 0.196 493 D C 2.245 178.506 176.300 -0.064 0.000 0.999 493 D CA 1.682 55.691 54.000 0.014 0.000 0.856 493 D CB -0.462 40.377 40.800 0.064 0.000 0.934 493 D HN 0.163 nan 8.370 nan 0.000 0.453 494 V N 0.004 119.894 119.914 -0.041 0.000 2.548 494 V HA -0.129 3.991 4.120 0.000 0.000 0.249 494 V C 2.243 178.288 176.094 -0.082 0.000 1.055 494 V CA 1.120 63.400 62.300 -0.033 0.000 1.065 494 V CB -0.070 31.754 31.823 0.002 0.000 0.681 494 V HN 0.174 nan 8.190 nan 0.000 0.462 495 V N -0.634 119.170 119.914 -0.184 0.000 2.788 495 V HA -0.097 4.023 4.120 0.000 0.000 0.251 495 V C 2.330 178.270 176.094 -0.257 0.000 1.068 495 V CA 1.861 63.997 62.300 -0.273 0.000 1.090 495 V CB -0.131 31.427 31.823 -0.442 0.000 0.710 495 V HN 0.524 nan 8.190 nan 0.000 0.467 496 K N 0.308 120.475 120.400 -0.388 0.000 1.965 496 K HA -0.280 4.040 4.320 0.000 0.000 0.218 496 K C 2.200 178.707 176.600 -0.155 0.000 1.048 496 K CA 2.252 58.336 56.287 -0.339 0.000 0.960 496 K CB -0.556 31.737 32.500 -0.345 0.000 0.732 496 K HN 0.605 nan 8.250 nan 0.000 0.444 497 E N 0.814 120.953 120.200 -0.101 0.000 2.197 497 E HA -0.339 4.011 4.350 0.000 0.000 0.205 497 E C 1.866 178.448 176.600 -0.030 0.000 1.029 497 E CA 2.121 58.494 56.400 -0.045 0.000 0.828 497 E CB -0.072 29.617 29.700 -0.019 0.000 0.737 497 E HN 0.172 nan 8.360 nan 0.000 0.464 498 K N 0.983 121.371 120.400 -0.020 0.000 2.002 498 K HA -0.132 4.188 4.320 0.000 0.000 0.209 498 K C 2.279 178.873 176.600 -0.010 0.000 1.048 498 K CA 1.488 57.797 56.287 0.036 0.000 0.930 498 K CB -0.789 31.789 32.500 0.131 0.000 0.714 498 K HN 0.250 nan 8.250 nan 0.000 0.438 499 L N 0.544 121.720 121.223 -0.078 0.000 1.989 499 L HA -0.212 4.128 4.340 0.000 0.000 0.211 499 L C 2.179 178.954 176.870 -0.159 0.000 1.071 499 L CA 1.782 56.494 54.840 -0.214 0.000 0.749 499 L CB -0.440 41.406 42.059 -0.355 0.000 0.890 499 L HN 0.162 nan 8.230 nan 0.000 0.431 500 V N 0.425 120.272 119.914 -0.111 0.000 2.233 500 V HA -0.395 3.725 4.120 0.000 0.000 0.252 500 V C 2.027 178.096 176.094 -0.041 0.000 1.063 500 V CA 2.490 64.752 62.300 -0.064 0.000 1.032 500 V CB -0.772 31.032 31.823 -0.032 0.000 0.645 500 V HN 0.520 nan 8.190 nan 0.000 0.446 501 D N -0.335 120.047 120.400 -0.029 0.000 2.264 501 D HA -0.094 4.546 4.640 0.000 0.000 0.208 501 D C 1.783 178.071 176.300 -0.019 0.000 0.966 501 D CA 0.798 54.791 54.000 -0.013 0.000 0.864 501 D CB -0.268 40.531 40.800 -0.001 0.000 0.933 501 D HN 0.465 nan 8.370 nan 0.000 0.499 502 L N -0.203 120.994 121.223 -0.042 0.000 2.156 502 L HA 0.039 4.379 4.340 0.000 0.000 0.208 502 L C 1.670 