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 1u5t_1_B 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 YYKNSYWPS 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 0.000 176.903 176.870 0.055 0.000 1.165 396 L CA 0.000 54.871 54.840 0.052 0.000 0.813 396 L CB 0.000 42.074 42.059 0.025 0.000 0.961 397 D N 1.499 121.965 120.400 0.109 0.000 2.256 397 D HA 0.409 5.050 4.640 0.002 0.000 0.246 397 D C 0.064 176.454 176.300 0.149 0.000 1.042 397 D CA -0.587 53.468 54.000 0.091 0.000 0.841 397 D CB 1.967 42.785 40.800 0.031 0.000 1.223 397 D HN 0.014 nan 8.370 nan 0.000 0.470 398 R N 0.823 121.362 120.500 0.064 0.000 2.738 398 R HA 0.046 4.387 4.340 0.002 0.000 0.268 398 R C 0.531 176.880 176.300 0.082 0.000 1.062 398 R CA -0.255 55.880 56.100 0.058 0.000 1.158 398 R CB 0.615 30.917 30.300 0.003 0.000 1.046 398 R HN 0.504 nan 8.270 nan 0.000 0.493 399 E N 1.851 122.061 120.200 0.018 0.000 2.214 399 E HA -0.087 4.264 4.350 0.002 0.000 0.291 399 E C -0.758 175.759 176.600 -0.138 0.000 1.137 399 E CA 0.594 56.879 56.400 -0.191 0.000 1.175 399 E CB -0.311 29.250 29.700 -0.232 0.000 1.071 399 E HN 0.247 nan 8.360 nan 0.000 0.467 400 K N 2.744 123.133 120.400 -0.019 0.000 3.098 400 K HA 0.202 4.523 4.320 0.002 0.000 0.204 400 K C -1.366 175.148 176.600 -0.143 0.000 1.210 400 K CA -0.320 55.928 56.287 -0.066 0.000 0.899 400 K CB 0.481 32.930 32.500 -0.085 0.000 1.176 400 K HN 0.128 nan 8.250 nan 0.000 0.585 401 F N -0.191 119.688 119.950 -0.119 0.000 2.697 401 F HA 0.503 5.031 4.527 0.001 0.000 0.386 401 F C 1.123 176.892 175.800 -0.051 0.000 1.154 401 F CA -0.714 57.253 58.000 -0.055 0.000 1.108 401 F CB 1.095 40.081 39.000 -0.023 0.000 1.429 401 F HN -0.011 nan 8.300 nan 0.000 0.509 402 L N -0.719 120.624 121.223 0.201 0.000 2.678 402 L HA 0.259 4.600 4.340 0.002 0.000 0.211 402 L C -0.162 176.768 176.870 0.100 0.000 1.043 402 L CA 0.080 54.980 54.840 0.099 0.000 0.881 402 L CB 0.014 42.106 42.059 0.056 0.000 1.361 402 L HN 0.321 nan 8.230 nan 0.000 0.484 403 N N 1.548 120.322 118.700 0.125 0.000 2.558 403 N HA 0.097 4.838 4.740 0.002 0.000 0.233 403 N C 0.371 175.947 175.510 0.110 0.000 1.038 403 N CA -0.126 52.982 53.050 0.097 0.000 0.934 403 N CB 1.736 40.273 38.487 0.083 0.000 1.175 403 N HN -0.003 nan 8.380 nan 0.000 0.512 404 K N 1.490 121.951 120.400 0.101 0.000 2.056 404 K HA -0.247 4.074 4.320 0.002 0.000 0.225 404 K C 0.496 177.169 176.600 0.121 0.000 1.053 404 K CA 1.653 58.014 56.287 0.124 0.000 0.966 404 K CB -0.165 32.394 32.500 0.098 0.000 0.735 404 K HN 0.589 nan 8.250 nan 0.000 0.455 405 E N 0.017 120.258 120.200 0.068 0.000 2.506 405 E HA -0.057 4.294 4.350 0.002 0.000 0.210 405 E C 0.764 177.375 176.600 0.020 0.000 1.325 405 E CA -0.073 56.346 56.400 0.030 0.000 1.273 405 E CB -0.158 29.549 29.700 0.012 0.000 1.276 405 E HN 0.155 nan 8.360 nan 0.000 0.442 406 L N -1.012 120.228 121.223 0.028 0.000 2.775 406 L HA 0.088 4.430 4.340 0.002 0.000 0.175 406 L C 1.519 178.326 176.870 -0.106 0.000 1.110 406 L CA 0.044 54.875 54.840 -0.015 0.000 0.862 406 L CB -0.236 41.842 42.059 0.031 0.000 1.381 406 L HN 0.150 nan 8.230 nan 0.000 0.499 407 F N 0.837 120.587 119.950 -0.333 0.000 2.135 407 F HA -0.314 4.214 4.527 0.001 0.000 0.300 407 F C 1.772 177.430 175.800 -0.237 0.000 1.074 407 F CA 1.926 59.656 58.000 -0.450 0.000 1.262 407 F CB -0.479 38.372 39.000 -0.249 0.000 1.013 407 F HN 0.020 nan 8.300 nan 0.000 0.489 408 L N -0.331 120.732 121.223 -0.267 0.000 1.960 408 L HA -0.199 4.142 4.340 0.002 0.000 0.209 408 L C 2.254 178.983 176.870 -0.236 0.000 1.090 408 L CA 1.781 56.419 54.840 -0.338 0.000 0.759 408 L CB -1.197 40.766 42.059 -0.160 0.000 0.892 408 L HN -0.015 nan 8.230 nan 0.000 0.436 409 D N -0.175 120.152 120.400 -0.123 0.000 2.569 409 D HA -0.280 4.361 4.640 0.002 0.000 0.191 409 D C 2.110 178.345 176.300 -0.108 0.000 1.042 409 D CA 1.875 55.833 54.000 -0.070 0.000 0.873 409 D CB -0.016 40.772 40.800 -0.020 0.000 0.946 409 D HN 0.242 nan 8.370 nan 0.000 0.467 410 E N -0.212 119.899 120.200 -0.148 0.000 2.017 410 E HA -0.141 4.211 4.350 0.002 0.000 0.193 410 E C 2.342 178.842 176.600 -0.167 0.000 0.997 410 E CA 0.280 56.591 56.400 -0.149 0.000 0.804 410 E CB -0.447 29.123 29.700 -0.217 0.000 0.757 410 E HN 0.324 nan 8.360 nan 0.000 0.448 411 I N 1.248 121.648 120.570 -0.283 0.000 2.236 411 I HA -0.316 3.855 4.170 0.002 0.000 0.249 411 I C 2.209 178.192 176.117 -0.224 0.000 1.102 411 I CA 1.339 62.461 61.300 -0.295 0.000 1.365 411 I CB -0.757 36.826 38.000 -0.695 0.000 1.051 411 I HN -0.038 nan 8.210 nan 0.000 0.420 412 A N 0.824 123.513 122.820 -0.218 0.000 1.865 412 A HA -0.235 4.086 4.320 0.002 0.000 0.217 412 A C 2.395 179.827 177.584 -0.253 0.000 1.191 412 A CA 1.416 53.333 52.037 -0.200 0.000 0.623 412 A CB -0.622 18.295 19.000 -0.138 0.000 0.826 412 A HN 0.355 nan 8.150 nan 0.000 0.444 413 R N -0.738 119.662 120.500 -0.167 0.000 2.097 413 R HA -0.216 4.125 4.340 0.002 0.000 0.236 413 R C 2.267 178.527 176.300 -0.067 0.000 1.135 413 R CA 1.830 57.861 56.100 -0.115 0.000 0.934 413 R CB -0.745 29.512 30.300 -0.072 0.000 0.846 413 R HN 0.803 nan 8.270 nan 0.000 0.431 414 E N 0.531 120.721 120.200 -0.017 0.000 2.086 414 E HA -0.222 4.129 4.350 0.002 0.000 0.200 414 E C 2.054 178.765 176.600 0.184 0.000 1.012 414 E CA 1.722 58.181 56.400 0.098 0.000 0.812 414 E CB -0.027 29.780 29.700 0.180 0.000 0.743 414 E HN 0.275 nan 8.360 nan 0.000 0.453 415 I N 0.162 120.755 120.570 0.038 0.000 2.142 415 I HA -0.305 3.866 4.170 0.002 0.000 0.240 415 I C 2.472 178.699 176.117 0.182 0.000 1.078 415 I CA 1.543 62.852 61.300 0.015 0.000 1.343 415 I CB -1.354 36.464 38.000 -0.303 0.000 1.046 415 I HN 0.335 nan 8.210 nan 0.000 0.405 416 Y N 1.978 122.147 120.300 -0.219 0.000 2.219 416 Y HA -0.313 4.238 4.550 0.002 0.000 0.283 416 Y C 2.653 178.521 175.900 -0.053 0.000 1.191 416 Y CA 1.290 59.234 58.100 -0.261 0.000 1.199 416 Y CB 0.212 38.312 38.460 -0.600 0.000 