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 2grr_1_B DATA FIRST_RESID 431 DATA SEQUENCE PADVSTFLAF PSPEKLLRLG PKSSVLIAQQ TDTSDPEKVV SAFLKVSSVF DATA SEQUENCE KDEATVRMAV QDAVDALMQK AFNSSSFNSN TFLTRLLVHM GLLKSEDKVK DATA SEQUENCE AIANLYGPLM ALNHMVQQDY FPKALAPLLL AFVTKPNSAL ESCSFARHSL DATA SEQUENCE LQTLYKV 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 431 P HA 0.000 nan 4.420 nan 0.000 0.216 431 P C 0.000 177.307 177.300 0.011 0.000 1.155 431 P CA 0.000 63.101 63.100 0.001 0.000 0.800 431 P CB 0.000 31.700 31.700 0.000 0.000 0.726 432 A N 0.252 123.080 122.820 0.014 0.000 2.530 432 A HA 0.852 5.113 4.320 -0.099 0.000 0.288 432 A C -1.687 175.919 177.584 0.036 0.000 1.172 432 A CA -0.251 51.807 52.037 0.036 0.000 0.733 432 A CB 1.491 20.521 19.000 0.049 0.000 1.320 432 A HN 0.744 nan 8.150 nan 0.000 0.419 433 D N -1.564 118.876 120.400 0.066 0.000 2.490 433 D HA 0.496 5.077 4.640 -0.099 0.000 0.232 433 D C 0.451 176.814 176.300 0.104 0.000 1.053 433 D CA -0.545 53.492 54.000 0.063 0.000 0.914 433 D CB 1.255 42.089 40.800 0.056 0.000 1.431 433 D HN 0.144 nan 8.370 nan 0.000 0.483 434 V N 1.055 121.020 119.914 0.085 0.000 2.343 434 V HA -0.232 3.829 4.120 -0.099 0.000 0.247 434 V C 2.204 178.393 176.094 0.159 0.000 1.051 434 V CA 2.195 64.574 62.300 0.131 0.000 1.036 434 V CB -0.796 31.074 31.823 0.077 0.000 0.654 434 V HN 0.697 nan 8.190 nan 0.000 0.451 435 S N -0.196 115.561 115.700 0.096 0.000 2.356 435 S HA -0.208 4.203 4.470 -0.099 0.000 0.223 435 S C 2.098 176.740 174.600 0.070 0.000 1.032 435 S CA 2.013 60.250 58.200 0.062 0.000 1.005 435 S CB -0.466 62.760 63.200 0.043 0.000 0.867 435 S HN 0.690 nan 8.310 nan 0.000 0.449 436 T N 1.797 116.429 114.554 0.129 0.000 2.788 436 T HA -0.050 4.241 4.350 -0.099 0.000 0.268 436 T C 1.434 176.263 174.700 0.214 0.000 1.044 436 T CA 1.143 63.362 62.100 0.198 0.000 1.139 436 T CB -0.397 68.590 68.868 0.197 0.000 0.867 436 T HN 0.437 nan 8.240 nan 0.000 0.454 437 F N 1.911 121.905 119.950 0.073 0.000 2.102 437 F HA 0.019 4.486 4.527 -0.099 0.000 0.298 437 F C 1.851 177.662 175.800 0.019 0.000 1.105 437 F CA 1.069 59.103 58.000 0.056 0.000 1.239 437 F CB -0.594 38.421 39.000 0.026 0.000 0.991 437 F HN 0.036 nan 8.300 nan 0.000 0.474 438 L N 0.024 121.123 121.223 -0.206 0.000 2.131 438 L HA -0.171 4.110 4.340 -0.099 0.000 0.210 438 L C 2.782 179.430 176.870 -0.369 0.000 1.092 438 L CA 1.063 55.703 54.840 -0.332 0.000 0.759 438 L CB -1.217 40.780 42.059 -0.102 0.000 0.903 438 L HN 0.291 nan 8.230 nan 0.000 0.435 439 A N 0.038 122.645 122.820 -0.355 0.000 1.873 439 A HA -0.083 4.178 4.320 -0.099 0.000 0.215 439 A C 0.697 177.698 177.584 -0.971 0.000 1.186 439 A CA 1.179 52.800 52.037 -0.693 0.000 0.616 439 A CB -0.282 18.238 19.000 -0.800 0.000 0.823 439 A HN 0.362 nan 8.150 nan 0.000 0.442 440 F N -0.523 119.336 119.950 -0.152 0.000 2.769 440 F HA 0.381 4.850 4.527 -0.096 0.000 0.358 440 F C -2.926 172.749 175.800 -0.209 0.000 1.285 440 F CA -2.723 55.195 58.000 -0.136 0.000 1.199 440 F CB 0.851 39.812 39.000 -0.064 0.000 1.558 440 F HN -0.097 nan 8.300 nan 0.000 0.583 441 P HA 0.217 nan 4.420 nan 0.000 0.268 441 P C -0.245 177.023 177.300 -0.054 0.000 1.204 441 P CA 0.113 62.944 63.100 -0.447 0.000 0.768 441 P CB 1.198 32.566 31.700 -0.553 0.000 0.842 442 S N 1.977 117.763 115.700 0.143 0.000 2.547 442 S HA 0.499 4.910 4.470 -0.099 0.000 0.270 442 S C -2.574 172.171 174.600 0.242 0.000 1.150 442 S CA -1.469 56.830 58.200 0.166 0.000 0.850 442 S CB 1.614 64.888 63.200 0.123 0.000 1.118 442 S HN 0.019 nan 8.310 nan 0.000 0.461 443 P HA -0.073 nan 4.420 nan 0.000 0.215 443 P C 0.960 178.295 177.300 0.059 0.000 1.153 443 P CA 1.452 64.605 63.100 0.089 0.000 0.853 443 P CB 0.056 31.777 31.700 0.036 0.000 0.788 444 E N -0.132 120.104 120.200 0.060 0.000 2.051 444 E HA -0.164 4.127 4.350 -0.099 0.000 0.192 444 E C 1.857 178.486 176.600 0.049 0.000 0.991 444 E CA 1.302 57.725 56.400 0.037 0.000 0.799 444 E CB -0.742 28.978 29.700 0.034 0.000 0.748 444 E HN 0.261 nan 8.360 nan 0.000 0.449 445 K N -0.003 120.470 120.400 0.123 0.000 2.097 445 K HA -0.118 4.143 4.320 -0.099 0.000 0.206 445 K C 2.049 178.664 176.600 0.024 0.000 1.049 445 K CA 0.836 57.221 56.287 0.163 0.000 0.933 445 K CB -0.221 32.494 32.500 0.358 0.000 0.717 445 K HN 0.057 nan 8.250 nan 0.000 0.442 446 L N 1.458 122.631 121.223 -0.083 0.000 2.017 446 L HA -0.142 4.138 4.340 -0.099 0.000 0.208 446 L C 1.847 178.560 176.870 -0.260 0.000 1.073 446 L CA 1.563 56.110 54.840 -0.488 0.000 0.745 446 L CB -0.377 41.436 42.059 -0.411 0.000 0.894 446 L HN 0.113 nan 8.230 nan 0.000 0.432 447 L N -0.869 120.276 121.223 -0.130 0.000 2.131 447 L HA -0.169 4.112 4.340 -0.099 0.000 0.210 447 L C 2.656 179.480 176.870 -0.077 0.000 1.092 447 L CA 1.079 55.862 54.840 -0.094 0.000 0.759 447 L CB -0.509 41.514 42.059 -0.059 0.000 0.903 447 L HN 0.238 nan 8.230 nan 0.000 0.435 448 R N -0.039 120.427 120.500 -0.058 0.000 2.237 448 R HA -0.075 4.206 4.340 -0.099 0.000 0.219 448 R C 2.142 178.413 176.300 -0.049 0.000 1.080 448 R CA 0.717 56.795 56.100 -0.036 0.000 0.995 448 R CB -0.223 30.073 30.300 -0.006 0.000 0.875 448 R HN 0.362 nan 8.270 nan 0.000 0.462 449 L N -0.003 121.165 121.223 -0.091 0.000 2.353 449 L HA -0.050 4.231 4.340 -0.099 0.000 0.220 449 L C 1.032 177.858 176.870 -0.073 0.000 1.133 449 L CA 0.687 55.471 54.840 -0.094 0.000 0.798 449 L CB -0.475 41.480 42.059 -0.172 0.000 0.922 449 L HN 0.422 nan 8.230 nan 0.000 0.445 450 G N -0.883 107.875 108.800 -0.070 