178.506 176.870 -0.057 0.000 1.095 502 L CA 1.366 56.174 54.840 -0.053 0.000 0.770 502 L CB -0.301 41.705 42.059 -0.088 0.000 0.914 502 L HN -0.022 nan 8.230 nan 0.000 0.439 503 I N 0.190 120.721 120.570 -0.064 0.000 2.353 503 I HA -0.101 4.069 4.170 0.000 0.000 0.248 503 I C 2.417 178.537 176.117 0.006 0.000 1.119 503 I CA 1.108 62.383 61.300 -0.041 0.000 1.417 503 I CB -0.979 36.994 38.000 -0.045 0.000 1.078 503 I HN 0.420 nan 8.210 nan 0.000 0.421 504 G N -0.103 108.704 108.800 0.013 0.000 2.564 504 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 504 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 504 G C 1.177 176.088 174.900 0.019 0.000 1.124 504 G CA 0.882 45.998 45.100 0.027 0.000 0.764 504 G HN 0.370 nan 8.290 nan 0.000 0.550 505 D N -0.847 119.556 120.400 0.006 0.000 2.431 505 D HA 0.007 4.647 4.640 0.000 0.000 0.227 505 D C 0.495 176.797 176.300 0.004 0.000 1.030 505 D CA 0.085 54.087 54.000 0.004 0.000 0.897 505 D CB 0.349 41.147 40.800 -0.004 0.000 1.058 505 D HN 0.260 nan 8.370 nan 0.000 0.500 506 N N 1.243 119.939 118.700 -0.006 0.000 2.914 506 N HA 0.187 4.927 4.740 0.000 0.000 0.304 506 N C -2.757 172.743 175.510 -0.017 0.000 1.727 506 N CA -1.271 51.771 53.050 -0.013 0.000 0.986 506 N CB 1.394 39.860 38.487 -0.034 0.000 1.297 506 N HN -0.072 nan 8.380 nan 0.000 0.490 507 P HA 0.283 nan 4.420 nan 0.000 0.276 507 P C 0.827 178.052 177.300 -0.124 0.000 1.244 507 P CA 0.086 63.197 63.100 0.019 0.000 0.801 507 P CB 1.000 32.829 31.700 0.214 0.000 1.006 508 G N -0.273 108.152 108.800 -0.626 0.000 2.184 508 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 508 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 508 G C 0.540 175.276 174.900 -0.274 0.000 0.975 508 G CA 0.388 44.979 45.100 -0.847 0.000 0.642 508 G HN 0.758 nan 8.290 nan 0.000 0.536 509 S N 1.450 117.074 115.700 -0.127 0.000 2.580 509 S HA 0.493 4.963 4.470 0.000 0.000 0.274 509 S C 0.204 174.881 174.600 0.129 0.000 1.329 509 S CA 0.214 58.428 58.200 0.023 0.000 1.036 509 S CB 0.666 63.854 63.200 -0.020 0.000 0.919 509 S HN 0.636 nan 8.310 nan 0.000 0.515 510 D N 3.078 123.569 120.400 0.152 0.000 2.392 510 D HA 0.152 4.792 4.640 0.000 0.000 0.246 510 D C 1.347 177.663 176.300 0.028 0.000 1.013 510 D CA -0.773 53.276 54.000 0.081 0.000 0.993 510 D CB 0.851 41.534 40.800 -0.195 0.000 1.219 510 D HN 0.425 nan 8.370 nan 0.000 0.538 511 L N 0.799 122.037 121.223 0.024 0.000 2.010 511 L HA -0.261 4.079 4.340 0.000 0.000 0.219 511 L C 2.451 179.306 176.870 -0.025 0.000 1.077 511 L CA 2.355 57.181 54.840 -0.023 0.000 0.773 511 L CB -0.983 41.074 42.059 -0.004 0.000 0.892 511 L HN 0.686 nan 8.230 nan 0.000 0.436 512 L N -1.624 119.591 121.223 -0.013 0.000 2.043 512 L HA -0.217 4.123 4.340 0.000 0.000 0.212 512 L C 2.554 179.423 176.870 -0.001 0.000 1.075 512 L CA 2.021 56.859 54.840 -0.003 0.000 0.752 512 L CB -0.878 41.185 42.059 0.006 0.000 0.891 512 L HN 0.194 nan 8.230 nan 0.000 0.432 513 R N 0.063 120.566 120.500 0.005 0.000 2.066 513 R HA 0.034 4.374 4.340 0.000 0.000 0.224 513 R C 2.393 178.678 176.300 -0.025 0.000 1.122 513 R CA 1.576 57.677 56.100 0.002 0.000 0.974 513 R CB -0.610 29.703 30.300 0.021 0.000 0.871 513 R HN 0.538 nan 8.270 nan 0.000 0.435 514 L N 0.821 122.017 121.223 -0.046 0.000 2.189 514 L HA -0.209 4.131 4.340 0.000 0.000 0.214 514 L C 1.989 178.799 176.870 -0.100 0.000 1.097 514 L CA 1.465 56.245 54.840 -0.099 0.000 0.764 514 L CB -0.238 41.729 42.059 -0.154 0.000 0.900 514 L HN 0.271 nan 8.230 nan 0.000 0.436 515 T N -0.668 113.849 114.554 -0.062 0.000 2.564 515 T HA -0.237 4.113 4.350 0.000 0.000 0.259 515 T C 1.661 176.346 174.700 -0.025 0.000 1.087 515 T CA 1.712 63.789 62.100 -0.038 0.000 1.184 515 T CB -0.268 68.593 68.868 -0.012 0.000 0.864 515 T HN 0.459 nan 8.240 nan 0.000 0.403 516 Q N 0.351 120.143 119.800 -0.013 0.000 2.047 516 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 516 Q C 2.354 178.348 176.000 -0.010 0.000 1.005 516 Q CA 1.813 57.613 55.803 -0.004 0.000 0.866 516 Q CB -0.624 28.114 28.738 -0.000 0.000 0.938 516 Q HN 0.387 nan 8.270 nan 0.000 0.414 517 I N 0.564 121.119 120.570 -0.025 0.000 2.179 517 I HA -0.232 3.938 4.170 0.000 0.000 0.242 517 I C 2.104 178.202 176.117 -0.033 0.000 1.088 517 I CA 1.080 62.363 61.300 -0.027 0.000 1.357 517 I CB -0.223 37.755 38.000 -0.037 0.000 1.051 517 I HN 0.285 nan 8.210 nan 0.000 0.409 518 L N -0.853 120.333 121.223 -0.061 0.000 2.013 518 L HA 0.073 4.413 4.340 0.000 0.000 0.204 518 L C 1.193 178.065 176.870 0.002 0.000 1.081 518 L CA 1.170 55.966 54.840 -0.073 0.000 0.751 518 L CB -0.551 41.386 42.059 -0.202 0.000 0.901 518 L HN 0.017 nan 8.230 nan 0.000 0.440 519 S N 0.597 116.310 115.700 0.022 0.000 2.399 519 S HA 0.388 4.858 4.470 0.000 0.000 0.301 519 S C -0.067 174.563 174.600 0.051 0.000 1.093 519 S CA -0.660 57.591 58.200 0.085 0.000 1.077 519 S CB 0.508 63.796 63.200 0.148 0.000 0.980 519 S HN 0.524 nan 8.310 nan 0.000 0.494 520 S N 3.586 119.313 115.700 0.044 0.000 2.694 520 S HA 0.295 4.765 4.470 0.000 0.000 0.278 520 S C 1.251 175.874 174.600 0.039 0.000 1.152 520 S CA -0.922 57.297 58.200 0.033 0.000 1.010 520 S CB 0.334 63.548 63.200 