0.972 416 Y HN 0.260 nan 8.280 nan 0.000 0.527 417 E N 0.011 120.286 120.200 0.125 0.000 2.042 417 E HA -0.160 4.191 4.350 0.002 0.000 0.189 417 E C 1.884 178.587 176.600 0.172 0.000 0.974 417 E CA 0.680 57.102 56.400 0.037 0.000 0.806 417 E CB -0.849 28.843 29.700 -0.014 0.000 0.769 417 E HN 0.474 nan 8.360 nan 0.000 0.451 418 F N 2.620 122.647 119.950 0.128 0.000 2.111 418 F HA -0.301 4.227 4.527 0.002 0.000 0.300 418 F C 2.190 178.088 175.800 0.165 0.000 1.088 418 F CA 1.858 59.958 58.000 0.166 0.000 1.243 418 F CB -0.796 38.394 39.000 0.317 0.000 0.996 418 F HN -0.045 nan 8.300 nan 0.000 0.483 419 T N 0.776 115.340 114.554 0.015 0.000 2.701 419 T HA -0.131 4.220 4.350 0.002 0.000 0.263 419 T C 1.931 176.622 174.700 -0.015 0.000 1.040 419 T CA 1.437 63.502 62.100 -0.059 0.000 1.147 419 T CB -0.519 68.462 68.868 0.189 0.000 0.865 419 T HN 0.124 nan 8.240 nan 0.000 0.426 420 L N 2.024 123.236 121.223 -0.019 0.000 2.191 420 L HA -0.018 4.323 4.340 0.002 0.000 0.212 420 L C 2.539 179.150 176.870 -0.431 0.000 1.103 420 L CA 1.371 55.988 54.840 -0.371 0.000 0.769 420 L CB -0.939 40.994 42.059 -0.210 0.000 0.908 420 L HN 0.323 nan 8.230 nan 0.000 0.438 421 S N -1.686 113.900 115.700 -0.191 0.000 2.595 421 S HA -0.029 4.442 4.470 0.002 0.000 0.235 421 S C 1.018 175.557 174.600 -0.102 0.000 0.974 421 S CA 0.462 58.596 58.200 -0.111 0.000 0.942 421 S CB -0.302 62.916 63.200 0.030 0.000 0.766 421 S HN 0.412 nan 8.310 nan 0.000 0.536 422 E N 0.167 120.281 120.200 -0.145 0.000 2.736 422 E HA 0.318 4.669 4.350 0.002 0.000 0.208 422 E C -0.171 176.559 176.600 0.217 0.000 0.996 422 E CA -0.148 56.248 56.400 -0.006 0.000 1.104 422 E CB 0.197 29.837 29.700 -0.099 0.000 1.111 422 E HN 0.766 nan 8.360 nan 0.000 0.455 423 F N -2.806 117.131 119.950 -0.022 0.000 1.718 423 F HA 0.178 4.706 4.527 0.002 0.000 0.321 423 F C 1.176 176.983 175.800 0.012 0.000 1.131 423 F CA -0.327 57.672 58.000 -0.001 0.000 1.246 423 F CB -0.121 38.877 39.000 -0.002 0.000 1.766 423 F HN -0.247 nan 8.300 nan 0.000 0.307 424 K N 1.900 122.215 120.400 -0.142 0.000 2.281 424 K HA -0.191 4.130 4.320 0.002 0.000 0.203 424 K C 1.317 177.913 176.600 -0.007 0.000 1.046 424 K CA 1.565 57.851 56.287 -0.002 0.000 0.938 424 K CB -0.764 31.624 32.500 -0.187 0.000 0.737 424 K HN 0.581 nan 8.250 nan 0.000 0.458 425 D N 1.000 121.374 120.400 -0.043 0.000 2.339 425 D HA -0.227 4.414 4.640 0.002 0.000 0.189 425 D C 0.459 176.764 176.300 0.007 0.000 1.022 425 D CA 0.743 54.731 54.000 -0.020 0.000 0.884 425 D CB -0.085 40.710 40.800 -0.008 0.000 0.916 425 D HN -0.043 nan 8.370 nan 0.000 0.453 426 L N 1.249 122.492 121.223 0.034 0.000 2.613 426 L HA -0.153 4.188 4.340 0.002 0.000 0.304 426 L C 1.818 178.700 176.870 0.020 0.000 1.266 426 L CA 0.706 55.565 54.840 0.033 0.000 0.868 426 L CB -0.334 41.755 42.059 0.048 0.000 1.111 426 L HN 0.260 nan 8.230 nan 0.000 0.515 427 N N 1.282 119.991 118.700 0.014 0.000 2.025 427 N HA -0.109 4.632 4.740 0.002 0.000 0.194 427 N C 0.242 175.758 175.510 0.009 0.000 1.044 427 N CA 1.120 54.175 53.050 0.008 0.000 0.851 427 N CB 0.152 38.642 38.487 0.006 0.000 1.036 427 N HN 0.519 nan 8.380 nan 0.000 0.422 428 S N 0.843 116.549 115.700 0.009 0.000 2.513 428 S HA 0.140 4.611 4.470 0.002 0.000 0.276 428 S C -0.511 174.095 174.600 0.011 0.000 1.254 428 S CA -0.447 57.756 58.200 0.006 0.000 1.053 428 S CB 1.519 64.719 63.200 -0.000 0.000 0.958 428 S HN 0.127 nan 8.310 nan 0.000 0.491 429 D N 1.411 121.817 120.400 0.010 0.000 2.373 429 D HA 0.535 5.176 4.640 0.002 0.000 0.227 429 D C 0.155 176.454 176.300 -0.002 0.000 1.091 429 D CA -0.030 53.981 54.000 0.018 0.000 0.840 429 D CB 0.652 41.469 40.800 0.028 0.000 1.060 429 D HN 0.485 nan 8.370 nan 0.000 0.502 430 T N 0.962 115.503 114.554 -0.022 0.000 3.419 430 T HA 0.037 4.388 4.350 0.002 0.000 0.291 430 T C 0.236 174.837 174.700 -0.164 0.000 0.865 430 T CA -0.556 61.499 62.100 -0.076 0.000 0.861 430 T CB -0.120 68.697 68.868 -0.085 0.000 1.229 430 T HN 0.380 nan 8.240 nan 0.000 0.727 431 N N 2.858 121.498 118.700 -0.101 0.000 2.354 431 N HA 0.376 5.117 4.740 0.002 0.000 0.246 431 N C -0.683 174.787 175.510 -0.067 0.000 1.285 431 N CA 0.033 52.999 53.050 -0.139 0.000 0.925 431 N CB 0.562 39.076 38.487 0.044 0.000 1.174 431 N HN 0.363 nan 8.380 nan 0.000 0.478 432 Y N -3.116 117.082 120.300 -0.170 0.000 2.705 432 Y HA 0.639 5.190 4.550 0.002 0.000 0.332 432 Y C -1.106 174.388 175.900 -0.677 0.000 1.221 432 Y CA -2.182 55.712 58.100 -0.344 0.000 1.059 432 Y CB 0.924 39.254 38.460 -0.217 0.000 1.298 432 Y HN 0.537 nan 8.280 nan 0.000 0.459 433 M N 2.978 122.154 119.600 -0.707 0.000 2.206 433 M HA 0.604 5.085 4.480 0.002 0.000 0.272 433 M C -2.343 173.547 176.300 -0.682 0.000 1.012 433 M CA -0.504 54.283 55.300 -0.854 0.000 0.986 433 M CB 1.773 33.723 32.600 -1.083 0.000 1.740 433 M HN 0.807 nan 8.290 nan 0.000 0.472 434 I N 5.075 125.147 120.570 -0.830 0.000 2.460 434 I HA 0.692 4.863 4.170 0.002 0.000 0.298 434 I C -1.701 174.091 176.117 -0.543 0.000 0.989 434 I CA -0.853 60.065 61.300 -0.637 0.000 1.173 434 I CB 1.517 39.048 38.000 -0.783 0.000 1.338 434 I HN 0.810 nan 8.210 nan 0.000 0.456 435 I N 5.446 125.824 120.570 -0.320 0.000 2.710 435 I HA 0.184 4.355 4.170 0.002 0.000 0.290 435 I C -0.374 175.671 176.117 -0.121 0.000 1.318 435 I CA -0.167 61.002 61.300 -0.218 0.000 1.045 435 I CB 2.126 40.023 38.000 -0.171 0.000 1.307 435 I HN 0.634 nan 8.210 nan 0.000 0.424 436 T N 5.923 120.430 114.554 -0.078 0.000 2.888 436 T HA 0.143 4.495 4.350 0.002 0.000 0.301 436 T C 1.294 175.984 174.700 -0.018 0.000 1.001 436 T CA 0.023 62.102 62.100 -0.034 0.000 1.147 436 T CB 0.307 69.171 68.868 -0.007 0.000 0.931 436 T HN 0.587 nan 8.240 nan 0.000 0.541 437 L N 6.038 127.243 121.223 -0.030 0.000 1.978 437 L HA -0.098 4.243 4.340 0.002 0.000 0.218 437 L C 2.756 179.649 176.870 0.039 0.000 1.075 437 L CA 1.970 56.800 54.840 -0.016 0.000 0.767 437 L CB -0.941 41.083 42.059 -0.059 