0.000 2.603 450 G HA2 -0.155 3.746 3.960 -0.099 0.000 0.686 450 G HA3 -0.155 3.746 3.960 -0.099 0.000 0.686 450 G C -2.217 172.648 174.900 -0.057 0.000 1.286 450 G CA -0.296 44.772 45.100 -0.053 0.000 0.871 450 G HN -0.050 nan 8.290 nan 0.000 0.568 451 P HA -0.007 nan 4.420 nan 0.000 0.225 451 P C 0.832 178.108 177.300 -0.040 0.000 1.148 451 P CA 1.233 64.309 63.100 -0.039 0.000 0.779 451 P CB 0.017 31.700 31.700 -0.029 0.000 0.780 452 K N -0.075 120.300 120.400 -0.042 0.000 2.440 452 K HA 0.137 4.398 4.320 -0.099 0.000 0.206 452 K C 1.875 178.443 176.600 -0.053 0.000 1.025 452 K CA 0.151 56.414 56.287 -0.039 0.000 1.135 452 K CB 0.076 32.558 32.500 -0.031 0.000 0.856 452 K HN 0.080 nan 8.250 nan 0.000 0.502 453 S N 0.783 116.439 115.700 -0.074 0.000 2.387 453 S HA -0.269 4.142 4.470 -0.099 0.000 0.230 453 S C 2.169 176.711 174.600 -0.096 0.000 1.035 453 S CA 1.885 60.021 58.200 -0.107 0.000 1.014 453 S CB -0.534 62.570 63.200 -0.160 0.000 0.836 453 S HN 0.381 nan 8.310 nan 0.000 0.466 454 S N 1.955 117.611 115.700 -0.073 0.000 2.359 454 S HA -0.084 4.327 4.470 -0.099 0.000 0.224 454 S C 1.880 176.452 174.600 -0.046 0.000 1.035 454 S CA 1.230 59.398 58.200 -0.054 0.000 1.018 454 S CB -1.212 61.969 63.200 -0.031 0.000 0.876 454 S HN 0.431 nan 8.310 nan 0.000 0.448 455 V N 2.449 122.338 119.914 -0.041 0.000 2.427 455 V HA -0.088 3.973 4.120 -0.099 0.000 0.248 455 V C 2.569 178.639 176.094 -0.039 0.000 1.051 455 V CA 1.622 63.899 62.300 -0.038 0.000 1.048 455 V CB -0.989 30.816 31.823 -0.030 0.000 0.666 455 V HN 0.451 nan 8.190 nan 0.000 0.456 456 L N -0.646 120.552 121.223 -0.041 0.000 2.046 456 L HA -0.159 4.122 4.340 -0.099 0.000 0.208 456 L C 2.402 179.255 176.870 -0.028 0.000 1.077 456 L CA 1.630 56.449 54.840 -0.034 0.000 0.747 456 L CB -0.533 41.503 42.059 -0.039 0.000 0.896 456 L HN 0.259 nan 8.230 nan 0.000 0.432 457 I N 0.035 120.584 120.570 -0.035 0.000 2.226 457 I HA -0.284 3.827 4.170 -0.099 0.000 0.245 457 I C 2.811 178.918 176.117 -0.017 0.000 1.100 457 I CA 1.236 62.530 61.300 -0.010 0.000 1.374 457 I CB -0.433 37.561 38.000 -0.011 0.000 1.057 457 I HN 0.209 nan 8.210 nan 0.000 0.413 458 A N -0.045 122.750 122.820 -0.040 0.000 1.898 458 A HA -0.262 3.999 4.320 -0.099 0.000 0.216 458 A C 2.323 179.873 177.584 -0.056 0.000 1.181 458 A CA 1.579 53.577 52.037 -0.065 0.000 0.620 458 A CB -0.689 18.259 19.000 -0.086 0.000 0.819 458 A HN 0.492 nan 8.150 nan 0.000 0.442 459 Q N -1.019 118.755 119.800 -0.043 0.000 2.124 459 Q HA -0.203 4.078 4.340 -0.099 0.000 0.202 459 Q C 1.329 177.314 176.000 -0.024 0.000 0.977 459 Q CA 1.487 57.270 55.803 -0.034 0.000 0.850 459 Q CB -0.058 28.663 28.738 -0.027 0.000 0.901 459 Q HN 0.580 nan 8.270 nan 0.000 0.429 460 Q N -0.075 119.716 119.800 -0.015 0.000 2.320 460 Q HA 0.121 4.402 4.340 -0.099 0.000 0.201 460 Q C -0.249 175.750 176.000 -0.002 0.000 0.910 460 Q CA 0.338 56.139 55.803 -0.004 0.000 0.946 460 Q CB 1.107 29.850 28.738 0.009 0.000 1.062 460 Q HN 0.132 nan 8.270 nan 0.000 0.503 461 T N 1.378 115.923 114.554 -0.014 0.000 2.824 461 T HA 0.117 4.408 4.350 -0.099 0.000 0.280 461 T C -0.443 174.243 174.700 -0.023 0.000 0.995 461 T CA -0.621 61.471 62.100 -0.013 0.000 1.009 461 T CB 1.408 70.265 68.868 -0.019 0.000 0.955 461 T HN -0.060 nan 8.240 nan 0.000 0.452 462 D N 2.651 123.047 120.400 -0.007 0.000 2.416 462 D HA 0.058 4.638 4.640 -0.099 0.000 0.240 462 D C 1.476 177.777 176.300 0.002 0.000 1.250 462 D CA -0.267 53.732 54.000 -0.001 0.000 0.967 462 D CB 0.318 41.126 40.800 0.013 0.000 1.059 462 D HN 0.575 nan 8.370 nan 0.000 0.512 463 T N -0.611 113.919 114.554 -0.040 0.000 3.163 463 T HA -0.108 4.182 4.350 -0.099 0.000 0.260 463 T C 1.613 176.329 174.700 0.028 0.000 1.156 463 T CA 0.586 62.631 62.100 -0.091 0.000 1.072 463 T CB -0.254 68.468 68.868 -0.242 0.000 0.937 463 T HN 0.234 nan 8.240 nan 0.000 0.528 464 S N 0.023 115.768 115.700 0.075 0.000 2.558 464 S HA 0.059 4.470 4.470 -0.099 0.000 0.217 464 S C 0.428 175.127 174.600 0.164 0.000 0.975 464 S CA -0.284 57.996 58.200 0.133 0.000 0.912 464 S CB -0.126 63.116 63.200 0.070 0.000 0.776 464 S HN 0.448 nan 8.310 nan 0.000 0.526 465 D N 1.824 122.319 120.400 0.158 0.000 2.441 465 D HA 0.421 5.001 4.640 -0.099 0.000 0.231 465 D C -2.166 174.256 176.300 0.202 0.000 1.073 465 D CA -2.386 51.692 54.000 0.130 0.000 0.850 465 D CB 2.004 42.850 40.800 0.077 0.000 1.062 465 D HN -0.066 nan 8.370 nan 0.000 0.524 466 P HA -0.160 nan 4.420 nan 0.000 0.216 466 P C 1.061 178.488 177.300 0.211 0.000 1.150 466 P CA 1.003 64.232 63.100 0.216 0.000 0.843 466 P CB 0.520 32.185 31.700 -0.058 0.000 0.787 467 E N 0.204 120.469 120.200 0.109 0.000 2.077 467 E HA -0.185 4.106 4.350 -0.099 0.000 0.193 467 E C 1.758 178.390 176.600 0.054 0.000 0.989 467 E CA 1.500 57.944 56.400 0.073 0.000 0.800 467 E CB -0.477 29.258 29.700 0.059 0.000 0.746 467 E HN 0.118 nan 8.360 nan 0.000 0.452 468 K N -0.468 119.976 120.400 0.073 0.000 2.155 468 K HA -0.043 4.218 4.320 -0.099 0.000 0.203 468 K C 2.040 178.690 176.600 0.082 0.000 1.052 468 K CA 1.092 57.409 56.287 0.051 0.000 0.948 468 K CB 0.092 32.618 32.500 0.043 0.000 0.728 468 K HN 0.061 nan 8.250 nan 0.000 0.448 469 V N 0.959 120.965 119.914 0.154 0.000 2.379 469 V HA -0.186 3.875 4.120 -0.099 0.000 0.245 469 V C 2.259 178.539 176.094 0.311 0.000 1.044 469 V CA 1.267 63.673 62.300 0.177 0.000 1.036 469 V CB -0.224 31.698 31.823 0.165 0.000 0.664 469 V HN 0.043 nan 8.190 nan 0.000 0.453 470 V N -0.294 119.813 119.914 0.322 0.000 2.343 