0.022 0.000 1.104 520 S HN 0.676 nan 8.310 nan 0.000 0.547 521 N N 2.008 120.727 118.700 0.031 0.000 2.109 521 N HA -0.040 4.700 4.740 0.000 0.000 0.188 521 N C 0.776 176.303 175.510 0.029 0.000 1.034 521 N CA 1.186 54.255 53.050 0.031 0.000 0.846 521 N CB -0.503 37.999 38.487 0.025 0.000 1.010 521 N HN 0.456 nan 8.380 nan 0.000 0.425 522 N N -0.552 118.162 118.700 0.023 0.000 2.282 522 N HA 0.018 4.758 4.740 0.000 0.000 0.185 522 N C -0.098 175.423 175.510 0.019 0.000 1.099 522 N CA 0.067 53.129 53.050 0.019 0.000 0.878 522 N CB 0.143 38.638 38.487 0.014 0.000 0.993 522 N HN -0.025 nan 8.380 nan 0.000 0.481 523 S N 1.342 117.055 115.700 0.022 0.000 2.437 523 S HA 0.089 4.559 4.470 0.000 0.000 0.304 523 S C 0.358 174.978 174.600 0.033 0.000 1.167 523 S CA -0.353 57.861 58.200 0.022 0.000 1.106 523 S CB -0.057 63.156 63.200 0.022 0.000 1.099 523 S HN -0.087 nan 8.310 nan 0.000 0.524 524 K N 3.754 124.169 120.400 0.026 0.000 2.278 524 K HA 0.213 4.533 4.320 0.000 0.000 0.237 524 K C -0.146 176.472 176.600 0.030 0.000 1.229 524 K CA -0.024 56.283 56.287 0.033 0.000 1.155 524 K CB -0.195 32.320 32.500 0.026 0.000 1.590 524 K HN 0.448 nan 8.250 nan 0.000 0.290 525 S N 1.969 117.709 115.700 0.066 0.000 2.509 525 S HA 0.367 4.838 4.470 0.000 0.000 0.297 525 S C -0.152 174.550 174.600 0.171 0.000 1.118 525 S CA -0.848 57.419 58.200 0.112 0.000 1.074 525 S CB 0.532 63.854 63.200 0.203 0.000 1.038 525 S HN 0.551 nan 8.310 nan 0.000 0.498 526 N N 3.650 122.426 118.700 0.126 0.000 2.546 526 N HA 0.113 4.853 4.740 0.000 0.000 0.286 526 N C -1.463 174.022 175.510 -0.043 0.000 1.259 526 N CA -0.033 53.028 53.050 0.019 0.000 0.939 526 N CB 0.186 38.619 38.487 -0.090 0.000 1.243 526 N HN 0.620 nan 8.380 nan 0.000 0.511 527 W N 1.704 123.034 121.300 0.049 0.000 2.497 527 W HA 0.169 4.829 4.660 0.000 0.000 0.354 527 W C 1.312 177.836 176.519 0.007 0.000 1.111 527 W CA -0.078 57.275 57.345 0.014 0.000 1.510 527 W CB 0.324 29.787 29.460 0.006 0.000 1.466 527 W HN -0.148 nan 8.180 nan 0.000 0.409 528 T N 2.447 117.090 114.554 0.149 0.000 2.802 528 T HA -0.068 4.282 4.350 0.000 0.000 0.305 528 T C 1.150 175.947 174.700 0.163 0.000 1.053 528 T CA -0.322 61.853 62.100 0.127 0.000 1.058 528 T CB 0.629 69.541 68.868 0.074 0.000 0.988 528 T HN 0.428 nan 8.240 nan 0.000 0.539 529 L N 3.844 125.136 121.223 0.115 0.000 1.994 529 L HA 0.167 4.507 4.340 0.000 0.000 0.208 529 L C 2.530 179.461 176.870 0.102 0.000 1.071 529 L CA 2.693 57.592 54.840 0.098 0.000 0.745 529 L CB -1.448 40.650 42.059 0.066 0.000 0.892 529 L HN 0.843 nan 8.230 nan 0.000 