0.000 0.890 437 L HN 0.753 nan 8.230 nan 0.000 0.434 438 V N -0.221 119.699 119.914 0.010 0.000 2.428 438 V HA -0.368 3.753 4.120 0.002 0.000 0.255 438 V C 1.980 178.171 176.094 0.161 0.000 1.080 438 V CA 2.192 64.519 62.300 0.044 0.000 1.083 438 V CB -1.132 30.705 31.823 0.023 0.000 0.665 438 V HN 0.544 nan 8.190 nan 0.000 0.461 439 D N -0.313 120.163 120.400 0.128 0.000 2.197 439 D HA 0.013 4.654 4.640 0.002 0.000 0.212 439 D C 1.397 177.814 176.300 0.195 0.000 0.963 439 D CA 0.218 54.305 54.000 0.146 0.000 0.864 439 D CB -0.234 40.617 40.800 0.085 0.000 1.009 439 D HN 0.391 nan 8.370 nan 0.000 0.479 440 L N 0.616 121.941 121.223 0.170 0.000 3.062 440 L HA 0.030 4.372 4.340 0.002 0.000 0.264 440 L C 0.089 177.167 176.870 0.346 0.000 1.242 440 L CA 0.828 55.799 54.840 0.218 0.000 1.072 440 L CB -0.746 41.389 42.059 0.127 0.000 1.420 440 L HN 0.120 nan 8.230 nan 0.000 0.412 441 Y N -1.452 118.963 120.300 0.191 0.000 2.728 441 Y HA 0.373 4.924 4.550 0.002 0.000 0.267 441 Y C 1.994 178.007 175.900 0.189 0.000 1.169 441 Y CA 0.400 58.618 58.100 0.197 0.000 1.168 441 Y CB -0.050 38.479 38.460 0.115 0.000 1.370 441 Y HN 0.049 nan 8.280 nan 0.000 0.482 442 A N 0.770 123.688 122.820 0.163 0.000 2.072 442 A HA 0.052 4.373 4.320 0.002 0.000 0.216 442 A C 2.117 179.715 177.584 0.022 0.000 1.156 442 A CA 1.046 53.086 52.037 0.005 0.000 0.701 442 A CB -0.526 18.533 19.000 0.098 0.000 0.816 442 A HN 0.567 nan 8.150 nan 0.000 0.458 443 M N -1.905 117.793 119.600 0.163 0.000 2.062 443 M HA -0.096 4.385 4.480 0.002 0.000 0.259 443 M C 2.175 178.589 176.300 0.191 0.000 1.076 443 M CA 2.003 57.467 55.300 0.274 0.000 1.122 443 M CB -0.421 32.441 32.600 0.437 0.000 1.312 443 M HN 0.560 nan 8.290 nan 0.000 0.412 444 Y N 1.194 121.642 120.300 0.247 0.000 2.139 444 Y HA -0.343 4.209 4.550 0.002 0.000 0.282 444 Y C 1.595 177.278 175.900 -0.361 0.000 1.179 444 Y CA 2.492 60.515 58.100 -0.128 0.000 1.161 444 Y CB -0.677 37.876 38.460 0.154 0.000 0.970 444 Y HN 0.414 nan 8.280 nan 0.000 0.511 445 N N -0.433 118.020 118.700 -0.411 0.000 2.143 445 N HA -0.128 4.613 4.740 0.002 0.000 0.190 445 N C 1.826 177.105 175.510 -0.385 0.000 1.058 445 N CA 0.801 53.563 53.050 -0.480 0.000 0.860 445 N CB -0.359 37.894 38.487 -0.390 0.000 1.044 445 N HN 0.098 nan 8.380 nan 0.000 0.445 446 K N 0.746 120.996 120.400 -0.250 0.000 2.207 446 K HA -0.206 4.115 4.320 0.002 0.000 0.208 446 K C 1.522 178.001 176.600 -0.203 0.000 1.046 446 K CA 1.183 57.368 56.287 -0.171 0.000 0.929 446 K CB -0.103 32.342 32.500 -0.091 0.000 0.720 446 K HN 0.087 nan 8.250 nan 0.000 0.463 447 S N 0.146 115.665 115.700 -0.301 0.000 2.702 447 S HA 0.025 4.496 4.470 0.002 0.000 0.166 447 S C 0.991 175.322 174.600 -0.449 0.000 1.143 447 S CA -0.097 57.892 58.200 -0.352 0.000 1.904 447 S CB 0.008 62.922 63.200 -0.477 0.000 0.492 447 S HN 0.342 nan 8.310 nan 0.000 0.431 448 M N 1.684 120.885 119.600 -0.665 0.000 2.983 448 M HA 0.016 4.497 4.480 0.002 0.000 0.188 448 M C 0.341 176.313 176.300 -0.547 0.000 1.088 448 M CA 0.921 55.886 55.300 -0.558 0.000 1.204 448 M CB -0.731 31.498 32.600 -0.618 0.000 1.686 448 M HN 0.353 nan 8.290 nan 0.000 0.471 449 R N 0.176 120.409 120.500 -0.445 0.000 2.501 449 R HA 0.025 4.366 4.340 0.002 0.000 0.128 449 R C 0.380 176.548 176.300 -0.219 0.000 0.755 449 R CA -0.027 55.867 56.100 -0.343 0.000 0.883 449 R CB -0.315 29.680 30.300 -0.508 0.000 1.079 449 R HN 0.533 nan 8.270 nan 0.000 0.661 450 I N -3.323 117.144 120.570 -0.171 0.000 3.035 450 I HA 0.356 4.527 4.170 0.002 0.000 0.271 450 I C 1.171 177.245 176.117 -0.071 0.000 1.190 450 I CA 1.577 62.810 61.300 -0.113 0.000 1.472 450 I CB -0.618 37.322 38.000 -0.101 0.000 1.116 450 I HN 0.207 nan 8.210 nan 0.000 0.443 451 G N 0.989 109.748 108.800 -0.068 0.000 2.724 451 G HA2 -0.035 3.926 3.960 0.002 0.000 0.205 451 G HA3 -0.035 3.926 3.960 0.002 0.000 0.205 451 G C 1.305 176.190 174.900 -0.025 0.000 1.112 451 G CA 0.684 45.759 45.100 -0.041 0.000 0.793 451 G HN 0.362 nan 8.290 nan 0.000 0.526 452 T N 0.726 115.262 114.554 -0.030 0.000 2.977 452 T HA 0.313 4.664 4.350 0.002 0.000 0.271 452 T C 1.185 175.912 174.700 0.044 0.000 1.105 452 T CA 1.228 63.333 62.100 0.008 0.000 1.116 452 T CB -0.144 68.726 68.868 0.003 0.000 0.878 452 T HN 1.202 nan 8.240 nan 0.000 0.509 453 G N 1.080 109.895 108.800 0.025 0.000 2.881 453 G HA2 0.124 4.085 3.960 0.002 0.000 0.597 453 G HA3 0.124 4.085 3.960 0.002 0.000 0.597 453 G C -0.805 174.139 174.900 0.073 0.000 1.188 453 G CA -1.060 44.073 45.100 0.055 0.000 1.218 453 G HN 0.342 nan 8.290 nan 0.000 0.544 454 L N 3.732 124.976 121.223 0.034 0.000 2.490 454 L HA 0.693 5.034 4.340 0.002 0.000 0.274 454 L C 0.911 177.845 176.870 0.106 0.000 1.201 454 L CA -0.062 54.795 54.840 0.027 0.000 0.869 454 L CB 0.412 42.471 42.059 0.001 0.000 1.123 454 L HN 0.620 nan 8.230 nan 0.000 0.484 455 I N 1.122 121.776 120.570 0.140 0.000 2.797 455 I HA 0.654 4.825 4.170 0.002 0.000 0.307 455 I C 0.175 176.446 176.117 0.257 0.000 1.033 455 I CA -0.747 60.686 61.300 0.222 0.000 1.071 455 I CB 1.870 40.033 38.000 0.271 0.000 1.255 455 I HN 0.689 nan 8.210 nan 0.000 0.445 456 S N 2.761 118.610 115.700 0.247 0.000 2.614 456 S HA 0.446 4.917 4.470 0.002 0.000 0.265 456 S C -1.903 172.853 174.600 0.260 0.000 1.303 456 S CA -0.848 57.499 58.200 0.245 0.000 1.000 456 S CB 1.208 64.496 63.200 0.147 0.000 0.935 456 S HN 0.581 nan 8.310 nan 0.000 0.551 457 P HA -0.113 nan 4.420 nan 0.000 0.214 457 P C 1.474 178.729 177.300 -0.074 0.000 1.163 457 P CA 1.511 64.498 63.100 -0.188 0.000 0.883 457 P CB -0.151 31.373 31.700 -0.293 0.000 0.788 458 M N -0.592 118.990 119.600 -0.031 0.000 2.089 458 M HA -0.226 4.255 4.480 0.002 0.000 0.257 458 M C 1.907 178.203 176.300 -0.006 0.000 1.071 458 M CA 1.893 57.180 55.300 -0.021 0.000 1.096 458 M CB -1.700 30.900 32.600 0.000 0.000 1.330 458 M HN -0.009 nan 8.290 nan 0.000 0.403 459 E N -0.143 120.076 120.200 0.032 0.000 2.023 