470 V HA -0.266 3.795 4.120 -0.099 0.000 0.247 470 V C 2.690 178.849 176.094 0.107 0.000 1.051 470 V CA 2.401 64.832 62.300 0.217 0.000 1.036 470 V CB -0.628 31.174 31.823 -0.035 0.000 0.654 470 V HN 0.619 nan 8.190 nan 0.000 0.451 471 S N -0.224 115.465 115.700 -0.018 0.000 2.359 471 S HA -0.214 4.197 4.470 -0.099 0.000 0.224 471 S C 2.146 176.747 174.600 0.003 0.000 1.035 471 S CA 1.801 59.954 58.200 -0.077 0.000 1.018 471 S CB -0.368 62.775 63.200 -0.095 0.000 0.876 471 S HN 0.620 nan 8.310 nan 0.000 0.448 472 A N 0.557 123.413 122.820 0.059 0.000 1.902 472 A HA 0.001 4.262 4.320 -0.099 0.000 0.217 472 A C 2.004 179.657 177.584 0.115 0.000 1.181 472 A CA 1.651 53.733 52.037 0.074 0.000 0.623 472 A CB -1.121 17.926 19.000 0.078 0.000 0.818 472 A HN 0.686 nan 8.150 nan 0.000 0.443 473 F N 0.658 120.651 119.950 0.071 0.000 2.095 473 F HA -0.167 4.303 4.527 -0.096 0.000 0.298 473 F C 1.878 177.728 175.800 0.083 0.000 1.104 473 F CA 1.875 59.938 58.000 0.105 0.000 1.232 473 F CB -0.302 38.820 39.000 0.204 0.000 0.987 473 F HN 0.141 nan 8.300 nan 0.000 0.475 474 L N -0.049 121.169 121.223 -0.007 0.000 2.093 474 L HA -0.193 4.088 4.340 -0.099 0.000 0.208 474 L C 2.448 179.232 176.870 -0.144 0.000 1.085 474 L CA 1.430 56.198 54.840 -0.120 0.000 0.755 474 L CB -0.637 41.431 42.059 0.015 0.000 0.904 474 L HN 0.088 nan 8.230 nan 0.000 0.435 475 K N -0.447 119.890 120.400 -0.105 0.000 2.057 475 K HA -0.121 4.140 4.320 -0.099 0.000 0.206 475 K C 2.046 178.594 176.600 -0.085 0.000 1.050 475 K CA 1.094 57.299 56.287 -0.137 0.000 0.935 475 K CB -0.178 32.213 32.500 -0.183 0.000 0.715 475 K HN 0.062 nan 8.250 nan 0.000 0.439 476 V N 1.603 121.522 119.914 0.008 0.000 2.295 476 V HA -0.256 3.804 4.120 -0.099 0.000 0.246 476 V C 2.383 178.491 176.094 0.023 0.000 1.049 476 V CA 2.248 64.641 62.300 0.156 0.000 1.024 476 V CB -0.521 31.367 31.823 0.108 0.000 0.648 476 V HN 0.444 nan 8.190 nan 0.000 0.447 477 S N 0.910 116.485 115.700 -0.208 0.000 2.447 477 S HA -0.172 4.239 4.470 -0.099 0.000 0.233 477 S C 2.063 176.634 174.600 -0.047 0.000 1.006 477 S CA 1.370 59.442 58.200 -0.213 0.000 0.957 477 S CB -0.670 62.192 63.200 -0.564 0.000 0.773 477 S HN 0.738 nan 8.310 nan 0.000 0.507 478 S N 1.866 117.542 115.700 -0.040 0.000 2.442 478 S HA -0.060 4.351 4.470 -0.099 0.000 0.236 478 S C 1.647 176.305 174.600 0.097 0.000 1.007 478 S CA 0.796 59.009 58.200 0.022 0.000 0.965 478 S CB -0.916 62.274 63.200 -0.017 0.000 0.773 478 S HN 1.031 nan 8.310 nan 0.000 0.504 479 V N -2.244 117.746 119.914 0.127 0.000 3.596 479 V HA 0.469 4.530 4.120 -0.099 0.000 0.289 479 V C 0.444 176.634 176.094 0.159 0.000 1.336 479 V CA -0.951 61.440 62.300 0.152 0.000 1.137 479 V CB -1.615 30.327 31.823 0.198 0.000 0.966 479 V HN 0.361 nan 8.190 nan 0.000 0.428 480 F N 3.094 123.068 119.950 0.041 0.000 2.608 480 F HA 0.426 4.895 4.527 -0.096 0.000 0.380 480 F C 0.407 176.288 175.800 0.136 0.000 1.083 480 F CA 0.613 58.629 58.000 0.028 0.000 1.266 480 F CB 0.275 39.224 39.000 -0.086 0.000 1.076 480 F HN 0.061 nan 8.300 nan 0.000 0.574 481 K N 4.269 124.378 120.400 -0.484 0.000 2.502 481 K HA 0.150 4.411 4.320 -0.099 0.000 0.257 481 K C -1.487 174.838 176.600 -0.458 0.000 0.938 481 K CA -0.813 55.373 56.287 -0.169 0.000 0.819 481 K CB 1.652 34.095 32.500 -0.096 0.000 1.333 481 K HN 0.471 nan 8.250 nan 0.000 0.434 482 D N 2.593 122.963 120.400 -0.050 0.000 2.619 482 D HA 0.029 4.610 4.640 -0.099 0.000 0.224 482 D C -0.689 175.579 176.300 -0.054 0.000 1.133 482 D CA 0.387 54.386 54.000 -0.001 0.000 1.017 482 D CB 0.208 41.143 40.800 0.225 0.000 1.077 482 D HN 0.280 nan 8.370 nan 0.000 0.503 483 E N 1.085 121.197 120.200 -0.147 0.000 2.290 483 E HA 0.361 4.652 4.350 -0.099 0.000 0.274 483 E C 0.344 176.872 176.600 -0.120 0.000 0.889 483 E CA -0.639 55.700 56.400 -0.101 0.000 0.760 483 E CB 1.784 31.429 29.700 -0.091 0.000 1.206 483 E HN 0.111 nan 8.360 nan 0.000 0.419 484 A N 3.372 126.149 122.820 -0.072 0.000 1.882 484 A HA -0.331 3.930 4.320 -0.099 0.000 0.220 484 A C 1.945 179.481 177.584 -0.080 0.000 1.253 484 A CA 3.741 55.741 52.037 -0.062 0.000 0.664 484 A CB -1.630 17.349 19.000 -0.036 0.000 0.838 484 A HN 0.833 nan 8.150 nan 0.000 0.460 485 T N -2.780 111.730 114.554 -0.075 0.000 2.746 485 T HA -0.105 4.186 4.350 -0.099 0.000 0.267 485 T C 1.678 176.316 174.700 -0.104 0.000 1.039 485 T CA 1.824 63.879 62.100 -0.076 0.000 1.142 485 T CB -0.877 67.955 68.868 -0.060 0.000 0.866 485 T HN 0.152 nan 8.240 nan 0.000 0.444 486 V N 1.683 121.516 119.914 -0.135 0.000 2.379 486 V HA -0.031 4.030 4.120 -0.099 0.000 0.245 486 V C 2.965 178.906 176.094 -0.254 0.000 1.044 486 V CA 1.870 64.067 62.300 -0.173 0.000 1.036 486 V CB -0.824 30.890 31.823 -0.182 0.000 0.664 486 V HN 0.468 nan 8.190 nan 0.000 0.453 487 R N -0.057 120.236 120.500 -0.346 0.000 2.083 487 R HA -0.218 4.063 4.340 -0.099 0.000 0.237 487 R C 2.376 178.582 176.300 -0.157 0.000 1.137 487 R CA 2.327 58.191 56.100 -0.393 0.000 0.951 487 R CB -0.325 29.796 30.300 -0.297 0.000 0.851 487 R HN 0.499 nan 8.270 nan 0.000 0.434 488 M N -0.045 119.483 119.600 -0.120 0.000 2.117 488 M HA -0.126 4.295 4.480 -0.099 0.000 0.262 488 M C 2.157 178.408 176.300 -0.083 0.000 1.065 488 M CA 2.048 57.296 55.300 -0.086 0.000 1.114 488 M CB -0.122 32.442 32.600 -0.060 0.000 1.361 488 M HN 0.327 nan 8.290 nan 0.000 0.408 489 A N -0.404 122.361 122.820 -0.091 0.000 1.902 489 A HA -0.120 4.141 4.320 -0.099 0.000 0.217 489 A C 2.030 179.570 177.584 -0.074 0.000 1.181 489 A