0.431 530 G N 0.079 108.932 108.800 0.089 0.000 2.513 530 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 530 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 530 G C 1.610 176.568 174.900 0.097 0.000 1.160 530 G CA 1.033 46.180 45.100 0.079 0.000 0.767 530 G HN 0.428 nan 8.290 nan 0.000 0.571 531 I N 0.688 121.330 120.570 0.120 0.000 2.676 531 I HA 0.112 4.282 4.170 0.000 0.000 0.259 531 I C 2.439 178.710 176.117 0.256 0.000 1.194 531 I CA 0.505 61.895 61.300 0.152 0.000 1.473 531 I CB -0.433 37.617 38.000 0.084 0.000 1.096 531 I HN 0.167 nan 8.210 nan 0.000 0.443 532 L N 0.153 121.532 121.223 0.259 0.000 1.994 532 L HA -0.262 4.078 4.340 0.000 0.000 0.208 532 L C 2.535 179.436 176.870 0.052 0.000 1.071 532 L CA 1.738 56.679 54.840 0.167 0.000 0.745 532 L CB -0.138 41.950 42.059 0.049 0.000 0.892 532 L HN 0.178 nan 8.230 nan 0.000 0.431 533 M N -1.312 118.319 119.600 0.050 0.000 2.229 533 M HA -0.193 4.287 4.480 0.000 0.000 0.264 533 M C 1.912 178.249 176.300 0.062 0.000 1.063 533 M CA 1.387 56.706 55.300 0.033 0.000 1.114 533 M CB -0.446 32.181 32.600 0.045 0.000 1.387 533 M HN 0.090 nan 8.290 nan 0.000 0.420 534 E N 0.790 121.045 120.200 0.092 0.000 2.107 534 E HA -0.088 4.262 4.350 0.000 0.000 0.191 534 E C 1.912 178.601 176.600 0.148 0.000 0.982 534 E CA 0.999 57.461 56.400 0.104 0.000 0.809 534 E CB 0.038 29.799 29.700 0.102 0.000 0.756 534 E HN 0.282 nan 8.360 nan 0.000 0.459 535 V N 0.376 120.402 119.914 0.187 0.000 2.379 535 V HA -0.191 3.929 4.120 0.000 0.000 0.245 535 V C 2.285 178.439 176.094 0.100 0.000 1.044 535 V CA 1.261 63.694 62.300 0.223 0.000 1.036 535 V CB -0.425 31.512 31.823 0.190 0.000 0.664 535 V HN 0.262 nan 8.190 nan 0.000 0.453 536 L N -0.292 120.938 121.223 0.012 0.000 1.944 536 L HA -0.299 4.041 4.340 0.000 0.000 0.218 536 L C 2.712 179.626 176.870 0.073 0.000 1.075 536 L CA 2.287 57.095 54.840 -0.053 0.000 0.767 536 L CB -0.791 41.163 42.059 -0.175 0.000 0.890 536 L HN 0.339 nan 8.230 nan 0.000 0.434 537 Q N 0.355 120.216 119.800 0.103 0.000 2.224 537 Q HA -0.303 4.037 4.340 0.000 0.000 0.213 537 Q C 1.716 177.778 176.000 0.104 0.000 0.998 537 Q CA 2.514 58.384 55.803 0.113 0.000 0.895 537 Q CB -0.390 28.402 28.738 0.089 0.000 0.926 537 Q HN 0.434 nan 8.270 nan 0.000 0.417 538 N N -0.965 117.806 118.700 0.118 0.000 2.022 538 N HA -0.164 4.576 4.740 0.000 0.000 0.194 538 N C 1.823 177.404 175.510 0.118 0.000 1.057 538 N CA 2.346 55.477 53.050 0.135 0.000 0.849 538 N CB -0.630 37.999 38.487 0.236 0.000 1.044 538 N HN 0.622 nan 8.380 nan 0.000 0.424 539 C N -0.983 118.382 119.300 