459 E HA -0.271 4.080 4.350 0.002 0.000 0.196 459 E C 2.017 178.607 176.600 -0.016 0.000 1.003 459 E CA 1.877 58.286 56.400 0.016 0.000 0.809 459 E CB -0.373 29.366 29.700 0.066 0.000 0.755 459 E HN 0.494 nan 8.360 nan 0.000 0.449 460 M N 1.176 120.804 119.600 0.047 0.000 2.113 460 M HA -0.308 4.174 4.480 0.002 0.000 0.255 460 M C 2.155 178.447 176.300 -0.013 0.000 1.073 460 M CA 2.030 57.358 55.300 0.048 0.000 1.091 460 M CB -0.179 32.539 32.600 0.197 0.000 1.309 460 M HN -0.084 nan 8.290 nan 0.000 0.407 461 R N -0.079 120.399 120.500 -0.036 0.000 2.082 461 R HA -0.168 4.173 4.340 0.002 0.000 0.228 461 R C 2.213 178.485 176.300 -0.046 0.000 1.140 461 R CA 2.060 58.126 56.100 -0.058 0.000 0.920 461 R CB -0.809 29.448 30.300 -0.072 0.000 0.828 461 R HN 0.427 nan 8.270 nan 0.000 0.430 462 E N 0.408 120.582 120.200 -0.043 0.000 2.095 462 E HA -0.302 4.049 4.350 0.002 0.000 0.212 462 E C 1.762 178.339 176.600 -0.039 0.000 1.044 462 E CA 1.949 58.323 56.400 -0.044 0.000 0.857 462 E CB -0.743 28.931 29.700 -0.043 0.000 0.764 462 E HN 0.487 nan 8.360 nan 0.000 0.462 463 A N 0.703 123.489 122.820 -0.056 0.000 1.848 463 A HA -0.291 4.030 4.320 0.002 0.000 0.217 463 A C 2.778 180.424 177.584 0.103 0.000 1.220 463 A CA 2.283 54.291 52.037 -0.047 0.000 0.645 463 A CB -1.436 17.492 19.000 -0.121 0.000 0.842 463 A HN 0.497 nan 8.150 nan 0.000 0.451 464 C N -1.054 118.340 119.300 0.155 0.000 2.392 464 C HA -0.151 4.311 4.460 0.002 0.000 0.276 464 C C 2.617 177.628 174.990 0.036 0.000 1.212 464 C CA 1.649 60.831 59.018 0.273 0.000 1.791 464 C CB -1.459 26.249 27.740 -0.053 0.000 2.063 464 C HN 0.786 nan 8.230 nan 0.000 0.481 465 E N -0.059 120.138 120.200 -0.005 0.000 2.472 465 E HA -0.101 4.250 4.350 0.002 0.000 0.200 465 E C 2.200 178.824 176.600 0.040 0.000 1.046 465 E CA 0.730 57.103 56.400 -0.044 0.000 0.871 465 E CB -0.047 29.620 29.700 -0.055 0.000 0.806 465 E HN 0.561 nan 8.360 nan 0.000 0.533 466 R N -1.087 119.508 120.500 0.157 0.000 2.140 466 R HA 0.013 4.354 4.340 0.002 0.000 0.213 466 R C 1.423 177.886 176.300 0.271 0.000 1.059 466 R CA 0.600 56.798 56.100 0.164 0.000 1.000 466 R CB -0.199 30.153 30.300 0.086 0.000 0.910 466 R HN 0.127 nan 8.270 nan 0.000 0.455 467 F N 1.877 121.796 119.950 -0.052 0.000 2.133 467 F HA -0.405 4.123 4.527 0.002 0.000 0.285 467 F C 2.167 177.951 175.800 -0.027 0.000 1.111 467 F CA 1.903 59.849 58.000 -0.090 0.000 1.310 467 F CB -1.358 37.500 39.000 -0.237 0.000 0.921 467 F HN 0.016 nan 8.300 nan 0.000 0.517 468 E N -1.056 119.268 120.200 0.206 0.000 2.041 468 E HA -0.346 4.006 4.350 0.002 0.000 0.227 468 E C 2.028 178.709 176.600 0.136 0.000 1.039 468 E CA 2.112 58.586 56.400 0.124 0.000 0.904 468 E CB -0.889 28.864 29.700 0.088 0.000 0.808 468 E HN 0.607 nan 8.360 nan 0.000 0.510 469 H N -0.109 118.989 119.070 0.047 0.000 2.368 469 H HA -0.161 4.397 4.556 0.002 0.000 0.292 469 H C 1.428 176.776 175.328 0.034 0.000 1.117 469 H CA 1.927 57.995 56.048 0.033 0.000 1.231 469 H CB -0.187 29.590 29.762 0.026 0.000 1.359 469 H HN 0.112 nan 8.280 nan 0.000 0.490 470 L N -0.268 121.023 121.223 0.114 0.000 2.627 470 L HA 0.132 4.473 4.340 0.002 0.000 0.233 470 L C 1.542 178.424 176.870 0.019 0.000 1.144 470 L CA 0.668 55.531 54.840 0.037 0.000 0.892 470 L CB -0.674 41.426 42.059 0.069 0.000 1.039 470 L HN 0.724 nan 8.230 nan 0.000 0.442 471 G N 1.171 109.986 108.800 0.025 0.000 2.176 471 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 471 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 471 G C 0.192 175.164 174.900 0.121 0.000 1.024 471 G CA -0.138 44.988 45.100 0.043 0.000 0.755 471 G HN 0.323 nan 8.290 nan 0.000 0.507 472 L N 0.997 122.327 121.223 0.178 0.000 2.314 472 L HA 0.333 4.674 4.340 0.002 0.000 0.275 472 L C 0.000 176.982 176.870 0.186 0.000 1.068 472 L CA -0.511 54.577 54.840 0.413 0.000 0.894 472 L CB 0.424 42.621 42.059 0.229 0.000 1.275 472 L HN 0.170 nan 8.230 nan 0.000 0.432 473 N N 2.654 121.494 118.700 0.232 0.000 2.806 473 N HA 0.115 4.856 4.740 0.002 0.000 0.315 473 N C 0.319 175.919 175.510 0.150 0.000 1.738 473 N CA -0.078 53.050 53.050 0.131 0.000 0.993 473 N CB 1.495 40.041 38.487 0.100 0.000 1.324 473 N HN 0.537 nan 8.380 nan 0.000 0.493 474 E N 0.324 120.618 120.200 0.156 0.000 2.641 474 E HA 0.337 4.689 4.350 0.002 0.000 0.224 474 E C -0.715 175.968 176.600 0.138 0.000 0.951 474 E CA 0.273 56.796 56.400 0.205 0.000 1.102 474 E CB 0.667 30.595 29.700 0.380 0.000 1.091 474 E HN 0.283 nan 8.360 nan 0.000 0.507 475 L N -0.212 121.018 121.223 0.011 0.000 2.518 475 L HA 0.597 4.939 4.340 0.002 0.000 0.257 475 L C -0.753 176.015 176.870 -0.170 0.000 0.980 475 L CA -1.061 53.755 54.840 -0.040 0.000 0.837 475 L CB 2.283 44.342 42.059 -0.001 0.000 1.410 475 L HN -0.262 nan 8.230 nan 0.000 0.410 476 K N 1.121 121.382 120.400 -0.232 0.000 2.482 476 K HA 0.659 4.980 4.320 0.002 0.000 0.257 476 K C -1.772 174.628 176.600 -0.334 0.000 0.969 476 K CA -0.987 55.129 56.287 -0.285 0.000 0.842 476 K CB 3.271 35.685 32.500 -0.143 0.000 1.359 476 K HN 0.245 nan 8.250 nan 0.000 0.441 477 L N 1.744 122.762 121.223 -0.342 0.000 2.322 477 L HA 0.580 4.922 4.340 0.002 0.000 0.279 477 L C -1.273 175.487 176.870 -0.183 0.000 1.036 477 L CA -0.370 54.300 54.840 -0.282 0.000 0.807 477 L CB 1.786 43.668 42.059 -0.295 0.000 1.226 477 L HN 0.455 nan 8.230 nan 0.000 0.433 478 V N 1.580 121.402 119.914 -0.153 0.000 2.950 478 V HA 0.449 4.570 4.120 0.002 0.000 0.295 478 V C -0.956 175.048 176.094 -0.150 0.000 1.297 478 V CA -1.321 60.899 62.300 -0.133 0.000 0.962 478 V CB 1.431 33.187 31.823 -0.111 0.000 1.081 478 V HN 0.788 nan 8.190 nan 0.000 0.432 479 K N 2.200 122.513 120.400 -0.145 0.000 2.205 479 K HA 0.838 5.160 4.320 0.002 0.000 0.279 479 K C -1.005 175.460 176.600 -0.224 0.000 1.027 479 K CA -0.643 55.547 56.287 -0.161 0.000 0.932 479 K CB 1.980 34.407 32.500 -0.122 0.000 1.032 479 K HN 0.551 nan 8.250 nan 0.000 0.466 480 V N 2.938 122.660 119.914 -0.319 0.000 2.540 480 V HA 0.280 4.402 4.120 0.002 0.000 0.302 480 V C 0.593 176.487 176.094 -0.334 0.000 1.035 480 V CA -0.831 61.168 62.300 -0.501 0.000 0.873 480 V CB 0.412 31.545 31.823 -1.150 0.000 0.992 480 V HN 1.200 nan 8.190 nan 0.000 0.428 481 N N 2.413 120.968 118.700 -0.241 0.000 1.258 481 N HA -0.253 4.489 4.740 0.002 0.000 0.141 481 N C 0.491 175.930 175.510 -0.117 0.000 0.811 481 N CA 1.896 54.866 53.050 -0.133 0.000 0.960 481 N CB -0.428 37.995 38.487 -0.107 0.000 1.205 481 N HN 0.795 nan 8.380 nan 0.000 0.527 482 K N 0.229 120.573 120.400 -0.093 0.000 2.586 482 K HA 0.217 4.538 4.320 0.002 0.000 0.198 482 K C 0.861 177.418 176.600 -0.073 0.000 1.170 482 K CA -0.206 56.033 56.287 -0.079 0.000 1.069 482 K CB 1.092 33.559 32.500 -0.055 0.000 0.944 482 K HN 0.255 nan 8.250 nan 0.000 0.572 483 R N 0.747 121.199 120.500 -0.081 0.000 2.276 483 R HA 0.226 4.568 4.340 0.002 0.000 0.195 483 R C 0.130 176.387 176.300 -0.072 0.000 0.908 483 R CA 0.115 56.178 56.100 -0.060 0.000 1.083 483 R CB 0.758 31.039 30.300 -0.032 0.000 1.182 483 R HN -0.024 nan 8.270 nan 0.000 0.608 484 I N 3.818 124.320 120.570 -0.113 0.000 2.505 484 I HA 0.066 4.238 4.170 0.002 0.000 0.287 484 I C -0.184 175.855 176.117 -0.129 0.000 1.104 484 I CA -0.316 60.916 61.300 -0.114 0.000 1.387 484 I CB 0.564 38.448 38.000 -0.193 0.000 1.404 484 I HN 0.034 nan 8.210 nan 0.000 0.528 485 L N 9.984 131.157 121.223 -0.084 0.000 2.298 485 L HA 0.588 4.930 4.340 0.002 0.000 0.284 485 L C -0.254 176.567 176.870 -0.081 0.000 1.013 485 L CA -0.274 54.509 54.840 -0.094 0.000 0.824 485 L CB 0.908 42.916 42.059 -0.086 0.000 1.221 485 L HN 0.848 nan 8.230 nan 0.000 0.418 486 C N 3.188 122.430 119.300 -0.097 0.000 3.311 486 C HA 0.795 5.256 4.460 0.002 0.000 0.325 486 C C -0.462 174.451 174.990 -0.129 0.000 1.352 486 C CA -0.842 58.121 59.018 -0.092 0.000 1.308 486 C CB 1.096 28.806 27.740 -0.050 0.000 1.619 486 C HN 0.971 nan 8.230 nan 0.000 0.469 487 V N 1.106 120.928 119.914 -0.153 0.000 2.398 487 V HA 0.828 4.949 4.120 0.002 0.000 0.286 487 V C -0.242 175.749 176.094 -0.172 0.000 1.026 487 V CA 0.711 62.881 62.300 -0.216 0.000 0.868 487 V CB 1.036 32.700 31.823 -0.266 0.000 0.982 487 V HN 1.363 nan 8.190 nan 0.000 0.443 488 T N 3.061 117.521 114.554 -0.157 0.000 2.716 488 T HA 0.556 4.908 4.350 0.002 0.000 0.286 488 T C 0.687 175.321 174.700 -0.109 0.000 1.052 488 T CA 0.203 62.211 62.100 -0.155 0.000 1.024 488 T CB 1.964 70.760 68.868 -0.120 0.000 1.349 488 T HN 1.215 nan 8.240 nan 0.000 0.525 489 S N -0.290 115.343 115.700 -0.113 0.000 2.603 489 S HA 0.480 4.952 4.470 0.002 0.000 0.232 489 S C 0.126 174.741 174.600 0.025 0.000 1.016 489 S CA -0.324 57.867 58.200 -0.016 0.000 0.976 489 S CB 0.369 63.553 63.200 -0.026 0.000 0.921 489 S HN 0.530 nan 8.310 nan 0.000 0.516 490 E N 1.078 121.280 120.200 0.004 0.000 2.459 490 E HA 0.535 4.886 4.350 0.002 0.000 0.275 490 E C -1.406 175.216 176.600 0.036 0.000 0.987 490 E CA -0.859 55.567 56.400 0.043 0.000 0.828 490 E CB 1.185 30.941 29.700 0.093 0.000 1.428 490 E HN 0.166 nan 8.360 nan 0.000 0.457 491 K N 0.685 121.117 120.400 0.053 0.000 2.355 491 K HA 0.102 4.423 4.320 0.002 0.000 0.270 491 K C 0.560 177.222 176.600 0.103 0.000 1.003 491 K CA -0.043 56.288 56.287 0.074 0.000 0.957 491 K CB 0.295 32.835 32.500 0.067 0.000 0.939 491 K HN 0.375 nan 8.250 nan 0.000 0.482 492 F N 2.707 122.650 119.950 -0.011 0.000 2.069 492 F HA -0.265 4.264 4.527 0.002 0.000 0.298 492 F C 1.185 176.999 175.800 0.024 0.000 1.113 492 F CA 2.159 60.152 58.000 -0.011 0.000 1.214 492 F CB -0.176 38.815 39.000 -0.015 0.000 0.978 492 F HN 0.671 nan 8.300 nan 0.000 0.474 493 D N 0.249 120.743 120.400 0.156 0.000 2.126 493 D HA -0.242 4.399 4.640 0.002 0.000 0.190 493 D C 2.129 178.431 176.300 0.003 0.000 1.001 493 D CA 2.318 56.364 54.000 0.077 0.000 0.841 493 D CB -0.985 39.882 40.800 0.111 0.000 0.949 493 D HN 0.336 nan 8.370 nan 0.000 0.446 494 V N -1.026 118.904 119.914 0.026 0.000 3.330 494 V HA -0.091 4.030 4.120 0.002 0.000 0.273 494 V C 1.626 177.759 176.094 0.066 0.000 1.179 494 V CA 0.861 63.186 62.300 0.042 0.000 1.174 494 V CB -0.852 31.004 31.823 0.055 0.000 0.794 494 V HN 0.146 nan 8.190 nan 0.000 0.527 495 V N -0.734 119.173 119.914 -0.012 0.000 3.048 495 V HA 0.080 4.201 4.120 0.002 0.000 0.241 495 V C 2.354 178.448 176.094 -0.000 0.000 1.129 495 V CA 1.152 63.471 62.300 0.032 0.000 1.128 495 V CB -0.207 31.496 31.823 -0.200 0.000 0.849 495 V HN 0.476 nan 8.190 nan 0.000 0.475 496 K N 1.102 121.401 120.400 -0.169 0.000 2.009 496 K HA -0.263 4.058 4.320 0.002 0.000 0.210 496 K C 2.154 178.731 176.600 -0.038 0.000 1.049 496 K CA 2.181 58.390 56.287 -0.129 0.000 0.929 496 K CB -0.183 32.258 32.500 -0.098 0.000 0.714 496 K HN 0.539 nan 8.250 nan 0.000 0.440 497 E N 0.856 121.050 120.200 -0.009 0.000 2.045 497 E HA -0.308 4.044 4.350 0.002 0.000 0.212 497 E C 1.778 178.383 176.600 0.008 0.000 1.039 497 E CA 2.183 58.589 56.400 0.009 0.000 0.860 497 E CB -0.061 29.653 29.700 0.023 0.000 0.776 497 E HN 0.265 nan 8.360 nan 0.000 0.467 498 K N -0.079 120.351 120.400 0.050 0.000 2.228 498 K HA -0.218 4.103 4.320 0.002 0.000 0.205 498 K C 2.106 178.689 176.600 -0.028 0.000 1.045 498 K CA 1.063 57.384 56.287 0.057 0.000 0.931 498 K CB -0.205 32.412 32.500 0.194 0.000 0.727 498 K HN 0.191 nan 8.250 nan 0.000 0.458 499 L N 0.776 121.947 121.223 -0.087 0.000 1.982 499 L HA -0.123 4.218 4.340 0.002 0.000 0.206 499 L C 2.116 178.897 176.870 -0.148 0.000 1.078 499 L CA 1.346 56.044 54.840 -0.237 0.000 0.749 499 L CB -0.966 40.887 42.059 -0.343 0.000 0.894 499 L HN -0.109 nan 8.230 nan 0.000 0.436 500 V N 0.774 120.637 119.914 -0.084 0.000 2.238 500 V HA -0.462 3.659 4.120 0.002 0.000 0.253 500 V C 2.307 178.375 176.094 -0.044 0.000 1.050 500 V CA 2.411 64.690 62.300 -0.035 0.000 1.045 500 V CB -1.150 30.670 31.823 -0.005 0.000 0.670 500 V HN 0.451 nan 8.190 nan 0.000 0.469 501 D N -0.104 