CA 1.912 53.895 52.037 -0.089 0.000 0.623 489 A CB -1.098 17.837 19.000 -0.109 0.000 0.818 489 A HN 0.426 nan 8.150 nan 0.000 0.443 490 V N -0.063 119.818 119.914 -0.054 0.000 2.307 490 V HA -0.305 3.756 4.120 -0.099 0.000 0.245 490 V C 2.657 178.763 176.094 0.021 0.000 1.045 490 V CA 2.227 64.536 62.300 0.014 0.000 1.024 490 V CB -0.932 30.962 31.823 0.119 0.000 0.651 490 V HN 0.643 nan 8.190 nan 0.000 0.449 491 Q N -0.394 119.382 119.800 -0.039 0.000 2.084 491 Q HA -0.240 4.041 4.340 -0.099 0.000 0.202 491 Q C 2.060 178.034 176.000 -0.042 0.000 0.978 491 Q CA 1.811 57.498 55.803 -0.193 0.000 0.844 491 Q CB -0.288 28.072 28.738 -0.631 0.000 0.898 491 Q HN 0.615 nan 8.270 nan 0.000 0.426 492 D N 0.423 120.806 120.400 -0.028 0.000 2.117 492 D HA -0.119 4.462 4.640 -0.099 0.000 0.197 492 D C 1.761 178.082 176.300 0.035 0.000 0.987 492 D CA 1.334 55.351 54.000 0.028 0.000 0.829 492 D CB -0.191 40.607 40.800 -0.003 0.000 0.961 492 D HN 0.264 nan 8.370 nan 0.000 0.460 493 A N 0.569 123.394 122.820 0.009 0.000 1.898 493 A HA -0.109 4.152 4.320 -0.099 0.000 0.216 493 A C 2.528 180.141 177.584 0.049 0.000 1.181 493 A CA 1.023 53.062 52.037 0.003 0.000 0.620 493 A CB -0.734 18.250 19.000 -0.027 0.000 0.819 493 A HN 0.132 nan 8.150 nan 0.000 0.442 494 V N 0.749 120.729 119.914 0.111 0.000 2.332 494 V HA -0.262 3.799 4.120 -0.099 0.000 0.248 494 V C 2.197 178.394 176.094 0.172 0.000 1.055 494 V CA 2.398 64.830 62.300 0.219 0.000 1.038 494 V CB -0.789 31.241 31.823 0.345 0.000 0.651 494 V HN 0.509 nan 8.190 nan 0.000 0.450 495 D N 0.295 120.820 120.400 0.208 0.000 2.097 495 D HA -0.115 4.466 4.640 -0.099 0.000 0.195 495 D C 2.230 178.461 176.300 -0.115 0.000 0.989 495 D CA 1.675 55.778 54.000 0.173 0.000 0.827 495 D CB -0.383 40.630 40.800 0.354 0.000 0.966 495 D HN 0.440 nan 8.370 nan 0.000 0.456 496 A N 0.739 123.529 122.820 -0.050 0.000 1.902 496 A HA -0.134 4.127 4.320 -0.099 0.000 0.217 496 A C 2.179 179.657 177.584 -0.178 0.000 1.181 496 A CA 1.124 53.101 52.037 -0.100 0.000 0.623 496 A CB -0.756 18.212 19.000 -0.053 0.000 0.818 496 A HN 0.250 nan 8.150 nan 0.000 0.443 497 L N -0.989 120.144 121.223 -0.150 0.000 1.994 497 L HA -0.143 4.138 4.340 -0.099 0.000 0.208 497 L C 2.282 178.927 176.870 -0.375 0.000 1.071 497 L CA 2.173 56.898 54.840 -0.192 0.000 0.745 497 L CB -0.450 41.562 42.059 -0.078 0.000 0.892 497 L HN 0.287 nan 8.230 nan 0.000 0.431 498 M N -0.836 118.497 119.600 -0.444 0.000 2.254 498 M HA -0.140 4.281 4.480 -0.099 0.000 0.265 498 M C 2.223 178.042 176.300 -0.802 0.000 1.066 498 M CA 1.428 56.298 55.300 -0.716 0.000 1.123 498 M CB -1.370 30.960 32.600 -0.450 0.000 1.388 498 M HN 0.542 nan 8.290 nan 0.000 0.425 499 Q N 0.834 120.094 119.800 -0.900 0.000 2.050 499 Q HA -0.218 4.063 4.340 -0.099 0.000 0.202 499 Q C 2.143 177.949 176.000 -0.324 0.000 0.980 499 Q CA 1.759 57.203 55.803 -0.598 0.000 0.840 499 Q CB -0.027 28.477 28.738 -0.389 0.000 0.898 499 Q HN 0.484 nan 8.270 nan 0.000 0.424 500 K N -0.338 119.862 120.400 -0.334 0.000 2.057 500 K HA -0.156 4.105 4.320 -0.099 0.000 0.207 500 K C 1.934 178.302 176.600 -0.387 0.000 1.049 500 K CA 1.198 57.320 56.287 -0.275 0.000 0.931 500 K CB -0.206 32.155 32.500 -0.232 0.000 0.714 500 K HN 0.278 nan 8.250 nan 0.000 0.440 501 A N 0.642 123.080 122.820 -0.637 0.000 1.841 501 A HA -0.080 4.181 4.320 -0.099 0.000 0.214 501 A C 2.011 178.970 177.584 -1.042 0.000 1.195 501 A CA 1.268 52.623 52.037 -1.138 0.000 0.611 501 A CB -0.966 17.057 19.000 -1.629 0.000 0.835 501 A HN 0.384 nan 8.150 nan 0.000 0.443 502 F N 0.421 120.002 119.950 -0.615 0.000 2.171 502 F HA -0.183 4.279 4.527 -0.107 0.000 0.300 502 F C 1.990 177.731 175.800 -0.098 0.000 1.090 502 F CA 0.913 58.778 58.000 -0.225 0.000 1.293 502 F CB -0.175 38.772 39.000 -0.088 0.000 1.013 502 F HN 0.207 nan 8.300 nan 0.000 0.486 503 N N 0.059 118.792 118.700 0.054 0.000 2.550 503 N HA -0.089 4.592 4.740 -0.099 0.000 0.186 503 N C 0.472 176.000 175.510 0.029 0.000 1.110 503 N CA 0.347 53.423 53.050 0.043 0.000 0.912 503 N CB -0.199 38.295 38.487 0.011 0.000 0.968 503 N HN -0.050 nan 8.380 nan 0.000 0.448 504 S N 0.101 115.812 115.700 0.018 0.000 2.474 504 S HA 0.138 4.549 4.470 -0.099 0.000 0.276 504 S C 1.359 176.026 174.600 0.113 0.000 1.227 504 S CA -0.596 57.633 58.200 0.049 0.000 1.050 504 S CB 0.497 63.722 63.200 0.042 0.000 0.939 504 S HN 0.349 nan 8.310 nan 0.000 0.490 505 S N 3.592 119.339 115.700 0.078 0.000 2.469 505 S HA -0.111 4.300 4.470 -0.099 0.000 0.238 505 S C 1.653 176.305 174.600 0.087 0.000 0.998 505 S CA 1.103 59.348 58.200 0.075 0.000 0.957 505 S CB -0.499 62.728 63.200 0.045 0.000 0.764 505 S HN 0.860 nan 8.310 nan 0.000 0.514 506 S N -0.104 115.657 115.700 0.101 0.000 2.524 506 S HA 0.277 4.688 4.470 -0.099 0.000 0.216 506 S C 0.190 174.868 174.600 0.130 0.000 0.987 506 S CA -0.694 57.560 58.200 0.091 0.000 0.909 506 S CB -0.680 62.563 63.200 0.072 0.000 0.781 506 S HN 0.422 nan 8.310 nan 0.000 0.521 507 F N 4.334 124.296 119.950 0.020 0.000 2.543 507 F HA 0.368 4.844 4.527 -0.085 0.000 0.375 507 F C 0.393 176.227 175.800 0.057 0.000 1.075 507 F CA -1.005 57.010 58.000 0.025 0.000 1.225 507 F CB 0.340 39.343 39.000 0.005 0.000 1.099 507 F HN 0.064 nan 8.300 nan 0.000 0.561 508 N N 4.227 122.626 118.700 -0.503 0.000 2.482 508 N HA 0.021 4.702 4.740 -0.099 0.000 0.242 508 N C 0.541 175.818 175.510 -0.388 0.000 1.100 508 N CA 0.214 53.069 53.050 -0.326 0.000 0.946 508 N CB 0.950 39.291 38.487 -0.242 0.000 1.227 508 N HN 0.700 nan 