0.110 0.000 2.401 539 C HA 0.018 4.478 4.460 0.000 0.000 0.286 539 C C 2.543 177.588 174.990 0.092 0.000 1.332 539 C CA 0.076 59.144 59.018 0.083 0.000 1.795 539 C CB -1.530 26.237 27.740 0.044 0.000 1.922 539 C HN 0.238 nan 8.230 nan 0.000 0.520 540 V N 2.231 122.210 119.914 0.108 0.000 2.358 540 V HA -0.157 3.963 4.120 0.000 0.000 0.246 540 V C 2.508 178.649 176.094 0.078 0.000 1.047 540 V CA 2.573 64.940 62.300 0.112 0.000 1.035 540 V CB -0.614 31.288 31.823 0.131 0.000 0.658 540 V HN 0.463 nan 8.190 nan 0.000 0.452 541 D N 0.114 120.555 120.400 0.069 0.000 2.084 541 D HA -0.159 4.481 4.640 0.000 0.000 0.196 541 D C 2.059 178.383 176.300 0.041 0.000 0.985 541 D CA 1.155 55.184 54.000 0.047 0.000 0.826 541 D CB -0.349 40.477 40.800 0.044 0.000 0.978 541 D HN 0.450 nan 8.370 nan 0.000 0.456 542 E N -0.415 119.815 120.200 0.051 0.000 2.515 542 E HA 0.118 4.468 4.350 0.000 0.000 0.201 542 E C 1.019 177.640 176.600 0.035 0.000 1.071 542 E CA 0.540 56.965 56.400 0.041 0.000 0.880 542 E CB -0.070 29.663 29.700 0.055 0.000 0.828 542 E HN 0.390 nan 8.360 nan 0.000 0.540 543 G N 1.038 109.866 108.800 0.047 0.000 2.141 543 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 543 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 543 G C 0.548 175.495 174.900 0.077 0.000 0.982 543 G CA 0.391 45.524 45.100 0.054 0.000 0.662 543 G HN 0.258 nan 8.290 nan 0.000 0.527 544 D N -0.766 119.677 120.400 0.073 0.000 2.269 544 D HA 0.173 4.813 4.640 0.000 0.000 0.208 544 D C 0.906 177.262 176.300 0.094 0.000 0.963 544 D CA 0.814 54.857 54.000 0.072 0.000 0.864 544 D CB 0.355 41.186 40.800 0.052 0.000 0.936 544 D HN 0.442 nan 8.370 nan 0.000 0.505 545 L N 0.538 121.832 121.223 0.118 0.000 2.401 545 L HA 0.305 4.645 4.340 0.000 0.000 0.266 545 L C -1.213 175.773 176.870 0.193 0.000 0.991 545 L CA -0.622 54.310 54.840 0.155 0.000 0.818 545 L CB 2.322 44.470 42.059 0.149 0.000 1.321 545 L HN -0.276 nan 8.230 nan 0.000 0.413 546 L N 4.430 125.794 121.223 0.235 0.000 2.352 546 L HA 0.625 4.965 4.340 0.000 0.000 0.269 546 L C -0.247 176.771 176.870 0.246 0.000 1.034 546 L CA -0.557 54.431 54.840 0.247 0.000 0.806 546 L CB 1.793 44.023 42.059 0.286 0.000 1.244 546 L HN 0.586 nan 8.230 nan 0.000 0.447 547 I N -0.619 120.060 120.570 0.181 0.000 3.042 547 I HA 0.516 4.686 4.170 0.000 0.000 0.310 547 I C -1.085 175.112 176.117 0.134 0.000 1.117 547 I CA -0.775 60.574 61.300 0.082 0.000 1.003 547 I CB 2.501 40.473 38.000 -0.047 0.000 1.228 547 I HN 0.325 nan 8.210 nan 0.000 0.443 548 D N 3.169 123.629 120.400 0.100 0.000 2.330 548 D HA 0.130 