120.275 120.400 -0.035 0.000 2.248 501 D HA -0.253 4.388 4.640 0.002 0.000 0.189 501 D C 1.851 178.119 176.300 -0.055 0.000 1.011 501 D CA 2.173 56.152 54.000 -0.036 0.000 0.868 501 D CB -0.416 40.368 40.800 -0.027 0.000 0.931 501 D HN 0.510 nan 8.370 nan 0.000 0.449 502 L N -0.166 121.010 121.223 -0.078 0.000 2.056 502 L HA -0.019 4.322 4.340 0.002 0.000 0.207 502 L C 1.945 178.749 176.870 -0.109 0.000 1.078 502 L CA 1.335 56.116 54.840 -0.098 0.000 0.749 502 L CB -0.519 41.462 42.059 -0.131 0.000 0.901 502 L HN 0.118 nan 8.230 nan 0.000 0.433 503 I N 0.448 120.947 120.570 -0.118 0.000 2.091 503 I HA -0.290 3.881 4.170 0.002 0.000 0.239 503 I C 2.608 178.674 176.117 -0.085 0.000 1.061 503 I CA 1.635 62.870 61.300 -0.108 0.000 1.317 503 I CB -1.264 36.697 38.000 -0.066 0.000 1.031 503 I HN 0.509 nan 8.210 nan 0.000 0.401 504 G N 0.616 109.385 108.800 -0.052 0.000 2.766 504 G HA2 -0.416 3.545 3.960 0.002 0.000 0.222 504 G HA3 -0.416 3.545 3.960 0.002 0.000 0.222 504 G C 1.122 175.985 174.900 -0.062 0.000 1.225 504 G CA 1.841 46.917 45.100 -0.040 0.000 0.784 504 G HN 0.349 nan 8.290 nan 0.000 0.631 505 D N 0.784 121.146 120.400 -0.063 0.000 2.154 505 D HA -0.090 4.551 4.640 0.002 0.000 0.190 505 D C 1.092 177.343 176.300 -0.081 0.000 1.003 505 D CA 1.083 55.044 54.000 -0.064 0.000 0.849 505 D CB -0.205 40.559 40.800 -0.060 0.000 0.942 505 D HN 0.471 nan 8.370 nan 0.000 0.446 506 N N 1.552 120.192 118.700 -0.101 0.000 2.801 506 N HA 0.193 4.934 4.740 0.002 0.000 0.235 506 N C -2.569 172.839 175.510 -0.170 0.000 1.069 506 N CA -1.017 51.961 53.050 -0.120 0.000 0.946 506 N CB 1.550 39.965 38.487 -0.119 0.000 1.212 506 N HN 0.221 nan 8.380 nan 0.000 0.509 507 P HA 0.200 nan 4.420 nan 0.000 0.281 507 P C 0.690 177.683 177.300 -0.511 0.000 1.281 507 P CA 0.177 63.039 63.100 -0.397 0.000 0.811 507 P CB 0.976 32.438 31.700 -0.397 0.000 1.154 508 G N -0.847 107.375 108.800 -0.963 0.000 2.149 508 G HA2 -0.176 3.785 3.960 0.002 0.000 0.235 508 G HA3 -0.176 3.785 3.960 0.002 0.000 0.235 508 G C 0.034 174.804 174.900 -0.216 0.000 1.018 508 G CA -0.127 44.644 45.100 -0.548 0.000 0.728 508 G HN 0.572 nan 8.290 nan 0.000 0.508 509 S N 0.228 115.816 115.700 -0.187 0.000 2.537 509 S HA 0.478 4.950 4.470 0.002 0.000 0.275 509 S C 0.235 174.772 174.600 -0.105 0.000 1.272 509 S CA -0.292 57.812 58.200 -0.160 0.000 1.050 509 S CB 1.666 64.775 63.200 -0.151 0.000 0.961 509 S HN 0.524 nan 8.310 nan 0.000 0.496 510 D N 1.262 121.495 120.400 -0.278 0.000 2.348 510 D HA 0.132 4.773 4.640 0.002 0.000 0.249 510 D C 1.094 177.308 176.300 -0.144 0.000 1.110 510 D CA -0.701 53.156 54.000 -0.239 0.000 0.967 510 D CB 0.680 41.283 40.800 -0.329 0.000 1.139 510 D HN 0.271 nan 8.370 nan 0.000 0.466 511 L N 3.122 124.295 121.223 -0.083 0.000 1.955 511 L HA -0.081 4.260 4.340 0.002 0.000 0.213 511 L C 2.341 179.136 176.870 -0.126 0.000 1.072 511 L CA 1.605 56.364 54.840 -0.135 0.000 0.755 511 L CB -1.185 40.843 42.059 -0.052 0.000 0.888 511 L HN 0.696 nan 8.230 nan 0.000 0.432 512 L N -0.848 120.327 121.223 -0.080 0.000 2.030 512 L HA -0.373 3.968 4.340 0.002 0.000 0.222 512 L C 2.820 179.635 176.870 -0.091 0.000 1.082 512 L CA 2.076 56.875 54.840 -0.068 0.000 0.785 512 L CB -0.335 41.694 42.059 -0.050 0.000 0.895 512 L HN 0.395 nan 8.230 nan 0.000 0.439 513 R N -0.150 120.278 120.500 -0.120 0.000 2.092 513 R HA -0.188 4.153 4.340 0.002 0.000 0.226 513 R C 2.187 178.403 176.300 -0.141 0.000 1.140 513 R CA 1.824 57.848 56.100 -0.127 0.000 0.910 513 R CB -1.147 29.061 30.300 -0.154 0.000 0.822 513 R HN 0.313 nan 8.270 nan 0.000 0.433 514 L N 0.818 121.932 121.223 -0.183 0.000 2.186 514 L HA -0.354 3.987 4.340 0.002 0.000 0.221 514 L C 1.939 178.694 176.870 -0.191 0.000 1.087 514 L CA 2.489 57.193 54.840 -0.227 0.000 0.794 514 L CB -1.111 40.758 42.059 -0.318 0.000 0.893 514 L HN 0.483 nan 8.230 nan 0.000 0.442 515 T N -1.140 113.332 114.554 -0.137 0.000 2.612 515 T HA -0.202 4.149 4.350 0.002 0.000 0.259 515 T C 1.734 176.395 174.700 -0.065 0.000 1.065 515 T CA 1.531 63.581 62.100 -0.083 0.000 1.167 515 T CB 0.012 68.850 68.868 -0.050 0.000 0.863 515 T HN 0.401 nan 8.240 nan 0.000 0.407 516 Q N 0.123 119.887 119.800 -0.060 0.000 2.028 516 Q HA -0.201 4.140 4.340 0.002 0.000 0.213 516 Q C 2.262 178.232 176.000 -0.050 0.000 1.017 516 Q CA 2.240 58.015 55.803 -0.046 0.000 0.875 516 Q CB -0.553 28.155 28.738 -0.050 0.000 0.962 516 Q HN 0.435 nan 8.270 nan 0.000 0.413 517 I N 0.354 120.879 120.570 -0.076 0.000 2.113 517 I HA -0.313 3.858 4.170 0.002 0.000 0.242 517 I C 2.048 178.126 176.117 -0.064 0.000 1.064 517 I CA 1.491 62.744 61.300 -0.078 0.000 1.320 517 I CB -0.591 37.340 38.000 -0.114 0.000 1.028 517 I HN 0.273 nan 8.210 nan 0.000 0.406 518 L N -0.867 120.304 121.223 -0.087 0.000 2.465 518 L HA -0.070 4.271 4.340 0.002 0.000 0.224 518 L C 1.715 178.611 176.870 0.043 0.000 1.145 518 L CA 1.254 56.065 54.840 -0.049 0.000 0.834 518 L CB -0.647 41.333 42.059 -0.131 0.000 0.944 518 L HN 0.341 nan 8.230 nan 0.000 0.451 519 S N -2.333 113.381 115.700 0.023 0.000 3.325 519 S HA -0.024 4.447 4.470 0.002 0.000 0.254 519 S C 1.543 176.160 174.600 0.029 0.000 1.084 519 S CA 0.139 58.366 58.200 0.044 0.000 0.786 519 S CB 0.442 63.669 63.200 0.044 0.000 0.849 519 S HN 0.165 nan 8.310 nan 0.000 0.483 520 S N 2.130 117.837 115.700 0.012 0.000 2.603 520 S HA 0.138 4.610 4.470 0.002 0.000 0.229 520 S C 0.673 175.277 174.600 0.007 0.000 0.972 520 S CA 0.256 58.461 58.200 0.009 0.000 0.935 520 S CB -0.390 62.809 63.200 -0.000 0.000 0.769 520 S HN 0.319 nan 8.310 nan 0.000 0.536 521 N N 1.765 120.470 118.700 0.008 0.000 2.610 521 N HA 0.180 4.922 4.740 0.002 0.000 0.309 521 N C 0.391 175.912 175.510 0.018 0.000 1.536 521 N CA -0.184 52.869 53.050 0.006 0.000 0.954 521 N CB -0.394 38.090 38.487 -0.004 0.000 1.310 521 N HN 0.225 nan 8.380 nan 0.000 0.502 522 N N 0.526 119.241 118.700 0.025 0.000 1.260 522 N HA -0.301 4.440 4.740 0.002 