8.380 nan 0.000 0.508 509 S N 2.909 118.594 115.700 -0.025 0.000 2.399 509 S HA -0.077 4.334 4.470 -0.099 0.000 0.231 509 S C 1.506 176.228 174.600 0.203 0.000 1.022 509 S CA 0.675 59.038 58.200 0.273 0.000 0.983 509 S CB 0.064 63.452 63.200 0.313 0.000 0.803 509 S HN 0.619 nan 8.310 nan 0.000 0.480 510 N N 1.300 120.033 118.700 0.055 0.000 2.188 510 N HA -0.042 4.639 4.740 -0.099 0.000 0.184 510 N C 1.739 177.247 175.510 -0.003 0.000 1.018 510 N CA 1.361 54.428 53.050 0.028 0.000 0.858 510 N CB -0.782 37.700 38.487 -0.008 0.000 0.989 510 N HN 0.341 nan 8.380 nan 0.000 0.426 511 T N 1.149 115.673 114.554 -0.050 0.000 2.746 511 T HA -0.098 4.193 4.350 -0.099 0.000 0.267 511 T C 1.645 176.316 174.700 -0.048 0.000 1.039 511 T CA 0.637 62.691 62.100 -0.076 0.000 1.142 511 T CB -0.413 68.380 68.868 -0.124 0.000 0.866 511 T HN 0.218 nan 8.240 nan 0.000 0.444 512 F N 1.704 121.569 119.950 -0.142 0.000 2.095 512 F HA -0.055 4.425 4.527 -0.079 0.000 0.298 512 F C 2.034 177.848 175.800 0.022 0.000 1.104 512 F CA 1.011 58.992 58.000 -0.031 0.000 1.232 512 F CB -0.515 38.540 39.000 0.092 0.000 0.987 512 F HN 0.026 nan 8.300 nan 0.000 0.475 513 L N -0.225 120.976 121.223 -0.036 0.000 2.017 513 L HA -0.221 4.060 4.340 -0.099 0.000 0.208 513 L C 2.270 179.000 176.870 -0.234 0.000 1.073 513 L CA 2.306 57.061 54.840 -0.142 0.000 0.745 513 L CB -1.022 41.078 42.059 0.068 0.000 0.894 513 L HN 0.250 nan 8.230 nan 0.000 0.432 514 T N -0.328 114.121 114.554 -0.175 0.000 2.684 514 T HA -0.171 4.119 4.350 -0.099 0.000 0.267 514 T C 1.929 176.509 174.700 -0.200 0.000 1.036 514 T CA 1.076 63.055 62.100 -0.201 0.000 1.148 514 T CB -0.095 68.687 68.868 -0.144 0.000 0.863 514 T HN 0.255 nan 8.240 nan 0.000 0.436 515 R N 0.755 121.154 120.500 -0.168 0.000 2.148 515 R HA 0.095 4.376 4.340 -0.099 0.000 0.227 515 R C 2.316 178.574 176.300 -0.070 0.000 1.103 515 R CA 0.574 56.624 56.100 -0.084 0.000 0.983 515 R CB -1.191 29.102 30.300 -0.011 0.000 0.874 515 R HN 0.338 nan 8.270 nan 0.000 0.451 516 L N 0.883 121.931 121.223 -0.291 0.000 2.027 516 L HA -0.078 4.203 4.340 -0.099 0.000 0.206 516 L C 2.078 178.877 176.870 -0.119 0.000 1.074 516 L CA 1.561 56.237 54.840 -0.273 0.000 0.745 516 L CB -0.506 41.208 42.059 -0.576 0.000 0.898 516 L HN 0.050 nan 8.230 nan 0.000 0.433 517 L N -1.677 119.439 121.223 -0.180 0.000 2.083 517 L HA -0.197 4.084 4.340 -0.099 0.000 0.209 517 L C 2.439 179.233 176.870 -0.127 0.000 1.083 517 L CA 0.950 55.692 54.840 -0.163 0.000 0.752 517 L CB -0.698 41.158 42.059 -0.338 0.000 0.899 517 L HN 0.138 nan 8.230 nan 0.000 0.433 518 V N -0.829 118.994 119.914 -0.151 0.000 2.295 518 V HA -0.304 3.757 4.120 -0.099 0.000 0.246 518 V C 2.475 178.467 176.094 -0.170 0.000 1.049 518 V CA 1.688 63.885 62.300 -0.171 0.000 1.024 518 V CB -0.742 30.947 31.823 -0.223 0.000 0.648 518 V HN 0.465 nan 8.190 nan 0.000 0.447 519 H N -1.058 117.973 119.070 -0.065 0.000 2.491 519 H HA 0.026 4.525 4.556 -0.094 0.000 0.290 519 H C 2.106 177.427 175.328 -0.013 0.000 1.050 519 H CA 1.294 57.322 56.048 -0.033 0.000 1.309 519 H CB 0.010 29.756 29.762 -0.026 0.000 1.392 519 H HN 0.390 nan 8.280 nan 0.000 0.554 520 M N -0.772 118.874 119.600 0.077 0.000 2.561 520 M HA 0.102 4.522 4.480 -0.099 0.000 0.238 520 M C 1.174 177.497 176.300 0.038 0.000 1.131 520 M CA 0.507 55.845 55.300 0.063 0.000 1.046 520 M CB 0.750 33.387 32.600 0.061 0.000 1.532 520 M HN 0.319 nan 8.290 nan 0.000 0.497 521 G N 0.971 109.776 108.800 0.009 0.000 2.160 521 G HA2 -0.247 3.654 3.960 -0.099 0.000 0.251 521 G HA3 -0.247 3.654 3.960 -0.099 0.000 0.251 521 G C 0.483 175.400 174.900 0.029 0.000 1.008 521 G CA 0.058 45.162 45.100 0.006 0.000 0.724 521 G HN 0.500 nan 8.290 nan 0.000 0.514 522 L N -1.587 119.658 121.223 0.037 0.000 2.590 522 L HA 0.538 4.819 4.340 -0.099 0.000 0.227 522 L C 0.716 177.680 176.870 0.156 0.000 1.099 522 L CA 0.085 54.993 54.840 0.113 0.000 0.872 522 L CB 0.378 42.528 42.059 0.151 0.000 1.088 522 L HN 0.285 nan 8.230 nan 0.000 0.479 523 L N 0.695 121.924 121.223 0.010 0.000 2.455 523 L HA 0.374 4.655 4.340 -0.099 0.000 0.264 523 L C -0.240 176.603 176.870 -0.046 0.000 0.968 523 L CA -0.609 54.212 54.840 -0.031 0.000 0.827 523 L CB 1.573 43.450 42.059 -0.303 0.000 1.317 523 L HN 0.045 nan 8.230 nan 0.000 0.407 524 K N 2.192 122.585 120.400 -0.011 0.000 2.120 524 K HA 0.755 5.016 4.320 -0.099 0.000 0.245 524 K C -0.607 175.958 176.600 -0.057 0.000 1.024 524 K CA -0.205 56.065 56.287 -0.028 0.000 0.906 524 K CB 0.979 33.477 32.500 -0.004 0.000 1.051 524 K HN 0.717 nan 8.250 nan 0.000 0.491 525 S N -0.552 115.111 115.700 -0.062 0.000 2.618 525 S HA 0.190 4.601 4.470 -0.099 0.000 0.277 525 S C 0.222 174.792 174.600 -0.051 0.000 1.138 525 S CA -1.017 57.142 58.200 -0.069 0.000 0.844 525 S CB 1.733 64.871 63.200 -0.105 0.000 1.127 525 S HN 0.746 nan 8.310 nan 0.000 0.474 526 E N 0.763 120.937 120.200 -0.044 0.000 2.216 526 E HA -0.034 4.257 4.350 -0.099 0.000 0.192 526 E C 0.001 176.581 176.600 -0.034 0.000 0.988 526 E CA 0.906 57.287 56.400 -0.032 0.000 0.834 526 E CB -0.046 29.639 29.700 -0.026 0.000 0.772 526 E HN 0.796 nan 8.360 nan 0.000 0.479 527 D N 1.115 121.488 120.400 -0.044 0.000 2.277 527 D HA 0.128 4.709 4.640 -0.099 0.000 0.250 527 D C -0.207 176.061 176.300 -0.054 0.000 1.032 527 D CA -0.609 53.367 54.000 -0.041 0.000 0.947 527 D CB 1.375 42.152 40.800 -0.038 0.000 1.159 527 D HN -0.296 nan 8.370 nan 0.000 0.460 528 K N 0.694 121.069 120.400 -0.041 0.000 2.297 528 K HA 0.373 4.634 4.320 -0.099 