4.770 4.640 0.000 0.000 0.249 548 D C -0.899 175.468 176.300 0.111 0.000 1.306 548 D CA -0.532 53.558 54.000 0.149 0.000 0.956 548 D CB 0.983 41.960 40.800 0.295 0.000 1.261 548 D HN 0.496 nan 8.370 nan 0.000 0.544 549 K N 3.110 123.538 120.400 0.047 0.000 2.322 549 K HA 0.309 4.629 4.320 0.000 0.000 0.283 549 K C -0.747 175.899 176.600 0.078 0.000 1.042 549 K CA -0.142 56.160 56.287 0.025 0.000 0.958 549 K CB 1.373 33.867 32.500 -0.010 0.000 0.984 549 K HN 0.533 nan 8.250 nan 0.000 0.473 550 Q N 3.603 123.470 119.800 0.112 0.000 2.456 550 Q HA 0.227 4.567 4.340 0.000 0.000 0.283 550 Q C 1.060 177.102 176.000 0.071 0.000 1.084 550 Q CA -0.769 55.095 55.803 0.102 0.000 0.801 550 Q CB 1.786 30.610 28.738 0.143 0.000 1.434 550 Q HN 0.729 nan 8.270 nan 0.000 0.419 551 L N 0.580 121.833 121.223 0.050 0.000 2.030 551 L HA -0.338 4.002 4.340 0.000 0.000 0.222 551 L C 1.896 178.793 176.870 0.046 0.000 1.082 551 L CA 2.027 56.888 54.840 0.035 0.000 0.785 551 L CB -0.480 41.598 42.059 0.032 0.000 0.895 551 L HN 0.733 nan 8.230 nan 0.000 0.439 552 S N -0.854 114.902 115.700 0.094 0.000 2.444 552 S HA -0.032 4.438 4.470 0.000 0.000 0.244 552 S C 0.818 175.467 174.600 0.082 0.000 1.025 552 S CA 0.850 59.129 58.200 0.131 0.000 0.995 552 S CB -0.367 62.971 63.200 0.231 0.000 0.781 552 S HN 0.762 nan 8.310 nan 0.000 0.496 553 G N -0.223 108.578 108.800 0.002 0.000 2.361 553 G HA2 0.129 4.089 3.960 0.000 0.000 0.331 553 G HA3 0.129 4.089 3.960 0.000 0.000 0.331 553 G C -1.127 173.549 174.900 -0.373 0.000 1.324 553 G CA -0.998 43.982 45.100 -0.201 0.000 0.984 553 G HN 0.172 nan 8.290 nan 0.000 0.586 554 I N -0.038 120.247 120.570 -0.476 0.000 2.532 554 I HA 0.527 4.697 4.170 0.000 0.000 0.292 554 I C -0.572 175.051 176.117 -0.824 0.000 1.014 554 I CA -0.477 60.525 61.300 -0.497 0.000 1.340 554 I CB 1.225 38.972 38.000 -0.421 0.000 1.422 554 I HN 0.456 nan 8.210 nan 0.000 0.528 555 Y N 3.866 123.982 120.300 -0.307 0.000 2.386 555 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 555 Y C -0.805 174.895 175.900 -0.333 0.000 1.002 555 Y CA -0.711 57.244 58.100 -0.242 0.000 1.068 555 Y CB 1.669 40.045 38.460 -0.140 0.000 1.203 555 Y HN 0.303 nan 8.280 nan 0.000 0.443 556 Y N 1.889 122.130 120.300 -0.099 0.000 2.457 556 Y HA 0.620 5.170 4.550 0.000 0.000 0.333 556 Y C -0.760 174.969 175.900 -0.285 0.000 1.119 556 Y CA -1.245 56.795 58.100 -0.100 0.000 1.143 556 Y CB 1.265 39.681 38.460 -0.073 0.000 1.230 556 Y HN 0.484 nan 8.280 nan 0.000 0.469 557 Y N -0.211 120.220 120.300 0.218 0.000 2.644 557 Y HA 0.393 4.943 4.550 0.000 0.000 