0.000 0.106 522 N C -0.260 175.276 175.510 0.043 0.000 0.262 522 N CA 1.757 54.828 53.050 0.035 0.000 0.937 522 N CB -1.179 37.325 38.487 0.030 0.000 0.659 522 N HN 0.325 nan 8.380 nan 0.000 1.343 523 S N 2.219 117.939 115.700 0.033 0.000 4.045 523 S HA -0.202 4.269 4.470 0.002 0.000 0.208 523 S C 0.869 175.500 174.600 0.052 0.000 0.369 523 S CA 1.387 59.607 58.200 0.033 0.000 1.395 523 S CB -1.116 62.097 63.200 0.021 0.000 1.660 523 S HN 0.573 nan 8.310 nan 0.000 0.307 524 K N -0.809 119.627 120.400 0.059 0.000 2.975 524 K HA -0.273 4.048 4.320 0.002 0.000 0.257 524 K C -0.299 176.384 176.600 0.139 0.000 1.005 524 K CA 1.371 57.705 56.287 0.079 0.000 0.738 524 K CB -2.000 30.521 32.500 0.034 0.000 1.236 524 K HN 0.468 nan 8.250 nan 0.000 0.483 525 S N 0.006 115.799 115.700 0.154 0.000 2.472 525 S HA 0.521 4.992 4.470 0.002 0.000 0.303 525 S C -0.013 174.667 174.600 0.132 0.000 1.099 525 S CA -0.669 57.673 58.200 0.237 0.000 1.077 525 S CB 1.326 64.694 63.200 0.281 0.000 1.031 525 S HN 0.436 nan 8.310 nan 0.000 0.487 526 N N 2.106 120.823 118.700 0.028 0.000 2.177 526 N HA 0.247 4.989 4.740 0.002 0.000 0.218 526 N C -1.235 174.130 175.510 -0.241 0.000 1.182 526 N CA -0.314 52.653 53.050 -0.139 0.000 0.882 526 N CB 0.230 38.532 38.487 -0.308 0.000 1.052 526 N HN 0.580 nan 8.380 nan 0.000 0.519 527 W N 1.979 123.219 121.300 -0.100 0.000 2.264 527 W HA 0.155 4.816 4.660 0.002 0.000 0.331 527 W C 0.148 176.625 176.519 -0.071 0.000 1.364 527 W CA 0.240 57.516 57.345 -0.116 0.000 1.253 527 W CB 0.472 29.870 29.460 -0.102 0.000 1.215 527 W HN -0.168 nan 8.180 nan 0.000 0.561 528 T N 4.364 118.965 114.554 0.079 0.000 2.886 528 T HA 0.185 4.537 4.350 0.002 0.000 0.292 528 T C 0.635 175.390 174.700 0.092 0.000 1.012 528 T CA -1.030 61.108 62.100 0.062 0.000 0.982 528 T CB 1.990 70.863 68.868 0.009 0.000 1.018 528 T HN 0.347 nan 8.240 nan 0.000 0.451 529 L N 3.401 124.674 121.223 0.082 0.000 2.306 529 L HA -0.297 4.044 4.340 0.002 0.000 0.249 529 L C 2.529 179.448 176.870 0.081 0.000 1.112 529 L CA 3.115 57.999 54.840 0.072 0.000 0.829 529 L CB -1.385 40.704 42.059 0.051 0.000 0.975 529 L HN 0.961 nan 8.230 nan 0.000 0.429 530 G N -0.990 107.847 108.800 0.063 0.000 2.649 530 G HA2 -0.402 3.559 3.960 0.002 0.000 0.220 530 G HA3 -0.402 3.559 3.960 0.002 0.000 0.220 530 G C 1.528 176.474 174.900 0.076 0.000 1.189 530 G CA 1.590 46.727 45.100 0.060 0.000 0.777 530 G HN 0.667 nan 8.290 nan 0.000 0.602 531 I N 0.444 121.051 120.570 0.061 0.000 2.454 531 I HA -0.024 4.147 4.170 0.002 0.000 0.254 531 I C 2.283 178.530 176.117 0.216 0.000 1.156 531 I CA 0.916 62.255 61.300 0.065 0.000 1.433 531 I CB -0.265 37.683 38.000 -0.088 0.000 1.082 531 I HN 0.195 nan 8.210 nan 0.000 0.432 532 L N 0.421 121.817 121.223 0.289 0.000 1.973 532 L HA -0.152 4.189 4.340 0.002 0.000 0.208 532 L C 2.515 179.469 176.870 0.140 0.000 1.073 532 L CA 2.450 57.495 54.840 0.341 0.000 0.746 532 L CB -0.944 41.222 42.059 0.179 0.000 0.891 532 L HN 0.365 nan 8.230 nan 0.000 0.433 533 M N -0.485 119.169 119.600 0.089 0.000 2.103 533 M HA -0.286 4.195 4.480 0.002 0.000 0.255 533 M C 2.097 178.453 176.300 0.093 0.000 1.074 533 M CA 2.084 57.421 55.300 0.061 0.000 1.090 533 M CB -0.319 32.317 32.600 0.060 0.000 1.325 533 M HN 0.348 nan 8.290 nan 0.000 0.403 534 E N -0.853 119.417 120.200 0.116 0.000 2.077 534 E HA -0.158 4.193 4.350 0.002 0.000 0.193 534 E C 2.169 178.876 176.600 0.178 0.000 0.989 534 E CA 1.542 58.020 56.400 0.130 0.000 0.800 534 E CB -0.584 29.191 29.700 0.125 0.000 0.746 534 E HN 0.432 nan 8.360 nan 0.000 0.452 535 V N 1.432 121.478 119.914 0.220 0.000 2.548 535 V HA -0.179 3.942 4.120 0.002 0.000 0.249 535 V C 2.480 178.669 176.094 0.159 0.000 1.055 535 V CA 0.887 63.334 62.300 0.244 0.000 1.065 535 V CB -0.325 31.639 31.823 0.235 0.000 0.681 535 V HN 0.217 nan 8.190 nan 0.000 0.462 536 L N -0.665 120.619 121.223 0.102 0.000 2.042 536 L HA -0.233 4.108 4.340 0.002 0.000 0.210 536 L C 2.692 179.690 176.870 0.213 0.000 1.076 536 L CA 1.541 56.445 54.840 0.107 0.000 0.749 536 L CB -0.481 41.573 42.059 -0.008 0.000 0.893 536 L HN 0.344 nan 8.230 nan 0.000 0.432 537 Q N -0.523 119.384 119.800 0.177 0.000 2.224 537 Q HA -0.153 4.189 4.340 0.002 0.000 0.203 537 Q C 1.710 177.796 176.000 0.144 0.000 0.970 537 Q CA 0.923 56.823 55.803 0.160 0.000 0.865 537 Q CB -0.175 28.637 28.738 0.124 0.000 0.922 537 Q HN 0.588 nan 8.270 nan 0.000 0.445 538 N N -0.271 118.527 118.700 0.165 0.000 2.030 538 N HA -0.164 4.577 4.740 0.002 0.000 0.194 538 N C 1.905 177.502 175.510 0.145 0.000 1.074 538 N CA 1.926 55.073 53.050 0.162 0.000 0.860 538 N CB 0.018 38.653 38.487 0.246 0.000 1.055 538 N HN 0.254 nan 8.380 nan 0.000 0.429 539 C N 0.451 119.843 119.300 0.153 0.000 2.316 539 C HA -0.222 4.239 4.460 0.002 0.000 0.251 539 C C 2.770 177.832 174.990 0.119 0.000 1.055 539 C CA 0.833 59.930 59.018 0.131 0.000 1.862 539 C CB -1.650 26.171 27.740 0.136 0.000 2.070 539 C HN 0.384 nan 8.230 nan 0.000 0.418 540 V N 1.809 121.801 119.914 0.131 0.000 2.252 540 V HA -0.268 3.853 4.120 0.002 0.000 0.249 540 V C 2.332 178.471 176.094 0.073 0.000 1.056 540 V CA 2.696 65.052 62.300 0.092 0.000 1.022 540 V CB -0.676 31.200 31.823 0.088 0.000 0.641 540 V HN 0.555 nan 8.190 nan 0.000 0.445 541 D N -0.749 119.697 120.400 0.077 0.000 2.103 541 D HA -0.135 4.506 4.640 0.002 0.000 0.199 541 D C 2.158 178.496 176.300 0.062 0.000 0.978 541 D CA 1.055 55.091 54.000 0.060 0.000 0.829 541 D CB -0.327 40.506 40.800 0.056 0.000 0.981 541 D HN 0.402 nan 8.370 nan 0.000 0.464 542 E N 0.463 120.708 120.200 0.075 0.000 2.333 542 E HA 0.036 4.388 4.350 0.002 0.000 0.198 542 E C 0.414 177.059 176.600 0.075 0.000 1.007 542 E CA 0.661 57.105 56.400 0.074 0.000 0.845 542 E CB -0.355 29.399 29.700 0.090 0.000 0.766 542 E HN 0.298 nan 8.360 nan 0.000 0.507 543 G N 0.979 109.827 108.800 0.080 0.000 2.540 543 G HA2 -0.226 3.735 3.960 0.002 0.000 0.260 543 G HA3 -0.226 3.735 