0.000 0.286 528 K C -0.719 175.847 176.600 -0.056 0.000 1.053 528 K CA -0.559 55.702 56.287 -0.044 0.000 0.940 528 K CB 0.469 32.954 32.500 -0.025 0.000 1.019 528 K HN 0.434 nan 8.250 nan 0.000 0.475 529 V N 0.967 120.832 119.914 -0.082 0.000 2.962 529 V HA 0.606 4.666 4.120 -0.099 0.000 0.313 529 V C -1.021 175.041 176.094 -0.053 0.000 1.099 529 V CA -1.016 61.221 62.300 -0.105 0.000 0.971 529 V CB 1.790 33.427 31.823 -0.309 0.000 1.028 529 V HN 0.783 nan 8.190 nan 0.000 0.430 530 K N 2.753 123.154 120.400 0.001 0.000 2.291 530 K HA 0.772 5.033 4.320 -0.099 0.000 0.242 530 K C 0.142 176.768 176.600 0.043 0.000 1.098 530 K CA 0.030 56.329 56.287 0.020 0.000 1.036 530 K CB 1.032 33.550 32.500 0.030 0.000 1.655 530 K HN 1.156 nan 8.250 nan 0.000 0.432 531 A N 4.890 127.720 122.820 0.016 0.000 2.567 531 A HA 0.117 4.378 4.320 -0.099 0.000 0.240 531 A C 0.737 178.348 177.584 0.045 0.000 1.053 531 A CA -0.607 51.450 52.037 0.033 0.000 0.755 531 A CB -0.374 18.632 19.000 0.009 0.000 0.978 531 A HN 0.924 nan 8.150 nan 0.000 0.507 532 I N 0.055 120.661 120.570 0.061 0.000 2.948 532 I HA 0.275 4.386 4.170 -0.099 0.000 0.290 532 I C 1.153 177.294 176.117 0.041 0.000 1.226 532 I CA 0.238 61.567 61.300 0.047 0.000 1.413 532 I CB 0.432 38.461 38.000 0.048 0.000 1.352 532 I HN 0.594 nan 8.210 nan 0.000 0.597 533 A N 3.674 126.516 122.820 0.037 0.000 1.935 533 A HA 0.007 4.268 4.320 -0.099 0.000 0.214 533 A C 1.035 178.646 177.584 0.046 0.000 1.178 533 A CA 0.834 52.893 52.037 0.036 0.000 0.640 533 A CB -0.420 18.598 19.000 0.030 0.000 0.825 533 A HN 0.841 nan 8.150 nan 0.000 0.447 534 N N 0.095 118.829 118.700 0.056 0.000 2.417 534 N HA 0.449 5.130 4.740 -0.099 0.000 0.274 534 N C -0.029 175.535 175.510 0.091 0.000 0.987 534 N CA -0.338 52.760 53.050 0.080 0.000 0.912 534 N CB 1.222 39.767 38.487 0.097 0.000 1.177 534 N HN 0.158 nan 8.380 nan 0.000 0.490 535 L N 3.064 124.344 121.223 0.094 0.000 2.592 535 L HA 0.070 4.351 4.340 -0.099 0.000 0.227 535 L C 1.399 178.318 176.870 0.081 0.000 1.127 535 L CA -0.064 54.821 54.840 0.076 0.000 0.884 535 L CB -0.398 41.697 42.059 0.059 0.000 1.065 535 L HN 0.578 nan 8.230 nan 0.000 0.457 536 Y N 1.680 121.990 120.300 0.017 0.000 2.053 536 Y HA -0.267 4.224 4.550 -0.098 0.000 0.277 536 Y C 2.287 178.169 175.900 -0.030 0.000 1.159 536 Y CA 1.859 59.969 58.100 0.017 0.000 1.125 536 Y CB -0.641 37.856 38.460 0.062 0.000 0.969 536 Y HN 0.094 nan 8.280 nan 0.000 0.492 537 G N -0.151 108.558 108.800 -0.151 0.000 2.459 537 G HA2 -0.223 3.678 3.960 -0.099 0.000 0.217 537 G HA3 -0.223 3.678 3.960 -0.099 0.000 0.217 537 G C -0.521 174.194 174.900 -0.308 0.000 1.183 537 G CA 1.033 45.976 45.100 -0.261 0.000 0.776 537 G HN 0.384 nan 8.290 nan 0.000 0.552 538 P HA -0.063 nan 4.420 nan 0.000 0.215 538 P C 2.057 179.338 177.300 -0.032 0.000 1.153 538 P CA 0.788 63.845 63.100 -0.071 0.000 0.853 538 P CB -0.110 31.615 31.700 0.042 0.000 0.788 539 L N -2.220 118.934 121.223 -0.116 0.000 2.056 539 L HA -0.157 4.124 4.340 -0.099 0.000 0.207 539 L C 2.416 179.135 176.870 -0.253 0.000 1.078 539 L CA 1.277 56.038 54.840 -0.132 0.000 0.749 539 L CB -0.800 41.187 42.059 -0.121 0.000 0.901 539 L HN -0.003 nan 8.230 nan 0.000 0.433 540 M N -0.520 118.771 119.600 -0.516 0.000 2.175 540 M HA -0.116 4.305 4.480 -0.099 0.000 0.264 540 M C 2.547 178.532 176.300 -0.524 0.000 1.063 540 M CA 1.774 56.630 55.300 -0.739 0.000 1.119 540 M CB -1.334 30.279 32.600 -1.646 0.000 1.377 540 M HN 0.282 nan 8.290 nan 0.000 0.415 541 A N 0.249 122.845 122.820 -0.374 0.000 1.898 541 A HA -0.087 4.173 4.320 -0.099 0.000 0.216 541 A C 2.317 180.015 177.584 0.190 0.000 1.181 541 A CA 1.144 53.160 52.037 -0.034 0.000 0.620 541 A CB -0.847 18.118 19.000 -0.057 0.000 0.819 541 A HN 0.451 nan 8.150 nan 0.000 0.442 542 L N -0.475 120.856 121.223 0.180 0.000 2.083 542 L HA -0.200 4.080 4.340 -0.099 0.000 0.209 542 L C 2.479 179.314 176.870 -0.057 0.000 1.083 542 L CA 1.532 56.431 54.840 0.098 0.000 0.752 542 L CB -0.556 41.541 42.059 0.062 0.000 0.899 542 L HN 0.517 nan 8.230 nan 0.000 0.433 543 N N -0.381 118.267 118.700 -0.085 0.000 2.104 543 N HA -0.280 4.401 4.740 -0.099 0.000 0.190 543 N C 1.918 177.383 175.510 -0.075 0.000 1.024 543 N CA 1.633 54.613 53.050 -0.117 0.000 0.853 543 N CB -0.045 38.360 38.487 -0.138 0.000 1.008 543 N HN 0.357 nan 8.380 nan 0.000 0.424 544 H N -0.418 118.601 119.070 -0.085 0.000 2.333 544 H HA 0.069 4.565 4.556 -0.099 0.000 0.302 544 H C 2.233 177.528 175.328 -0.055 0.000 1.075 544 H CA 1.750 57.778 56.048 -0.035 0.000 1.348 544 H CB -0.298 29.488 29.762 0.040 0.000 1.393 544 H HN 0.221 nan 8.280 nan 0.000 0.509 545 M N 0.583 120.170 119.600 -0.021 0.000 2.082 545 M HA -0.160 4.261 4.480 -0.099 0.000 0.258 545 M C 1.996 178.027 176.300 -0.447 0.000 1.069 545 M CA 2.240 57.492 55.300 -0.080 0.000 1.102 545 M CB -0.123 32.548 32.600 0.118 0.000 1.336 545 M HN 0.366 nan 8.290 nan 0.000 0.404 546 V N -1.597 117.935 119.914 -0.636 0.000 3.241 546 V HA -0.175 3.886 4.120 -0.099 0.000 0.269 546 V C 1.360 177.159 176.094 -0.492 0.000 1.151 546 V CA 1.429 63.119 62.300 -1.016 0.000 1.158 546 V CB -1.159 30.132 31.823 -0.886 0.000 0.764 546 V HN 0.606 nan 8.190 nan 0.000 0.508 547 Q N -0.326 119.241 119.800 -0.388 0.000 2.319 547 Q HA 0.175 4.456 4.340 -0.099 0.000 0.202 547 Q C 0.260 176.085 176.000 -0.292 0.000 0.896 547 Q CA -0.050 55.589 55.803 -0.273 0.000 0.942 547 Q CB 0.267 28.860 28.738 -0.241 0.000 1.083 547 Q HN 0.635 nan 8.270 nan 0.000 0.510 548 Q