0.338 557 Y C -0.440 175.534 175.900 0.124 0.000 1.119 557 Y CA -1.661 56.522 58.100 0.138 0.000 1.060 557 Y CB 1.892 40.417 38.460 0.108 0.000 1.294 557 Y HN 0.348 nan 8.280 nan 0.000 0.472 558 K N 1.638 122.202 120.400 0.273 0.000 2.130 558 K HA 0.218 4.538 4.320 0.000 0.000 0.268 558 K C -0.543 176.155 176.600 0.163 0.000 0.983 558 K CA -0.623 55.764 56.287 0.167 0.000 0.893 558 K CB 0.820 33.382 32.500 0.103 0.000 1.066 558 K HN 0.681 nan 8.250 nan 0.000 0.450 559 N N 2.128 120.917 118.700 0.147 0.000 2.406 559 N HA -0.006 4.734 4.740 0.000 0.000 0.274 559 N C -0.657 174.906 175.510 0.089 0.000 1.249 559 N CA 0.467 53.613 53.050 0.160 0.000 0.951 559 N CB 0.354 38.944 38.487 0.173 0.000 1.241 559 N HN 0.482 nan 8.380 nan 0.000 0.485 560 S N 2.572 118.296 115.700 0.041 0.000 2.632 560 S HA 0.151 4.621 4.470 0.000 0.000 0.237 560 S C 0.326 174.711 174.600 -0.359 0.000 1.037 560 S CA -0.222 57.897 58.200 -0.135 0.000 1.009 560 S CB 0.185 63.268 63.200 -0.195 0.000 0.974 560 S HN 0.586 nan 8.310 nan 0.000 0.544 561 Y N -0.164 119.940 120.300 -0.327 0.000 2.458 561 Y HA 0.366 4.916 4.550 0.000 0.000 0.256 561 Y C 0.147 175.787 175.900 -0.433 0.000 1.159 561 Y CA -0.488 57.272 58.100 -0.567 0.000 1.261 561 Y CB 0.524 38.311 38.460 -1.121 0.000 1.119 561 Y HN 0.210 nan 8.280 nan 0.000 0.524 562 W N 0.542 121.914 121.300 0.121 0.000 3.029 562 W HA 0.356 5.016 4.660 0.000 0.000 0.339 562 W C -1.935 174.601 176.519 0.028 0.000 1.198 562 W CA -2.261 55.130 57.345 0.076 0.000 1.148 562 W CB 0.449 29.955 29.460 0.077 0.000 1.451 562 W HN -0.240 nan 8.180 nan 0.000 0.564 563 P HA -0.039 nan 4.420 nan 0.000 0.214 563 P C 0.234 177.427 177.300 -0.179 0.000 1.110 563 P CA 0.908 64.026 63.100 0.030 0.000 0.659 563 P CB -0.233 31.450 31.700 -0.029 0.000 0.803 564 S N 0.246 115.686 115.700 -0.433 0.000 3.341 564 S HA -0.151 4.319 4.470 0.000 0.000 0.414 564 S C 0.005 174.446 174.600 -0.265 0.000 0.869 564 S CA -0.015 57.976 58.200 -0.349 0.000 1.349 564 S CB -2.694 60.440 63.200 -0.110 0.000 0.938 564 S HN 0.418 nan 8.310 nan 0.000 0.615 565 H N 4.490 123.587 119.070 0.046 0.000 2.899 565 H HA 0.395 4.951 4.556 0.000 0.000 0.303 565 H C 1.917 177.266 175.328 0.035 0.000 1.042 565 H CA 0.110 56.181 56.048 0.038 0.000 1.479 565 H CB -0.273 29.508 29.762 0.033 0.000 1.493 565 H HN 0.785 nan 8.280 nan 0.000 0.534 566 I N 0.000 120.642 120.570 0.120 0.000 2.984 566 I HA 0.000 4.170 4.170 0.000 0.000 0.288 566 I CA 0.000 61.346 61.300 0.076 0.000 1.566 566 I CB 0.000 38.040 38.000 0.067 0.000 1.214 566 I HN 0.000 nan 8.210 nan 0.000 0.494