3.960 0.002 0.000 0.260 543 G C -0.014 174.940 174.900 0.090 0.000 0.993 543 G CA 0.304 45.457 45.100 0.088 0.000 1.327 543 G HN 0.329 nan 8.290 nan 0.000 0.485 544 D N 0.002 120.456 120.400 0.091 0.000 2.430 544 D HA 0.142 4.784 4.640 0.002 0.000 0.289 544 D C 0.654 177.008 176.300 0.089 0.000 1.215 544 D CA 0.213 54.264 54.000 0.084 0.000 0.838 544 D CB 0.508 41.359 40.800 0.085 0.000 1.290 544 D HN 0.403 nan 8.370 nan 0.000 0.521 545 L N 1.645 122.928 121.223 0.099 0.000 2.445 545 L HA 0.455 4.796 4.340 0.002 0.000 0.262 545 L C -0.938 175.977 176.870 0.075 0.000 0.974 545 L CA -0.623 54.283 54.840 0.110 0.000 0.822 545 L CB 3.103 45.261 42.059 0.164 0.000 1.339 545 L HN -0.240 nan 8.230 nan 0.000 0.409 546 L N 3.498 124.762 121.223 0.067 0.000 2.282 546 L HA 0.465 4.807 4.340 0.002 0.000 0.288 546 L C -0.303 176.535 176.870 -0.053 0.000 1.033 546 L CA -0.741 54.107 54.840 0.013 0.000 0.807 546 L CB 1.784 43.815 42.059 -0.046 0.000 1.209 546 L HN 0.392 nan 8.230 nan 0.000 0.423 547 I N 2.390 122.895 120.570 -0.108 0.000 2.764 547 I HA 0.141 4.312 4.170 0.002 0.000 0.294 547 I C 0.197 176.221 176.117 -0.156 0.000 1.045 547 I CA 0.242 61.423 61.300 -0.199 0.000 1.340 547 I CB 0.842 38.740 38.000 -0.169 0.000 1.436 547 I HN 0.509 nan 8.210 nan 0.000 0.567 548 D N 3.043 123.362 120.400 -0.134 0.000 2.517 548 D HA 0.172 4.813 4.640 0.002 0.000 0.263 548 D C -0.622 175.599 176.300 -0.132 0.000 1.233 548 D CA -0.666 53.245 54.000 -0.148 0.000 0.849 548 D CB 0.257 40.961 40.800 -0.161 0.000 1.261 548 D HN 0.231 nan 8.370 nan 0.000 0.516 549 K N 1.767 122.099 120.400 -0.114 0.000 2.336 549 K HA 0.225 4.547 4.320 0.002 0.000 0.290 549 K C -0.281 176.251 176.600 -0.113 0.000 1.067 549 K CA 0.021 56.255 56.287 -0.088 0.000 0.962 549 K CB 0.481 32.944 32.500 -0.061 0.000 1.008 549 K HN 0.314 nan 8.250 nan 0.000 0.467 550 Q N 2.747 122.461 119.800 -0.144 0.000 2.297 550 Q HA 0.248 4.589 4.340 0.002 0.000 0.269 550 Q C 0.321 176.277 176.000 -0.074 0.000 1.051 550 Q CA -0.649 55.062 55.803 -0.152 0.000 0.869 550 Q CB 1.223 29.794 28.738 -0.278 0.000 1.346 550 Q HN 0.490 nan 8.270 nan 0.000 0.457 551 L N 1.350 122.539 121.223 -0.056 0.000 2.127 551 L HA -0.145 4.196 4.340 0.002 0.000 0.211 551 L C 1.802 178.676 176.870 0.005 0.000 1.089 551 L CA 2.563 57.391 54.840 -0.019 0.000 0.757 551 L CB -1.219 40.830 42.059 -0.017 0.000 0.899 551 L HN 0.839 nan 8.230 nan 0.000 0.434 552 S N -0.993 114.707 115.700 0.000 0.000 2.365 552 S HA 0.104 4.575 4.470 0.002 0.000 0.221 552 S C 1.121 175.795 174.600 0.123 0.000 1.037 552 S CA 1.384 59.625 58.200 0.068 0.000 1.060 552 S CB -0.578 62.682 63.200 0.101 0.000 0.974 552 S HN 0.810 nan 8.310 nan 0.000 0.427 553 G N -0.470 108.423 108.800 0.155 0.000 2.428 553 G HA2 0.482 4.444 3.960 0.002 0.000 0.305 553 G HA3 0.482 4.444 3.960 0.002 0.000 0.305 553 G C -2.015 173.025 174.900 0.233 0.000 1.260 553 G CA -0.549 44.674 45.100 0.205 0.000 0.853 553 G HN 0.329 nan 8.290 nan 0.000 0.480 554 I N 0.979 121.729 120.570 0.300 0.000 2.339 554 I HA 0.484 4.656 4.170 0.002 0.000 0.290 554 I C -1.039 175.398 176.117 0.534 0.000 0.994 554 I CA -0.754 60.707 61.300 0.268 0.000 1.191 554 I CB 1.220 39.302 38.000 0.137 0.000 1.343 554 I HN 0.283 nan 8.210 nan 0.000 0.458 555 Y N 5.670 126.028 120.300 0.097 0.000 2.334 555 Y HA 0.477 5.028 4.550 0.002 0.000 0.328 555 Y C -0.344 175.679 175.900 0.204 0.000 1.130 555 Y CA -1.051 57.184 58.100 0.225 0.000 1.163 555 Y CB 0.704 39.309 38.460 0.242 0.000 1.207 555 Y HN 0.356 nan 8.280 nan 0.000 0.471 556 Y N 2.083 122.559 120.300 0.292 0.000 2.387 556 Y HA 0.545 5.096 4.550 0.002 0.000 0.330 556 Y C -0.617 175.468 175.900 0.309 0.000 1.133 556 Y CA -1.168 57.083 58.100 0.252 0.000 1.152 556 Y CB 1.148 39.652 38.460 0.072 0.000 1.215 556 Y HN 0.523 nan 8.280 nan 0.000 0.466 557 Y N -0.404 119.966 120.300 0.118 0.000 2.655 557 Y HA 0.338 4.889 4.550 0.002 0.000 0.336 557 Y C -0.646 175.287 175.900 0.055 0.000 1.154 557 Y CA -1.668 56.474 58.100 0.070 0.000 1.055 557 Y CB 1.956 40.433 38.460 0.028 0.000 1.295 557 Y HN 0.286 nan 8.280 nan 0.000 0.465 558 K N 1.657 122.184 120.400 0.212 0.000 2.248 558 K HA 0.157 4.478 4.320 0.002 0.000 0.281 558 K C -0.252 176.412 176.600 0.108 0.000 1.054 558 K CA -0.438 55.921 56.287 0.121 0.000 0.903 558 K CB 0.524 33.062 32.500 0.064 0.000 1.077 558 K HN 0.569 nan 8.250 nan 0.000 0.474 559 N N 2.808 121.553 118.700 0.075 0.000 3.059 559 N HA -0.068 4.673 4.740 0.002 0.000 0.321 559 N C 0.261 175.781 175.510 0.016 0.000 1.224 559 N CA 0.150 53.224 53.050 0.040 0.000 1.197 559 N CB -0.141 38.385 38.487 0.064 0.000 1.453 559 N HN 0.571 nan 8.380 nan 0.000 0.544 560 S N -0.294 115.419 115.700 0.022 0.000 2.562 560 S HA 0.001 4.472 4.470 0.002 0.000 0.221 560 S C 0.956 175.411 174.600 -0.242 0.000 0.975 560 S CA 0.237 58.371 58.200 -0.110 0.000 0.918 560 S CB -0.226 62.861 63.200 -0.189 0.000 0.772 560 S HN 0.431 nan 8.310 nan 0.000 0.531 561 Y N -0.459 119.609 120.300 -0.387 0.000 2.539 561 Y HA 0.361 4.912 4.550 0.002 0.000 0.284 561 Y C 0.805 176.408 175.900 -0.496 0.000 1.134 561 Y CA -0.766 56.993 58.100 -0.569 0.000 1.251 561 Y CB -0.100 37.729 38.460 -1.052 0.000 1.260 561 Y HN 0.331 nan 8.280 nan 0.000 0.528 562 W N 2.723 124.129 121.300 0.177 0.000 1.864 562 W HA 0.451 5.112 4.660 0.002 0.000 0.296 562 W C -2.542 174.015 176.519 0.063 0.000 0.794 562 W CA -3.028 54.372 57.345 0.092 0.000 2.180 562 W CB -1.271 28.223 29.460 0.056 0.000 2.332 562 W HN -0.015 nan 8.180 nan 0.000 0.417 563 P HA 0.012 nan 4.420 nan 0.000 0.269 563 P C 0.431 177.794 177.300 0.105 0.000 1.211 563 P CA 1.050 64.211 63.100 0.101 0.000 0.781 563 P CB 1.033 32.768 31.700 0.059 0.000 0.877 564 S N 0.000 115.747 115.700 0.079 0.000 2.498 564 S HA 0.000 4.471 4.470 0.002 0.000 0.327 564 S CA 0.000 58.240 58.200 0.067 0.000 1.107 564 S CB 0.000 63.239 63.200 0.066 0.000 0.593 564 S HN 0.000 nan 8.310 nan 0.000 0.517