N 0.616 120.159 119.800 -0.428 0.000 2.260 548 Q HA 0.057 4.338 4.340 -0.099 0.000 0.242 548 Q C 0.381 176.131 176.000 -0.416 0.000 0.932 548 Q CA 0.026 55.527 55.803 -0.503 0.000 0.891 548 Q CB 0.789 28.974 28.738 -0.923 0.000 1.222 548 Q HN 0.090 nan 8.270 nan 0.000 0.453 549 D N 0.828 121.071 120.400 -0.262 0.000 2.178 549 D HA -0.162 4.419 4.640 -0.099 0.000 0.201 549 D C 1.636 177.880 176.300 -0.092 0.000 0.980 549 D CA 1.394 55.319 54.000 -0.124 0.000 0.842 549 D CB 0.016 40.796 40.800 -0.033 0.000 0.948 549 D HN 0.649 nan 8.370 nan 0.000 0.472 550 Y N -0.239 120.090 120.300 0.048 0.000 2.571 550 Y HA 0.084 4.573 4.550 -0.102 0.000 0.294 550 Y C 0.583 176.471 175.900 -0.021 0.000 1.141 550 Y CA -0.768 57.361 58.100 0.047 0.000 1.308 550 Y CB -1.110 37.419 38.460 0.114 0.000 1.002 550 Y HN -0.226 nan 8.280 nan 0.000 0.551 551 F N 4.947 124.674 119.950 -0.371 0.000 2.506 551 F HA 0.433 4.898 4.527 -0.104 0.000 0.371 551 F C -2.576 173.006 175.800 -0.363 0.000 1.078 551 F CA -3.980 53.798 58.000 -0.370 0.000 1.195 551 F CB 0.479 39.274 39.000 -0.343 0.000 1.099 551 F HN -0.125 nan 8.300 nan 0.000 0.548 552 P HA 0.119 nan 4.420 nan 0.000 0.275 552 P C -0.070 176.605 177.300 -1.043 0.000 1.276 552 P CA -0.013 62.547 63.100 -0.899 0.000 0.782 552 P CB 0.635 31.864 31.700 -0.785 0.000 0.851 553 K N 2.771 122.854 120.400 -0.528 0.000 2.281 553 K HA -0.156 4.105 4.320 -0.099 0.000 0.203 553 K C 1.809 178.286 176.600 -0.205 0.000 1.046 553 K CA 1.403 57.527 56.287 -0.271 0.000 0.938 553 K CB -0.302 32.142 32.500 -0.093 0.000 0.737 553 K HN 0.428 nan 8.250 nan 0.000 0.458 554 A N 1.125 123.805 122.820 -0.234 0.000 2.070 554 A HA -0.107 4.154 4.320 -0.099 0.000 0.220 554 A C 1.912 179.432 177.584 -0.106 0.000 1.159 554 A CA 1.105 53.062 52.037 -0.134 0.000 0.656 554 A CB -0.433 18.494 19.000 -0.123 0.000 0.800 554 A HN 0.191 nan 8.150 nan 0.000 0.453 555 L N -1.388 119.712 121.223 -0.205 0.000 2.418 555 L HA -0.022 4.259 4.340 -0.099 0.000 0.218 555 L C 2.921 179.882 176.870 0.151 0.000 1.125 555 L CA 0.530 55.341 54.840 -0.048 0.000 0.835 555 L CB -0.490 41.505 42.059 -0.108 0.000 0.953 555 L HN 0.417 nan 8.230 nan 0.000 0.454 556 A N 1.323 124.259 122.820 0.192 0.000 1.883 556 A HA -0.138 4.122 4.320 -0.099 0.000 0.217 556 A C -0.063 177.620 177.584 0.164 0.000 1.186 556 A CA 1.696 53.894 52.037 0.269 0.000 0.624 556 A CB -1.692 17.461 19.000 0.255 0.000 0.822 556 A HN 0.264 nan 8.150 nan 0.000 0.444 557 P HA -0.100 nan 4.420 nan 0.000 0.217 557 P C 1.197 178.574 177.300 0.128 0.000 1.150 557 P CA 0.754 63.916 63.100 0.103 0.000 0.832 557 P CB -0.060 31.683 31.700 0.072 0.000 0.787 558 L N -1.533 119.778 121.223 0.146 0.000 2.056 558 L HA -0.103 4.178 4.340 -0.099 0.000 0.207 558 L C 2.491 179.526 176.870 0.275 0.000 1.078 558 L CA 1.564 56.532 54.840 0.212 0.000 0.749 558 L CB -1.510 40.642 42.059 0.156 0.000 0.901 558 L HN -0.063 nan 8.230 nan 0.000 0.433 559 L N -1.145 120.203 121.223 0.209 0.000 2.017 559 L HA -0.241 4.040 4.340 -0.099 0.000 0.208 559 L C 2.514 179.485 176.870 0.169 0.000 1.073 559 L CA 1.100 56.054 54.840 0.190 0.000 0.745 559 L CB -0.227 41.931 42.059 0.165 0.000 0.894 559 L HN 0.272 nan 8.230 nan 0.000 0.432 560 L N 0.006 121.308 121.223 0.132 0.000 2.012 560 L HA -0.210 4.071 4.340 -0.099 0.000 0.210 560 L C 2.637 179.555 176.870 0.080 0.000 1.073 560 L CA 2.109 57.005 54.840 0.093 0.000 0.748 560 L CB -0.713 41.408 42.059 0.104 0.000 0.891 560 L HN 0.218 nan 8.230 nan 0.000 0.431 561 A N -1.215 121.652 122.820 0.078 0.000 1.908 561 A HA -0.237 4.024 4.320 -0.099 0.000 0.218 561 A C 2.038 179.491 177.584 -0.219 0.000 1.181 561 A CA 2.182 54.181 52.037 -0.064 0.000 0.627 561 A CB -1.041 17.911 19.000 -0.080 0.000 0.818 561 A HN 0.489 nan 8.150 nan 0.000 0.445 562 F N -1.297 118.669 119.950 0.025 0.000 2.664 562 F HA 0.069 4.580 4.527 -0.027 0.000 0.296 562 F C 2.029 177.837 175.800 0.014 0.000 1.125 562 F CA 0.570 58.580 58.000 0.017 0.000 1.444 562 F CB 0.254 39.261 39.000 0.012 0.000 1.114 562 F HN 0.016 nan 8.300 nan 0.000 0.576 563 V N -0.627 119.362 119.914 0.127 0.000 2.878 563 V HA -0.141 3.920 4.120 -0.099 0.000 0.250 563 V C 2.317 178.431 176.094 0.033 0.000 1.075 563 V CA 1.982 64.324 62.300 0.069 0.000 1.096 563 V CB -0.737 31.109 31.823 0.038 0.000 0.724 563 V HN 0.470 nan 8.190 nan 0.000 0.467 564 T N -2.389 112.177 114.554 0.021 0.000 3.054 564 T HA -0.018 4.273 4.350 -0.099 0.000 0.259 564 T C 1.010 175.705 174.700 -0.009 0.000 1.092 564 T CA 0.177 62.290 62.100 0.021 0.000 1.121 564 T CB -0.045 68.845 68.868 0.037 0.000 0.912 564 T HN 0.358 nan 8.240 nan 0.000 0.489 565 K N 2.836 123.203 120.400 -0.056 0.000 2.448 565 K HA 0.206 4.467 4.320 -0.099 0.000 0.278 565 K C -2.591 173.996 176.600 -0.022 0.000 1.009 565 K CA -1.743 54.495 56.287 -0.081 0.000 0.995 565 K CB 0.143 32.533 32.500 -0.184 0.000 0.917 565 K HN 0.072 nan 8.250 nan 0.000 0.481 566 P HA -0.065 nan 4.420 nan 0.000 0.264 566 P C -1.179 176.130 177.300 0.015 0.000 1.183 566 P CA 0.353 63.456 63.100 0.005 0.000 0.763 566 P CB 0.392 32.094 31.700 0.003 0.000 0.807 567 N N 1.339 120.052 118.700 0.022 0.000 2.666 567 N HA 0.030 4.711 4.740 -0.099 0.000 0.260 567 N C 0.303 175.828 175.510 0.025 0.000 1.077 567 N CA -0.233 52.834 53.050 0.028 0.000 1.026 567 N CB 1.114 39.626 38.487 0.041 0.000 1.653 567 N HN 0.027 nan 8.380 nan 0.000 0.533 568 S N 1.889 117.604 115.700 0.024 0.000 2.370 568 S HA -0.156 4.255 4.470 -0.099 0.000 0.226 568 S C 1.943 176.557 174.600 0.024 0.000 1.033 568 S CA 1.771 59.984 58.200 0.022 0.000 1.011 568 S CB -0.192 63.021 63.200 0.020 0.000 0.852 568 S HN 0.725 nan 8.310 nan 0.000 0.457 569 A N 1.330 124.166 122.820 0.028 0.000 1.908 569 A HA -0.037 4.224 4.320 -0.099 0.000 0.218 569 A C 2.122 179.724 177.584 0.030 0.000 1.181 569 A CA 1.241 53.297 52.037 0.032 0.000 0.627 569 A CB -0.697 18.325 19.000 0.037 0.000 0.818 569 A HN 0.468 nan 8.150 nan 0.000 0.445 570 L N -1.068 120.170 121.223 0.025 0.000 2.109 570 L HA -0.143 4.138 4.340 -0.099 0.000 0.207 570 L C 2.435 179.299 176.870 -0.010 0.000 1.086 570 L CA 1.332 56.178 54.840 0.010 0.000 0.760 570 L CB -0.520 41.545 42.059 0.010 0.000 0.910 570 L HN 0.440 nan 8.230 nan 0.000 0.437 571 E N -0.358 119.843 120.200 0.002 0.000 2.268 571 E HA -0.135 4.156 4.350 -0.099 0.000 0.195 571 E C 2.122 178.724 176.600 0.004 0.000 0.995 571 E CA 1.014 57.414 56.400 -0.000 0.000 0.836 571 E CB 0.084 29.794 29.700 0.017 0.000 0.763 571 E HN 0.339 nan 8.360 nan 0.000 0.491 572 S N -0.305 115.404 115.700 0.014 0.000 2.489 572 S HA -0.034 4.376 4.470 -0.099 0.000 0.228 572 S C 0.907 175.526 174.600 0.031 0.000 0.995 572 S CA 0.345 58.559 58.200 0.022 0.000 0.934 572 S CB 0.337 63.553 63.200 0.027 0.000 0.771 572 S HN 0.292 nan 8.310 nan 0.000 0.522 573 C N 2.715 122.035 119.300 0.032 0.000 2.808 573 C HA 0.346 4.747 4.460 -0.099 0.000 0.261 573 C C 2.099 177.092 174.990 0.005 0.000 1.574 573 C CA -0.953 58.108 59.018 0.071 0.000 1.611 573 C CB -1.487 26.324 27.740 0.119 0.000 2.726 573 C HN 0.660 nan 8.230 nan 0.000 0.528 574 S N 1.180 116.850 115.700 -0.049 0.000 2.365 574 S HA -0.282 4.129 4.470 -0.099 0.000 0.225 574 S C 1.557 175.979 174.600 -0.297 0.000 1.039 574 S CA 1.613 59.653 58.200 -0.267 0.000 1.033 574 S CB -0.644 62.489 63.200 -0.112 0.000 0.887 574 S HN 0.603 nan 8.310 nan 0.000 0.447 575 F N 3.255 123.159 119.950 -0.076 0.000 2.069 575 F HA -0.008 4.461 4.527 -0.098 0.000 0.298 575 F C 2.646 178.463 175.800 0.029 0.000 1.113 575 F CA 1.275 59.298 58.000 0.040 0.000 1.214 575 F CB -1.081 37.976 39.000 0.094 0.000 0.978 575 F HN 0.290 nan 8.300 nan 0.000 0.474 576 A N 0.450 123.310 122.820 0.066 0.000 1.933 576 A HA -0.196 4.065 4.320 -0.099 0.000 0.218 576 A C 2.419 179.893 177.584 -0.182 0.000 1.175 576 A CA 1.684 53.676 52.037 -0.076 0.000 0.628 576 A CB -0.881 18.163 19.000 0.072 0.000 0.814 576 A HN 0.502 nan 8.150 nan 0.000 0.444 577 R N -1.261 119.135 120.500 -0.173 0.000 2.073 577 R HA -0.174 4.107 4.340 -0.099 0.000 0.234 577 R C 2.105 178.304 176.300 -0.168 0.000 1.134 577 R CA 1.703 57.694 56.100 -0.182 0.000 0.952 577 R CB -0.448 29.724 30.300 -0.213 0.000 0.850 577 R HN 0.633 nan 8.270 nan 0.000 0.433 578 H N -0.110 118.878 119.070 -0.136 0.000 2.353 578 H HA -0.017 4.480 4.556 -0.098 0.000 0.300 578 H C 2.325 177.505 175.328 -0.248 0.000 1.090 578 H CA 1.669 57.623 56.048 -0.157 0.000 1.327 578 H CB -0.364 29.329 29.762 -0.115 0.000 1.383 578 H HN 0.202 nan 8.280 nan 0.000 0.508 579 S N 0.805 116.359 115.700 -0.243 0.000 2.356 579 S HA -0.122 4.289 4.470 -0.099 0.000 0.223 579 S C 2.291 176.748 174.600 -0.237 0.000 1.032 579 S CA 1.075 59.091 58.200 -0.307 0.000 1.005 579 S CB -0.431 62.482 63.200 -0.478 0.000 0.867 579 S HN 0.200 nan 8.310 nan 0.000 0.449 580 L N 1.847 122.937 121.223 -0.222 0.000 2.046 580 L HA 0.002 4.283 4.340 -0.099 0.000 0.208 580 L C 1.947 178.665 176.870 -0.252 0.000 1.077 580 L CA 1.574 56.293 54.840 -0.201 0.000 0.747 580 L CB -0.683 41.281 42.059 -0.158 0.000 0.896 580 L HN 0.280 nan 8.230 nan 0.000 0.432 581 L N -1.057 119.995 121.223 -0.286 0.000 2.017 581 L HA -0.199 4.082 4.340 -0.099 0.000 0.208 581 L C 2.730 179.020 176.870 -0.968 0.000 1.073 581 L CA 1.035 55.569 54.840 -0.510 0.000 0.745 581 L CB -0.717 41.129 42.059 -0.355 0.000 0.894 581 L HN 0.340 nan 8.230 nan 0.000 0.432 582 Q N -0.433 118.997 119.800 -0.616 0.000 2.135 582 Q HA -0.183 4.098 4.340 -0.099 0.000 0.204 582 Q C 2.229 178.057 176.000 -0.286 0.000 0.981 582 Q CA 2.101 57.648 55.803 -0.427 0.000 0.856 582 Q CB -0.522 28.134 28.738 -0.137 0.000 0.902 582 Q HN 0.503 nan 8.270 nan 0.000 0.425 583 T N 1.580 115.984 114.554 -0.250 0.000 2.777 583 T HA -0.045 4.245 4.350 -0.099 0.000 0.266 583 T C 2.054 176.666 174.700 -0.146 0.000 1.040 583 T CA 0.632 62.637 62.100 -0.159 0.000 1.141 583 T CB -0.170 68.605 68.868 -0.155 0.000 0.868 583 T HN 0.170 nan 8.240 nan 0.000 0.444 584 L N -0.118 120.977 121.223 -0.214 0.000 2.131 584 L HA -0.094 4.187 4.340 -0.099 0.000 0.210 584 L C 2.210 179.093 176.870 0.021 0.000 1.092 584 L CA 1.419 56.191 54.840 -0.113 0.000 0.759 584 L CB -0.622 41.363 42.059 -0.123 0.000 0.903 584 L HN 0.428 nan 8.230 nan 0.000 0.435 585 Y N -0.028 120.266 120.300 -0.009 0.000 2.333 585 Y HA -0.216 4.274 4.550 -0.100 0.000 0.290 585 Y C 2.300 178.196 175.900 -0.006 0.000 1.144 585 Y CA 0.482 58.579 58.100 -0.006 0.000 1.228 585 Y CB -0.118 38.337 38.460 -0.010 0.000 0.985 585 Y HN 0.164 nan 8.280 nan 0.000 0.542 586 K N -0.044 120.430 120.400 0.124 0.000 2.379 586 K HA 0.079 4.340 4.320 -0.099 0.000 0.194 586 K C 0.756 177.380 176.600 0.039 0.000 1.031 586 K CA -0.046 56.280 56.287 0.065 0.000 1.037 586 K CB 0.254 32.773 32.500 0.032 0.000 0.824 586 K HN -0.015 nan 8.250 nan 0.000 0.516 587 V N 0.000 119.939 119.914 0.041 0.000 2.409 587 V HA 0.000 4.061 4.120 -0.099 0.000 0.244 587 V CA 0.000 62.326 62.300 0.043 0.000 1.235 587 V CB 0.000 31.871 31.823 0.080 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556